lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4ccc(Cl)cn4)ncc32)cc(OC)c1
InChIKey: YUGYKNSPWAWSHJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.4, ALogP 5.89, HBA 6, HBD 1, PSA 78.27, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(B(O)O)cc3)c(OC)c2)[C@H]1NC(C)=O
InChIKey: PSMQYBFEMDSRQS-HNPKZYAISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 55050 nM (pChEMBL 4.260000228881836)
Descriptors: MW 554.45
Compound (SMILES): O=C(Nc1cccc(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1C1=CCC2(CC1)CC2
InChIKey: RLJTVFLHJOTPQN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of human recombinant KIF18A (1 to 374) assessed as luminescence measured after 70 mins by ADP-Glo motor assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 546.64, ALogP 4.65, HBA 6, HBD 3, PSA 111.63, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CCN(c2c(C(=O)N3CCOCC3)cc(Br)cc2C(F)(F)F)C1)c1cc(=O)[nH]c2c(F)cccc12
InChIKey: XUZVJNNDQFQTOU-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 611.39, ALogP 3.93, HBA 5, HBD 2, PSA 94.74, QED 0.44
Compound (SMILES): COC(=O)N[C@@H]1C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@H](NC2=O)C(=O)OCC1(C)C)C3(C)C
InChIKey: WGSCCRBPGFMVGC-NJWJYKKWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 503.56, ALogP -0.32, HBA 8, HBD 3, PSA 166.93, QED 0.41
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1cccnc1
InChIKey: FVMKFVVIHLUROK-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 367.41, ALogP 3.15, HBA 6, HBD 1, PSA 95.37, QED 0.84
Compound (SMILES): Cc1cc(C)cc(S2(=O)=N[Se]c3c(C)cc(C)cc32)c1
InChIKey: BTEQOOPUKGORQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 38230 nM (pChEMBL 4.420000076293945)
Descriptors: MW 350.35
Compound (SMILES): COCOc1ncc2c(-c3nc4ccc(OC)cc4s3)cc(C)cc2n1
InChIKey: SSCVCFHBERJODR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 367.43, ALogP 4.21, HBA 7, HBD 0, PSA 66.36, QED 0.49
Compound (SMILES): N#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C(=O)Nc1ccccc12
InChIKey: VSCAYTJSMLHOAS-PMYIEUMKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 631.63, ALogP 1.56, HBA 7, HBD 3, PSA 165.54, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4ccccc4C#N)c3)c(=O)c2c1
InChIKey: QVKOUFGELMIHRV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 549.42, ALogP 3.77, HBA 8, HBD 1, PSA 138.99, QED 0.37
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6cccc(NC7CCC(=O)NC7=O)c6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SZZSPKKSTUAQNB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 943.07, ALogP 4.29, HBA 14, HBD 3, PSA 183.78, QED 0.13
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(-c2ccsc2)cc14
InChIKey: MKEMNBPIGWRLTQ-OPXDIOCMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.54, ALogP 4.56, HBA 5, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Nc1nc2ccccn2c1-c1ccc2c(n1)N(Cc1ccccc1)C(=O)CO2
InChIKey: HYGIVLZHIGBKOG-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 371.4, ALogP 2.9, HBA 6, HBD 1, PSA 85.75, QED 0.6
Compound (SMILES): Cc1ccc(NCC2(C)CCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: KMZFYHXAHHZBTC-YDONVPIESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.53, ALogP 4.8, HBA 3, HBD 3, PSA 53.16, QED 0.57
Compound (SMILES): CCc1nc(C(C)C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: KOHWAUYOCGRKHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2711 nM (pChEMBL 5.570000171661377)
Descriptors: MW 557.67, ALogP 7.65, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Br)cc21)NC1(C(=O)O)CCCCC1
InChIKey: GIYNLZOEYUROTF-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.25, ALogP 2.08, HBA 4, HBD 2, PSA 95.94, QED 0.79
Compound (SMILES): CC1(C)COC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)OC1CC1)C4(C)C)C(=O)N2
InChIKey: WUIAGQXPQZVZST-KTQPIVTQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 529.59, ALogP 0.21, HBA 8, HBD 3, PSA 166.93, QED 0.43
Compound (SMILES): C#CCN(C)Cc1ccc2c(ccn2C(=O)c2cc(C(C)C)c(O)cc2O)c1
InChIKey: MSWBSUSVFGJYRN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha using geldanamycin as substrate incubated for 30 min by fluorescence polarization-based quantification method
Measurement: IC50 = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 376.46, ALogP 3.93, HBA 5, HBD 2, PSA 65.7, QED 0.66
Compound (SMILES): CCCCc1ccc(NC(C)=O)c(C)c1
InChIKey: ZFVMECVBUGMWIX-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 205.3, ALogP 3.3, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): O=C1CCC(c2cn[nH]c2)C(=O)N1
InChIKey: KWUBEHLVHCUJSB-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 179.18, ALogP -0.07, HBA 3, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): Cc1cccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)c1
