lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(-c2cc3cccc(OCCc4cccnc4)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@H](N)CF)C3=O
InChIKey: FWKPAEDBNWIWNN-HSZRJFAPSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human PAD4 using BAEE as substrate preincubated with enzyme for 30 mins followed by substrate addition for 90 mins and later incubated with phenyl glyoxal for 30 mins by RFMS assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 567.67, ALogP 4.31, HBA 8, HBD 1, PSA 104.09, QED 0.27
Compound (SMILES): COc1cc2c(C(=O)NC3CCCC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: XZBNNDORHNAJTG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 3.75, HBA 6, HBD 1, PSA 72.8, QED 0.64
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(Oc3ccc(C(C)C)cc3)cc2)cc1OC
InChIKey: GCWWZBIXRWZHBB-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at Gal4-tagged mouse ERR-gamma LBD transfected in HEK293T cells co-expressing FR-luc assessed as inhibition of transcriptional activity incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 533.63, ALogP 7.72, HBA 6, HBD 1, PSA 74.61, QED 0.21
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2CC)nc2c1c(C)nn2-c1ccccc1
InChIKey: WUIRHTFZNVIAHC-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE11A4 (1 to 943 residues) expressed in Sf9 cells using cGMP and cAMP as substrates by Ba(OH)2 precipitation method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.5, ALogP 4.09, HBA 6, HBD 0, PSA 68.84, QED 0.49
Compound (SMILES): COc1cc(-c2nccc3nc(Nc4ccc5[nH]ccc5c4)nn23)cc(OC)c1OC
InChIKey: WDLQGSXVKLTOAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Poly-(Glu,Tyr 4:1) peptide as substrate in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 416.44, ALogP 4.04, HBA 8, HBD 2, PSA 98.59, QED 0.43
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1cc(OC)ccc1OC
InChIKey: QXNAMODSZDFGKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 516.3 nM (pChEMBL 6.289999961853027)
Descriptors: MW 458.47, ALogP 3.73, HBA 8, HBD 2, PSA 126.18, QED 0.49
Compound (SMILES): N#Cc1ccc(CC/C=C(\c2ccc(C#N)cc2)C2C=NC=N2)cc1
InChIKey: HEMZAHJSBHCNQE-BIMFAAKUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 324.39, ALogP 3.93, HBA 4, HBD 0, PSA 72.3, QED 0.84
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIKey: OETZVLILMHLZTG-FQEVSTJZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 574.95, ALogP 4.52, HBA 8, HBD 2, PSA 134.13, QED 0.3
Compound (SMILES): O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCN1
InChIKey: NYJFLKFMMFVJNM-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human KOR expressed in HEK293 cells assessed as inhibition constant incubated for 90 mins by liquid scintillation assay
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 461.52, ALogP 0.56, HBA 4, HBD 5, PSA 132.19, QED 0.39
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CNCCOC)cn4)sc23)c(F)c1
InChIKey: LYKVLRSTJMGUBV-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 683.74, ALogP 6.97, HBA 10, HBD 2, PSA 116.6, QED 0.13
Compound (SMILES): COc1ccc(-c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)cc1
InChIKey: OGKWFDRNYWEWTP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 450.34, ALogP 5.32, HBA 4, HBD 1, PSA 72.47, QED 0.57
Compound (SMILES): C1=NC=NC1CCCCc1ccccc1
InChIKey: RQWVVTNLJOOEIU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 200.28, ALogP 2.88, HBA 2, HBD 0, PSA 24.72, QED 0.65
Compound (SMILES): CCC(C(=O)Nc1ncc(-c2cncc(OC)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: CPOGNYVWDJTULE-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 487.52, ALogP 2.51, HBA 9, HBD 2, PSA 148.95, QED 0.46
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1-c1ccc(-c2ccccc2)cc1
InChIKey: AEPJJYXAKSBPIV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 1476 nM (pChEMBL 5.829999923706055)
Descriptors: MW 422.44, ALogP 4.84, HBA 6, HBD 3, PSA 95.58, QED 0.36
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)c1ccc(-c2nccs2)cc1
InChIKey: UZXVOQDVSBMPHP-KYJUHHDHSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 877.85, ALogP 7.11, HBA 8, HBD 3, PSA 160.45, QED 0.08
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1N1CCc2cc(F)ccc21
InChIKey: QOZZBCIPYXNJCK-ZIAGYGMSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.3, ALogP 3.42, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=C(O)COc1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: FLQOACVGYBPUNI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 510.37, ALogP 7.24, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): COc1cn([C@@H](C[C@@H]2CCCO2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: AETBCOOBUYAHJM-REWPJTCUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 521.96, ALogP 4.5, HBA 7, HBD 2, PSA 130.65, QED 0.45
Compound (SMILES): CN(C)[C@H](CNC(=O)O[C@H](c1ccccc1)C1CC1)Cc1ccc(O)cc1
InChIKey: JDJQLGWVEFARCL-PZJWPPBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 368.48, ALogP 3.74, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): O=C(Nc1cc(Cl)sc1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)c1
