lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)Nc2cccc(C(=O)O)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: JBHRXHPDNOBPDJ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 501.93, ALogP 5.2, HBA 7, HBD 4, PSA 128.85, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4ccc(O)cc4)nc4sccn34)n2)cc1
InChIKey: ARNPINFHUMHSCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 11320 nM (pChEMBL 4.949999809265137)
Descriptors: MW 506.61, ALogP 3.92, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): COc1cc(N(Cc2cccnc2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCOCC1
InChIKey: PWJLMCRBQDQJAJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 508.62, ALogP 3.11, HBA 8, HBD 1, PSA 93.98, QED 0.38
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1F
InChIKey: QFFXKXRDGMHFBI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 548.69, ALogP 3.51, HBA 8, HBD 4, PSA 136.55, QED 0.39
Compound (SMILES): Cc1cc(Cn2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIKey: LQUYFWRKFWJAJB-VQIMIIECSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic substrate measured by microplate reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 581.99, ALogP 5.37, HBA 7, HBD 1, PSA 105.9, QED 0.31
Compound (SMILES): O=C(Nc1cc(C2CC2)nc(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: ZQZCUKKGSZVKNC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 590.7, ALogP 3.96, HBA 8, HBD 3, PSA 127.76, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: WGFBHMINPQVLAT-KEIDJTHHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 737.9, ALogP 0.73, HBA 10, HBD 5, PSA 219.74, QED 0.24
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(N2Cc3c(cccc3C(F)(F)F)C2=O)nc(C2(C)CC2)c1
InChIKey: DJOOIPFLZUNXFJ-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 455.48, ALogP 4.79, HBA 5, HBD 0, PSA 63.91, QED 0.56
Compound (SMILES): CCc1cc(NCCN(C)C)c2c(F)cc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: UHMCRKBJNMBBCS-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 578.7, ALogP 4.81, HBA 10, HBD 2, PSA 115.6, QED 0.24
Compound (SMILES): Cc1ccc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)cc1
InChIKey: ZZAJCKFJMOXCIC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 362.44, ALogP 5.73, HBA 4, HBD 1, PSA 61.6, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1CC[C@@]2(CNc3ncc(-c4ccc(N)c(C(=O)N(C)C)c4F)c(Cl)c32)C1
InChIKey: LDUCKJFAEAZQCE-SAHAZLINSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation incubated for 30 mins followed by anti-CD3, biotinylated anti-SLP76 and TMB substrate addition measured after 3 hrs by ELISA assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 445.93, ALogP 3.03, HBA 5, HBD 3, PSA 100.35, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc32)CC1
InChIKey: JUMDBDJGGBSCON-JLHXZSQLSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 682.94, ALogP 4.98, HBA 7, HBD 4, PSA 138.56, QED 0.13
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(NC3CN(c4ncc(C(F)(F)F)cn4)C3)nccc12
InChIKey: IIPGNBVNEZAGRM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.46, ALogP 4.57, HBA 7, HBD 1, PSA 66.83, QED 0.51
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(F)(F)C(F)(F)F)cc13
InChIKey: AFLNMGAGYFICEC-PVAVHDDUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Citalopram from NET (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 5.03, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(N)=O)cn3)cc(OC(C)C)c2)n1)OCC
InChIKey: VERWMGZFDDCAOA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 532.49, ALogP 3.83, HBA 11, HBD 2, PSA 169.78, QED 0.31
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(-c3ccc(CN4CCOCC4)cc3)c(Cl)c2C1=O
InChIKey: VXKLJLVDSREJRE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 571.51, ALogP 4.59, HBA 6, HBD 1, PSA 78.11, QED 0.47
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCC/C2=N\O
InChIKey: ICTVMUIVBRMGRN-SGWCAAJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 467.64, ALogP 4.54, HBA 7, HBD 2, PSA 81.06, QED 0.5
Compound (SMILES): CCc1cccc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: XTDYADGDYXZHRN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 551.43, ALogP 5.89, HBA 6, HBD 1, PSA 64.86, QED 0.3
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: PWPJSWJSLGWZRB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 561.56, ALogP 4.74, HBA 6, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O
InChIKey: UOQFUUGMEGWYJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 162.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 455.82, ALogP 4, HBA 6, HBD 1, PSA 86.35, QED 0.61
Compound (SMILES): CCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIKey: WMTKXGPZOYFHAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.53, ALogP 5.75, HBA 9, HBD 2, PSA 125.11, QED 0.31
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@H](C)Oc1ccccn1
InChIKey: CCUMIOKJQCVBML-LBPRGKRZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.44, ALogP 2.83, HBA 8, HBD 2, PSA 117.76, QED 0.55
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-n4cc(C5CCCC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: PDDUXAJAJSCSBZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 5.83, HBA 7, HBD 2, PSA 90.88, QED 0.33
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(Cl)cc2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1ccccc1
InChIKey: JJPHYFKFBJEGPJ-NBGIEHNGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 487, ALogP 3.09, HBA 6, HBD 1, PSA 87.9, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: FLGXLGYYBCCTEZ-JVIFUBOQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1740.05
Compound (SMILES): CO[C@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1OC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: XZSRNHPJAHCDDQ-FVLCUVFVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.47, ALogP 3.48, HBA 8, HBD 0, PSA 100.37, QED 0.29
Compound (SMILES): O=C(O)C1CN(Cc2cc(Cl)c(OCc3cccc(-c4ccccc4)c3Br)cc2OCc2ccc3nonc3c2)C1
InChIKey: DQGKBQVTSTUFHZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 634.91, ALogP 6.98, HBA 7, HBD 1, PSA 97.92, QED 0.18
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc6ncnn56)CC4)ccc3C2=O)C(=O)N1
InChIKey: DCULZZKWTBEREG-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.52, ALogP 1.87, HBA 7, HBD 1, PSA 99.91, QED 0.6
Compound (SMILES): COc1ccccc1CCNC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: YBAQKHXCLRLKBX-ZDUSSCGKSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 288.35, ALogP 0.65, HBA 4, HBD 3, PSA 93.03, QED 0.7
Compound (SMILES): Cc1nnc2c(NC3CCN(CC(C)(C)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIKey: NGXAMXNWIHBLBN-JIMJEQGWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 562.69, ALogP 3.32, HBA 8, HBD 2, PSA 107.76, QED 0.47
Compound (SMILES): COc1cccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cnccc2C)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1
InChIKey: DLMKWUPKCXFLPE-GSDHBNRESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 633.07, ALogP 4.52, HBA 6, HBD 3, PSA 126.49, QED 0.27
Compound (SMILES): NC(=O)C1CCCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: VMHNPQBHRSGIGZ-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 incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 615.7, ALogP 2.34, HBA 10, HBD 3, PSA 168.14, QED 0.36
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: DWEKPMCICZMNTG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.34, ALogP 4.93, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1
InChIKey: BGJFZJFROCKIOO-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 349.44, ALogP 3.43, HBA 4, HBD 1, PSA 72.26, QED 0.92
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: DUHKFXDTYTXAPL-GKCIPKSASA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 591.96, ALogP 4.07, HBA 5, HBD 3, PSA 113.6, QED 0.34
Compound (SMILES): O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccccc1F
InChIKey: HSGQVYKMLWNSQL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.25, ALogP 4.2, HBA 3, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): CN1Cc2nn(C)cc2-c2cnc3[nH]cc(c3c2)-c2cnn(c2)CCCCC1=O
InChIKey: UXVJSLNUZNAQHS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) measured after 6 hrs in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.46, ALogP 2.97, HBA 6, HBD 1, PSA 84.63, QED 0.5
Compound (SMILES): Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: KBOQGODUNGSTPH-XMMPIXPASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 555.58, ALogP 4.96, HBA 6, HBD 0, PSA 63.49, QED 0.4