InChIKey: KXAIYDMMSFQUAP-NRFANRHFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 108.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.54, ALogP 4.76, HBA 5, HBD 1, PSA 70.87, QED 0.5
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](NC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)c(F)c1)[C@@H](C)c1ccc(Cl)cc1
InChIKey: BDVSRABIKXENIF-UOAUAQBLSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.08, ALogP 4.55, HBA 5, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(F)c2[nH]c1=O
InChIKey: XEXIFVPBXCUQCO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 442.47, ALogP 1.84, HBA 6, HBD 2, PSA 94.22, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3cccc(C#N)c3)o2)c(C(=O)O)c1
InChIKey: CMACVPIQMOQESP-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.44, ALogP 5.44, HBA 5, HBD 2, PSA 112.56, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: UPTIOGNZXOWNBC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 859, ALogP 5.23, HBA 14, HBD 4, PSA 202.01, QED 0.06
Compound (SMILES): Cc1cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cc(C)c1F
InChIKey: BAAOHQWQSHSRIT-NRFANRHFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 471.56, ALogP 5.21, HBA 5, HBD 1, PSA 70.87, QED 0.44
Compound (SMILES): COc1cccc(-c2cc3cc(F)cc(C(N)=O)c3oc2=O)c1
InChIKey: DGBNREMPSDNKSS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 in human SUM149PT cells incubated for 48 hrs by HRP-ELISA
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 313.28, ALogP 2.71, HBA 4, HBD 1, PSA 82.53, QED 0.75
Compound (SMILES): COc1cc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1F
InChIKey: CPNIAQVBJRGYTE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.53, ALogP 4.35, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): COc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)c1
InChIKey: MDKFHSRASFWEEK-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.46, ALogP 5.58, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): CN(C)C(=O)c1ccc(COc2ccccc2/C=C2/CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: UUVCOKPTNJHGTQ-STZFKDTASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using FS-3 as substrate preincubated with compound for 10 mins followed by substrate addition measured for 30 mins by fluorometric kinetic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.94, ALogP 4.97, HBA 4, HBD 0, PSA 66.92, QED 0.37
Compound (SMILES): CC(=O)NC1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(C(C)(C)C)cc2)CC1
InChIKey: YPAVNGTVINYEML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 512.72, ALogP 4.22, HBA 4, HBD 1, PSA 72.96, QED 0.63
Compound (SMILES): O=C(CBr)NCc1c[nH]c2ccccc12
InChIKey: NEZOLJLXVGQZDO-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 267.13, ALogP 2.18, HBA 1, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1nncs1
InChIKey: KGEKXSDENWJFAE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6His-tagged human Aurora kinase A incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 383.41, ALogP 2.29, HBA 8, HBD 1, PSA 90.52, QED 0.57
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: CNRSKKWDOFCHQQ-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 758.01, ALogP 8.96, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: JPDOWBYGYOZSPJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.191 nM (pChEMBL 9.720000267028809)
Descriptors: MW 788.87, ALogP 3.28, HBA 14, HBD 4, PSA 202.01, QED 0.08
Compound (SMILES): CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCC(=O)NCCO)OC(=O)Cc1ccccc1
InChIKey: BOSINHWKPDUPHY-NKKCGQJESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 517.71, ALogP 5.44, HBA 6, HBD 2, PSA 101.93, QED 0.12
Compound (SMILES): O=C(O)CCc1c(Cl)c(O)c(O)c(O)c1Cl
InChIKey: KCDOKPGYZBWBHT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 267.06, ALogP 2.13, HBA 4, HBD 4, PSA 97.99, QED 0.63
Compound (SMILES): O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: PLAVEVNZINHKID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate incubated for 30 mins by Ellman's method
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 591.71, ALogP 6.48, HBA 7, HBD 4, PSA 128.62, QED 0.13
Compound (SMILES): O=C(NC1CCCc2ccccc21)[C@H]1C[C@H](c2ccccc2)CN1C(=O)CCl
InChIKey: KZSUSSNBHJRNLJ-MNBHBKLXSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Inhibition of S100A4 (unknown origin) in presence of GSH by HTRF analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 396.92, ALogP 3.8, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): COc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nccs1
InChIKey: DAZIPBXVFDEIMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 378.44, ALogP 2.08, HBA 9, HBD 3, PSA 132.12, QED 0.59
Compound (SMILES): O=C(c1ccc(I)cc1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: QIAYAKZEHHVYPU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced increase in fluorescence preincubated for 30 mins followed by BzATP addition and measured after 15 mins by YO-PRO-1 based inverted fluorescence microscopic analysis
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 664.53, ALogP 5.95, HBA 7, HBD 0, PSA 94.39, QED 0.16
Compound (SMILES): COc1ccc([C@@H]2O[C@H](c3ccc(OC(C)C(O)c4ccc5c(c4)COC5)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC
InChIKey: YMCFELXVPJGVMW-OXMWGKJMSA-N
Target: Acetyl-CoA acetyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P24752
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 534.65, ALogP 6.33, HBA 7, HBD 1, PSA 75.61, QED 0.34
Compound (SMILES): S=C(NCc1ccncc1)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1
InChIKey: HWWSMXOXKDDEPI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.54, ALogP 4.64, HBA 6, HBD 2, PSA 88.51, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)[C@@H](N)CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CSSC[C@H](NC3=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N2)NC1=O
InChIKey: UJDWUVVMQYRRSE-HCIGELITSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current at -80 mV holding potential incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1797.02
Compound (SMILES): Cc1cncc(-c2cc(NCCOCCO)n3ncc(-c4ccccc4)c3n2)c1
InChIKey: YBNPKAJEXDENTF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 389.46, ALogP 3.19, HBA 7, HBD 2, PSA 84.57, QED 0.45
Compound (SMILES): O=C(CCCCCCOc1cccc2cccnc12)NO
InChIKey: HVHZNAVUDXEBEV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate by spectramax microplate reader analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 288.35, ALogP 3.07, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): CN(C)C(=O)CCc1cc2c(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: FEQFWDWIURPDSF-VYKPMFJBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 718.85, ALogP 6.82, HBA 8, HBD 2, PSA 106.65, QED 0.16
Compound (SMILES): C=CCNC(=O)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChIKey: SBKGZMOVLAJTJX-QXMHVHEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.59, ALogP 5.87, HBA 3, HBD 1, PSA 55.4, QED 0.17
Compound (SMILES): CC(C)c1onc(-c2ccccc2Br)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: HIYQAEPANFEJRZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 492.37, ALogP 7.17, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2nc(C#Cc3ccc(-c4c[nH]c(C)n4)cc3)c(C(N)=O)c2N)cc1
InChIKey: YJBLSBQNIRKXCA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 2.84, HBA 6, HBD 4, PSA 144.71, QED 0.26
Compound (SMILES): C=C(C(=O)Nc1ccc(OCc2ccccc2)c(OC)c1)C(F)(F)F
InChIKey: YLZNCGGVIKAHDJ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 351.32, ALogP 4.33, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COc1ccnc2c(-c3c(C)ccc(O)c3C)c(N)c(C(N)=O)cc12
InChIKey: FWFBYJHHFKHVDY-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 337.38, ALogP 2.91, HBA 5, HBD 3, PSA 111.46, QED 0.64
Compound (SMILES): O=C(OCn1cncn1)c1cc2c3ccccc3n(Cc3cc(F)c(F)c(F)c3)c2cn1
InChIKey: HBYHBCLUDQEDAW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.38, ALogP 4.06, HBA 7, HBD 0, PSA 74.83, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccc(CCCCn2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)cc1
InChIKey: UYBCYXRUEDRFKD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 496.57, ALogP 3.97, HBA 8, HBD 2, PSA 117.18, QED 0.2
Compound (SMILES): CSN1C(=O)C[C@H]1CC/C=C/C(=O)Nc1ccccc1
InChIKey: AQKUBHMNRAFRTE-BCRSCGJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.39, ALogP 2.84, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: XARABZCJEQGSGX-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.68, ALogP 6.45, HBA 5, HBD 3, PSA 95.86, QED 0.09
Compound (SMILES): O=C1C[C@H]2CCCN2C(=O)c2cncc(c2)/C=C/CCCCCNC(=O)[C@@H](Cc2ccc(F)cc2F)N1
InChIKey: OTCKIXQVNSCRBI-DSXJZEJNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 510.59, ALogP 3.79, HBA 4, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6cccc(Br)c6)cc5)[nH]c4c3)cc2)CC1
InChIKey: JBINULMQDYXBCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 566.5, ALogP 6.66, HBA 4, HBD 2, PSA 64.26, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: RVVSZXIMALWRPZ-LQJZCPKCSA-O
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 762.94, ALogP 2.82, HBA 6, HBD 8, PSA 212.52, QED 0.02