InChIKey: KRCZSOMPVPDRCI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 539.75, ALogP 6.49, HBA 5, HBD 3, PSA 87.66, QED 0.33
Compound (SMILES): COCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: VREYQMOSHXUIOX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 4.86 nM (pChEMBL 8.3100004196167)
Descriptors: MW 454.46, ALogP 0.81, HBA 6, HBD 1, PSA 104.71, QED 0.59
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1c(=S)n(-c2ccccc2)c(=O)c2cc(C)ccc21
InChIKey: SORMMMHQQMQOQP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) by fluorescent based microplate reader analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.55, ALogP 4.65, HBA 7, HBD 1, PSA 82.33, QED 0.33
Compound (SMILES): CCCCNc1nc(N)nc2c(C3CC3)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: SQAIWYNAOAJUTE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 450.59, ALogP 3.42, HBA 9, HBD 3, PSA 115.8, QED 0.42
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: MLBPHBVGPKRALK-UTLUCORTSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 257.33, ALogP -0.8, HBA 4, HBD 3, PSA 109.65, QED 0.6
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)OC1Cc2ccccc2C1
InChIKey: HFKXLDACQCGGEI-FWEHEUNISA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent probe DAUDA from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 53970 nM (pChEMBL 4.269999980926514)
Descriptors: MW 472.54, ALogP 4.61, HBA 5, HBD 1, PSA 82.06, QED 0.51
Compound (SMILES): COc1ccc2c(Nc3ccc(N4CCN(C)CC4)cc3)c3ccccc3nc2c1
InChIKey: MVSYUKJERGRBBZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.51, ALogP 4.89, HBA 5, HBD 1, PSA 40.63, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@H](C1)OCO[C@]2(C)CNCCCCc1ccccc1
InChIKey: RVUJQNGLZGJMOR-AYWYSENESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 331.5, ALogP 4.17, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2ccc(=O)n(-c3ccccc3)n2)cc1
InChIKey: WVYZFZMOXZBPBV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 155.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 411.47, ALogP 3.68, HBA 6, HBD 3, PSA 102.04, QED 0.42
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2cccc(Cl)c2)c1C1CC1
InChIKey: MVYMIYIKXNPSIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.91, ALogP 4.39, HBA 5, HBD 1, PSA 64.09, QED 0.58
Compound (SMILES): COc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: GNCVTHLRVNSSBF-LSQMVHIFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1633 nM (pChEMBL 5.789999961853027)
Descriptors: MW 546.72, ALogP 2.64, HBA 6, HBD 3, PSA 130.83, QED 0.28
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cnccc1CN1CCOCC1
InChIKey: VDNIHVWGUFENQL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 455.52, ALogP 2.46, HBA 6, HBD 2, PSA 95.92, QED 0.62
Compound (SMILES): COc1cc(-c2cn(Cc3cn4cc(CNCC5(OC)CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: CRYHXIAWJPQLGQ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 472.55, ALogP 3.18, HBA 9, HBD 2, PSA 107.18, QED 0.34
Compound (SMILES): COc1cc(-c2cccn3cnnc23)cc(OC)c1OC
InChIKey: BIIAKLAWIXMHBO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 2.42, HBA 6, HBD 0, PSA 57.88, QED 0.74
Compound (SMILES): CN1C(=O)/C(=C/c2cc3ccccc3[nH]2)NC1=S
InChIKey: SNAKUMXCPXWHQF-XFFZJAGNSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 257.32, ALogP 1.86, HBA 2, HBD 2, PSA 48.13, QED 0.61
Compound (SMILES): COC(=O)c1ccc(C#Cc2ccc3c(c2)N(C)C(=S)[C@@H](NC(=O)c2n[nH]c(Cc4ccccc4)n2)CO3)cc1
InChIKey: MLZWZQHWWHOBFQ-QHCPKHFHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 551.63, ALogP 3.54, HBA 7, HBD 2, PSA 109.44, QED 0.22
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3ccoc3)nc2c1F
InChIKey: FBSJZFQWRKAXMC-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 480.48, ALogP 3.27, HBA 9, HBD 2, PSA 109.92, QED 0.37
Compound (SMILES): NC(=O)Nc1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: HXRSHHKKSMYEEP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using ALLOP as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 377.81, ALogP 3.79, HBA 5, HBD 5, PSA 129.37, QED 0.44
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)N3CCOCC3)CC2)n1
InChIKey: HGOVTMLLXZBSHZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 649.75, ALogP 1.99, HBA 13, HBD 0, PSA 114.21, QED 0.35
Compound (SMILES): Cc1cn2cc(C(=O)NC3(c4ccc(Cl)cc4)COC3)sc2n1
InChIKey: JPIZQLVKWLKGRP-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 347.83, ALogP 3.01, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CCn1ncc2c(C(=O)Nc3ccc(OC)cc3)cc(C3CC3)nc21
InChIKey: VJDGQNFYDLWISW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 336.4, ALogP 3.59, HBA 5, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: GQDBYHIHXRZWFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 367.46, ALogP 4.27, HBA 6, HBD 1, PSA 71.95, QED 0.58
Compound (SMILES): O=c1ccccn1-c1cccc(CN[C@H]2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: ZFENNUACILVUDK-LEWJYISDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 413.53, ALogP 4.23, HBA 5, HBD 3, PSA 74.74, QED 0.44