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(N[C@@H]2CCOC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: VHCBSGGZZKSWKX-GDBMZVCRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.5, ALogP 3.94, HBA 7, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): CC(C)(C)c1cccc(C23CC2CN(C(=O)[C@H]2C[C@]4(COC(=O)N4)C2)C3)c1
InChIKey: VVRQHSWTSCRCSL-UDBLUWHUSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL expressed in human HeLa cells assessed as amount of cleaved glycerol measured after 1 hrs by flow through assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 368.48, ALogP 2.97, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(c5ccccc5)C(F)F)CC4)ccc3C2=O)C(=O)N1
InChIKey: FDTKKYMXWLXWHH-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.52, ALogP 3.63, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): N#CC(CCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: MXTNBQDJIBGONA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 450.41, ALogP 6.02, HBA 3, HBD 0, PSA 30.27, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(CN3C(=O)CSC34CCN(C(=O)CCl)CC4)o2)cc1
InChIKey: QYTOCXSCXRCXGM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 483.01, ALogP 2.98, HBA 6, HBD 0, PSA 87.9, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(C(C)C)n1
InChIKey: PUFLHFFUBAZXAG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.63, ALogP 3.28, HBA 7, HBD 3, PSA 124.52, QED 0.52
Compound (SMILES): Cc1nccc(-c2cc3[nH]nc(N[C@H]4CCNC[C@@H]4F)c3cc2C2CC2)c1F
InChIKey: XZAOOSGKUBHZSY-ROUUACIJSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 383.45, ALogP 4.06, HBA 4, HBD 3, PSA 65.63, QED 0.64
Compound (SMILES): Cn1cnc2ncn(Cc3nc([C@H]4[C@@H]5C=C(c6ccccc6)C[C@@H]54)no3)c(=O)c21
InChIKey: TYJQINOLZPZTBH-VYDXJSESSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay (15 minutes): The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 10 minutes or 90 minutes at room temperature prior to adding agonist. Following this incubation, about an EC50 concentration of cinnamaldehyde (75) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 386.42, ALogP 2.38, HBA 8, HBD 0, PSA 91.63, QED 0.53
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(=O)C(F)(F)F
InChIKey: HEDHFDLLWZBOLO-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 506.46, ALogP 2.5, HBA 5, HBD 1, PSA 95.48, QED 0.55
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)c2ccc(Cl)s2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: ZIBTXVTYUAFLAY-OYDLWJJNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 642.07, ALogP 5.02, HBA 6, HBD 3, PSA 113.6, QED 0.24
Compound (SMILES): CCc1c(C(=O)Nc2cc(/C=C/C(=O)NO)ccc2O)[nH]c(C)c1C(C)=O
InChIKey: VLRZVZUSZCFVSS-SOFGYWHQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 domain 1 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 371.39, ALogP 2.56, HBA 5, HBD 5, PSA 131.52, QED 0.18
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1
InChIKey: FYMPCXVJKLMVHT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 502.8 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.5, ALogP 3.18, HBA 9, HBD 1, PSA 106.31, QED 0.45
Compound (SMILES): CC(=O)NCCNc1nc(C)nc(OCc2cccc(-c3ccccc3)c2C)n1
InChIKey: XZNUDIFQWHVJKD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.48, ALogP 3.28, HBA 6, HBD 2, PSA 89.03, QED 0.57
Compound (SMILES): CCCCC#Cc1ccc(NC2CCN(C(C)=O)CC2)c(C(N)=O)c1
InChIKey: HQYUBOYQBUKCDJ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 341.46, ALogP 2.75, HBA 3, HBD 2, PSA 75.43, QED 0.64
Compound (SMILES): c1cc(-c2ccc3occc3c2)ccn1
InChIKey: SGPVRZYHXMSGIN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 195.22, ALogP 3.49, HBA 2, HBD 0, PSA 26.03, QED 0.59
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCCCNC(=O)C2CCC2)n1
InChIKey: PJLYZTYJSMPZHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.33, ALogP 3.77, HBA 7, HBD 3, PSA 96.76, QED 0.46
Compound (SMILES): Cc1cccc2c1-n1c(nnc1C1CCN(c3ccccc3)CC1)C[C@@H](O)C2
InChIKey: WKLUOFWDDQWQPZ-FQEVSTJZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.49, ALogP 3.42, HBA 5, HBD 1, PSA 54.18, QED 0.75
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccc(Br)cc1)CC2=O
InChIKey: AUEIZHQQOKHUGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 387.27, ALogP 5.5, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): Cc1c([C@H](C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cnc(N2C[C@H]3C[C@H]3C2=O)c1F