Compound (SMILES): COCc1ncc2c(-c3nc4cc(F)c(OCCOC(=O)N5CCOCC5)cc4s3)cc(C)cc2n1
InChIKey: AOGWHQZIAPOKNY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 512.56, ALogP 4.35, HBA 9, HBD 0, PSA 95.9, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(-c4cn(CC(=O)NCCCC(=O)NO)nn4)cc3)n2)cc1
InChIKey: RDVCZEIDSLKGPN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 565.62, ALogP 1.92, HBA 11, HBD 5, PSA 193.12, QED 0.1
Compound (SMILES): CCn1cc(C2CC2)c2c(Cc3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: ZKHJEZHDEAOQOJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 376.38, ALogP 3.64, HBA 5, HBD 0, PSA 52.71, QED 0.7
Compound (SMILES): Oc1ccccc1-c1nc(NCN2CCOCC2)c2ccccc2n1
InChIKey: CRXQWZGZEIJLQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR C797S/T790M/Del19 mutant (unknown origin)
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 336.4, ALogP 2.7, HBA 6, HBD 2, PSA 70.51, QED 0.76
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1)N(C)C
InChIKey: QUQGCQDEZFMVJK-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.9, ALogP 4.78, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): CCOC(=O)Nc1ccc(OCc2ccc(F)cc2)nc1NC(C)=O
InChIKey: ZRPIUQZKRPQZAB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 347.35, ALogP 3.33, HBA 5, HBD 2, PSA 89.55, QED 0.84
Compound (SMILES): Cn1ncc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5C[C@@H](N)C6)cnc34)ccc21
InChIKey: ZUUALGPAWOPUMK-CLLJXQQHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild type SHP2 (1 to 535 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.91, ALogP 3.62, HBA 6, HBD 2, PSA 88.65, QED 0.53
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CNC(=O)CNC(=O)/C=C/C(=O)N3CC(F)(F)C3)c2)n1
InChIKey: DPUBELIKWLGUHN-DGSRBQDKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 658.71, ALogP 3.23, HBA 8, HBD 3, PSA 143.25, QED 0.2
Compound (SMILES): O=C(NCc1nnnn1-c1ccc(Cl)cc1)Nc1cccs1
InChIKey: VLMLBUJMOQYSNI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.79, ALogP 2.7, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): CC[C@H]1CN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2ncccc2O1
InChIKey: FPJQYVJROWEOEU-SFHVURJKSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of N-terminal His6 maltose binding protein-tagged BCKDK (unknown origin) extracted from Escherichia coli BL21(DE3) cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.47, ALogP 4.11, HBA 6, HBD 1, PSA 79.82, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)cc1
InChIKey: RWTWGNSOQPLEKC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 454.49, ALogP 3, HBA 8, HBD 2, PSA 117.18, QED 0.34
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCc1ccc2ccccc2c1
InChIKey: ZSYFHBMNZWYKFH-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 321.31, ALogP 2.8, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: HHKWGHVLYIUKFC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 510.64, ALogP 5.18, HBA 7, HBD 2, PSA 111.03, QED 0.27
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(OC)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: LLVJUTPIIKOAOI-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 768.8, ALogP 3.43, HBA 14, HBD 2, PSA 172.55, QED 0.27
Compound (SMILES): Cc1ccc(NC2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: OIWAGWJOQDLDHL-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by FRET analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 515.75, ALogP 7.45, HBA 5, HBD 2, PSA 44.37, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c2c(N)noc2n1
InChIKey: KQTLGJCATBGYOP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.48, ALogP 5.33, HBA 5, HBD 2, PSA 94.04, QED 0.48
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6cscn6)CC5)C4)ccc23)c1
InChIKey: TXKBLDWXWHAMCW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) using chicken nucleosomes as substrate and [3]SAM as cofactor preincubated for 1 hr followed by substrate/co-factor addition measured after 1 hr by Microscint-O scintillant analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 705.35, ALogP 5.94, HBA 8, HBD 3, PSA 114.51, QED 0.18
Compound (SMILES): CCn1ccc2c(Cc3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: YXIISJGCCYTWPE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.32, ALogP 2.76, HBA 5, HBD 0, PSA 52.71, QED 0.74
Compound (SMILES): CCn1cc(Cl)c2c(Cc3ccc(N4CCCCC4)nc3)n(C)nc2c1=O
InChIKey: VGOUCUCCGUXEMQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.9, ALogP 3.38, HBA 6, HBD 0, PSA 55.95, QED 0.69
Compound (SMILES): C#CCN(C)Cc1ccc(N(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: FAZMDENTETZAFS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha using geldanamycin as substrate incubated for 30 min by fluorescence polarization-based quantification method
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 366.46, ALogP 3.56, HBA 4, HBD 2, PSA 64.01, QED 0.77
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)c2cnc3ccccn23)CC1
InChIKey: JLYIXWUHYBKCGL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 409.47, ALogP 1.4, HBA 7, HBD 0, PSA 98.78, QED 0.59
Compound (SMILES): CCc1cc(C#N)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: JSSBPTKDOAZFMF-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 392.44, ALogP 3.47, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2/N=N/c2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC
InChIKey: GKOHLCLVRUALIB-BSRQYYOTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 580.69, ALogP 6.99, HBA 8, HBD 1, PSA 93.98, QED 0.19
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: XVHYCEURKGYNEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 496.61, ALogP 4.79, HBA 7, HBD 2, PSA 111.03, QED 0.31
Compound (SMILES): O=C(c1ccc([125I])cc1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: QIAYAKZEHHVYPU-DYSJZCPFSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Binding affinity to recombinant human P2X7 receptor expressed in HEK293 cell membrane assessed as dissociation constant incubated for 90 mins by saturation binding assay
Measurement: Kd = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 664.53, ALogP 5.95, HBA 7, HBD 0, PSA 94.39, QED 0.16
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cccc(C(F)(F)F)c3)no2)cc1O
InChIKey: FOFOZKGWVFJITM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 3683 nM (pChEMBL 5.429999828338623)
Descriptors: MW 407.3, ALogP 2.94, HBA 6, HBD 3, PSA 125.55, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Br)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: IWBXFXUMWLMJCJ-BRJLIKDPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 425.2 nM (pChEMBL 6.369999885559082)
Descriptors: MW 538.88, ALogP 4.81, HBA 5, HBD 2, PSA 101.62, QED 0.26
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCNC(=O)c4ccc(O[C@H]5CC[C@H](NC(=O)Nc6ccc(OC(F)(F)F)cc6)CC5)cc4)cc3C2=O)C(=O)N1
InChIKey: YUDXORREDQXSJR-PGIADSNQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 912.92, ALogP 4.41, HBA 13, HBD 5, PSA 221.19, QED 0.07
Compound (SMILES): Cc1ccc(O)c(C)c1-c1cc2cnc(Nc3ccccn3)nc2n(C)c1=O
InChIKey: BBKJTXXPJNKTIM-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to PKMYT1 (unknown origin) assessed as dissociation constant
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 373.42, ALogP 3.46, HBA 7, HBD 2, PSA 92.93, QED 0.57
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCC(c5cccc6c5OCO6)CC4)n3-2)OCCO1
InChIKey: IBSJDJJTVVMEIP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 480.95, ALogP 3.88, HBA 8, HBD 0, PSA 70.87, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1CO
InChIKey: LEWNEJWJUVOMDR-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
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 598.73, ALogP 4.64, HBA 9, HBD 3, PSA 154.46, QED 0.25
Compound (SMILES): CCCCC[C@@H]1OC2=C(C(=O)N(OC)C2=O)[C@H](O)[C@@]1(C)O
InChIKey: YTKIYHAVWVICPJ-PSEJXSGSSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation at Tyr705 in human HeLa cells by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.32, ALogP 0.26, HBA 6, HBD 2, PSA 96.3, QED 0.56
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccc(F)cc1
InChIKey: XYUFRCGDUIGZMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 221.19, ALogP 0.52, HBA 4, HBD 2, PSA 83.56, QED 0.79
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: HBUMRFKWENFRGH-RIXLRPCGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 457.54, ALogP 3.96, HBA 4, HBD 2, PSA 87.07, QED 0.68
Compound (SMILES): c1ccc(-c2cc(NCCn3ccnc3)n3ncc(-c4ccccc4)c3n2)cc1
InChIKey: QPOPCFMQOFUSMQ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 10020 nM (pChEMBL 5)
Descriptors: MW 380.46, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)c(C(F)(F)F)c1
InChIKey: GMFGBVAZGITOFM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 15 mins by absorbance based microplate reader analysis
Measurement: IC50 = 28010 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.32, ALogP 5.13, HBA 4, HBD 1, PSA 84.58, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: POAXXXFPOYBZFD-QBYQTENFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1987.2
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCc2c[nH]c3ccc(O)cc23)c1)N(C)C
InChIKey: ICCOMUGUNPJEBE-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 367.45, ALogP 3.83, HBA 4, HBD 3, PSA 77.59, QED 0.62