InChIKey: CVLQFTRLIWTTNO-JJRVBVJISA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic substrate measured by microplate reader analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 599.98, ALogP 5.76, HBA 7, HBD 1, PSA 105.9, QED 0.27
Compound (SMILES): NC(=O)c1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: IZGOZHQIEMPOFK-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.53, ALogP 1.93, HBA 5, HBD 2, PSA 112.81, QED 0.66
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cc(N=S(C)(C)=O)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: JZQQCTDIPVGUIX-ACVCQEAVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 567.67, ALogP 4.99, HBA 6, HBD 1, PSA 91.97, QED 0.53
Compound (SMILES): O=C1c2nc3ccccc3n2CCN1CC1CC1
InChIKey: HRTPHTIUPGHIRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 241.29, ALogP 1.9, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2Cc3cccnc3C2=O)C2(CCCC2)C1
InChIKey: UZXKYWJKVWVDDL-ACVCQEAVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.63, ALogP 4.17, HBA 4, HBD 1, PSA 73.74, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
InChIKey: JKNPKHOENXUHSI-QGZVFWFLSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.63, ALogP 3, HBA 8, HBD 3, PSA 127.76, QED 0.46
Compound (SMILES): O=C1CCc2cccc(c2)OCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@H]2C2CC2)N1
InChIKey: QVGIFHDCHFYUMA-AWCRTANDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 592.71, ALogP 3.4, HBA 5, HBD 3, PSA 116.84, QED 0.48
Compound (SMILES): COc1ccc(-c2cccc(C(C)(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIKey: CIKOUCMYGNIROY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.79, ALogP 6.37, HBA 6, HBD 3, PSA 99.77, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(N)=O
InChIKey: PNLWZCMMMUKCQS-INIZCTEOSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 459.33, ALogP 1.89, HBA 3, HBD 3, PSA 101.29, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2nccc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: AMVBEKFEGVZCDX-GOSISDBHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 530.65, ALogP 2.07, HBA 9, HBD 3, PSA 136.99, QED 0.47
Compound (SMILES): CCS(=O)(=O)CCCNCc1ccc(Cl)c2cccnc12
InChIKey: GNNSPXBPLMMQSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor incubated for 2 hr by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.85, ALogP 2.8, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): CC(C)(Oc1ccc(COc2ccc(/N=N\c3ccccc3)cc2)cc1)C(=O)O
InChIKey: GAKQARXXOLKBGC-IZHYLOQSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 390.44, ALogP 5.92, HBA 5, HBD 1, PSA 80.48, QED 0.48
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccccc3C#N)nc12
InChIKey: SRZMILHDDYHNHS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 332.41, ALogP 3.28, HBA 6, HBD 2, PSA 100.51, QED 0.67
Compound (SMILES): CC1C[C@H](NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C(=O)N1
InChIKey: QBFVZNNJGSSGKS-MCEAHNFKSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.42, ALogP 3.58, HBA 2, HBD 3, PSA 73.99, QED 0.6
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCSC[C@H]1c1cc(F)ccc1F
InChIKey: JTBLBLKQMCPUPU-JTSJOTPCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 580.7, ALogP 5.1, HBA 6, HBD 1, PSA 78.67, QED 0.47
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1NC(=S)Nc1ccccc1
InChIKey: ZRVSIZOIBIKQKL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 436.63, ALogP 4.64, HBA 3, HBD 2, PSA 47.61, QED 0.67
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2F)cc1F
InChIKey: BIDNHWHAWYEYKL-JMZICWNOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.36, ALogP 4.98, HBA 5, HBD 3, PSA 111.45, QED 0.23
Compound (SMILES): Cc1c(-c2c(-c3ccc(F)o3)sc3cccc(OC(Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIKey: XGGWJXPXXLTKDO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 (173 to 321 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 2 hrs in presence of fluorescein-PUMA peptide by fluorescence polarization assay
Measurement: Ki < 1.2 nM (pChEMBL 8.920999526977539)
Descriptors: MW 827.3, ALogP 8.97, HBA 10, HBD 1, PSA 102.43, QED 0.1
Compound (SMILES): Cc1nc(N2C[C@@](Cc3ccccc3)(C(N)=O)C[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: OIXJNJDUOXZNSC-PPHZAIPVSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 455.56, ALogP 3.58, HBA 5, HBD 3, PSA 108.13, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)Cc3nccn3C)c2)nc1C1CC1
InChIKey: XKQNNOSFJBTKAC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 4.6, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cc1cc(N[C@H]2CC[C@@H](N)CC2)nc(-n2nc(C)cc2C)n1
InChIKey: KNCSGEOLFXIXKO-OKILXGFUSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.41, ALogP 2.27, HBA 6, HBD 2, PSA 81.65, QED 0.91
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2ccc(C(F)(F)F)cc2)c(F)c1F)c1c(O)nn2ccccc12
InChIKey: PJVPAYBLNAXNJR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate preincubated for 5 mins followed by substrate addition by DCIP assay
Measurement: IC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 469.32, ALogP 5.53, HBA 4, HBD 2, PSA 66.63, QED 0.31
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)[C@@H](C)CO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: AHBKCTUGAXEDAY-UXHICEINSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 543.69, ALogP 3.06, HBA 8, HBD 3, PSA 124.1, QED 0.46
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2C1CC(COc2ccc3ccc(NC4CCC4)nc3c2)C(O)C1F
InChIKey: HTCLDNGTQXWAJI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 528.59, ALogP 4.05, HBA 10, HBD 3, PSA 128.93, QED 0.29
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: WTIHCZFDBHVVMY-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 507.5, ALogP 3.38, HBA 8, HBD 2, PSA 139.72, QED 0.47
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3cccc(F)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: DGEVXLUMSOBACB-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at P2X3 receptor (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.92, ALogP 3.32, HBA 8, HBD 2, PSA 131.57, QED 0.34
Compound (SMILES): COc1ccc(/C=C/c2ccccc2NC(=O)c2cccs2)cc1
InChIKey: OWWFNXPUOFQDGR-DHZHZOJOSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 335.43, ALogP 5.18, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): O=c1[nH]/c(=C\c2ccc(OCCCN3CCCCC3)cc2)c(=O)[nH]/c1=C\c1ccccc1
InChIKey: YWYIXLPRBKFHGL-KVOJEJHXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells incubated for 90 mins by competition binding assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 431.54, ALogP 1.98, HBA 4, HBD 2, PSA 78.19, QED 0.56
Compound (SMILES): CCNc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChIKey: HQTXWNXINXRBIU-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 339.79, ALogP 3.62, HBA 5, HBD 3, PSA 93.6, QED 0.63
Compound (SMILES): C=C1C[C@@]2(C[C@H](C)[C@H]3CC=C(CO)C(=O)[C@@H]3O2)OC1=O
InChIKey: NRDYYNFSHQIDTM-DGFVYPATSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate and measured by spectrophotometry assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 278.3, ALogP 1.12, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)NCC(C)(C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: WMQBLWDGYWUNDA-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 531.65, ALogP 5.39, HBA 6, HBD 2, PSA 104.94, QED 0.27
Compound (SMILES): CCOC(=O)Cn1nncc1CO[C@@H](C(=O)OCC)[C@@H](OCc1cnnn1CC(=O)OCC)C(=O)OCC
InChIKey: ZAYNPLZXLYWIHO-WOJBJXKFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 540.53, ALogP -0.41, HBA 16, HBD 0, PSA 185.08, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cccc(C(F)(F)F)c1
InChIKey: RYSSVQZTNMZMJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 384.33, ALogP 2.08, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cc(F)cc1Nc1nc2ccccc2s1
InChIKey: ZIJMURUKDMJETB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 452.6, ALogP 5.32, HBA 5, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCc1cc2ccccc2[nH]1
InChIKey: VQEYOZLBJIZNCZ-AWEZNQCLSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.36, ALogP 1.12, HBA 3, HBD 4, PSA 99.59, QED 0.55
Compound (SMILES): O=C1NCCC2=C1C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIKey: GAOMLADTQFZJSQ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 17210 nM (pChEMBL 4.760000228881836)
Descriptors: MW 393.83, ALogP 3.37, HBA 6, HBD 3, PSA 91.55, QED 0.62
Compound (SMILES): Cn1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](CCc4ccc5ccc(N6CCC6)nc5c4)O3)c3ncnc(N)c23)n1
InChIKey: WHHVWOZROKVCGT-JBRSBNLGSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 510.6, ALogP 3.45, HBA 10, HBD 2, PSA 120.14, QED 0.36
Compound (SMILES): O=C(Nc1ccc2c(c1O)S(=O)(=O)CCC2=O)Nc1cccc(Cl)c1Cl
InChIKey: NGXKOYMENUTVTF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.25, ALogP 3.7, HBA 5, HBD 3, PSA 112.57, QED 0.65