Compound (SMILES): CC(C)c1nc(C(C)(C)NC(=O)O[C@@H]2CN3CCC2CC3)cs1
InChIKey: FBGYZUUUZAKOIC-CYBMUJFWSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.49, ALogP 3.32, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CN(C)CCOc1cnc(C(=O)Nc2cc(F)cc3cccnc23)cn1
InChIKey: GHPHBNMBPLVOER-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 355.37, ALogP 2.36, HBA 6, HBD 1, PSA 80.24, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)C(=O)c1ccccc1)C(=O)NCc1cccc(B(O)O)c1
InChIKey: XOPYOURWEGLGDZ-SFHVURJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 453.3
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1ncco1
InChIKey: WCERFZIGIGAWRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.44, ALogP 2.15, HBA 9, HBD 1, PSA 115.8, QED 0.37
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCn2cc(CNC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nn2)cc1Cl
InChIKey: AHMHBKWGYQUWPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 651.21, ALogP 5.96, HBA 9, HBD 3, PSA 144.4, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ncccc3F)c(C)nc12
InChIKey: YIAWJXJEELGKCC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.32, ALogP 4.86, HBA 6, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)Nc1ccc(C(=O)O)cc1
InChIKey: PFKMVJSHBPYZMM-MDWZMJQESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 kinase activity
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 388.43, ALogP 3.12, HBA 6, HBD 2, PSA 103.78, QED 0.76
Compound (SMILES): C[C@@H](Nc1ccc(-c2cnn(C)c2)cn1)c1ccc(F)cc1
InChIKey: XSEQIVRTSRSSPX-GFCCVEGCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 296.35, ALogP 3.79, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): NC[C@H]1CN(c2ncnc3[nH]c(Cl)c(-c4cccc(CO)c4)c23)CCO1
InChIKey: FRGXLZSKZPLLON-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 373.84, ALogP 1.93, HBA 6, HBD 3, PSA 100.29, QED 0.65
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)c1ccccc1)C2(C)C
InChIKey: RLIUDUACOROKIG-LJQANCHMSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.6, ALogP 4.78, HBA 5, HBD 1, PSA 74.35, QED 0.46
Compound (SMILES): CCOc1ncc2cc(-c3cc4c5c(c3)ncn5CCO4)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: DZXVJKWGPSIRPT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 491.45, ALogP 4.19, HBA 9, HBD 0, PSA 93.29, QED 0.35
Compound (SMILES): COc1cccc(CN(CCCCc2ccccc2)CCCC(C)C)c1OCc1ccccc1
InChIKey: DSZDXSCWGPYJPH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 459.67, ALogP 7.54, HBA 3, HBD 0, PSA 21.7, QED 0.22
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CN1CCCCCc1ccccc1
InChIKey: PSNXCVDXVFRQFK-BZUAXINKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosomal acid beta-glucosidase incubated for 30 mins by fluorescence based spectrophotometry
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 279.38, ALogP 0.8, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccccc4)CC3)c3ccccc23)cc1
InChIKey: YWUCEUICJFTKSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 515.17 nM (pChEMBL 6.289999961853027)
Descriptors: MW 453.55, ALogP 4.58, HBA 5, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2cc(=O)c3cc(O)ccc3o2)cc1C
InChIKey: TYDGNTUSAUMVIP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 309.32, ALogP 3.37, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CC(=O)N/C=C/c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](NC(C)=O)O2
InChIKey: RCEWLGWTZHROAQ-WWTANLFGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) fluorescence based analysis
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.39, ALogP 2.18, HBA 6, HBD 4, PSA 117.12, QED 0.6
Compound (SMILES): CC(=O)c1cccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(C)=O)c1
InChIKey: YXOLXXJAPOQESQ-ADHNFCLRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 480.95, ALogP 2.47, HBA 7, HBD 2, PSA 108.55, QED 0.33
Compound (SMILES): O=C1NC(NC2C3CC4CC(C3)CC2C4)=N/C1=C\c1ccc2ncsc2c1
InChIKey: GEJSQZULGDKBQV-IUXPMGMMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.5, ALogP 3.54, HBA 5, HBD 2, PSA 66.38, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]3NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC3=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZMNNVXOCKLSJFK-JJKRMTNNSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 37 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 4775.53
Compound (SMILES): CO[C@H]1C[C@H](Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN5CC6=C(c7ccc(Cl)cc7)CC(C)(C)C[C@H]6OCCCOC[C@@H]5C4)cc3N3CCCOc4nc5[nH]ccc5cc43)cc2[N+](=O)[O-])C1
InChIKey: AYDHAOVOPVDTSV-VOQIQHNXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human Bcl-2 expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 995.6, ALogP 8.32, HBA 14, HBD 3, PSA 193.73, QED 0.09
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4scnc4c3)oc12
InChIKey: CXIWPRAOWYSIRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.51, ALogP 5.39, HBA 6, HBD 1, PSA 56.52, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: DMHUURDTAWQEKB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using HDAC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 35.67 nM (pChEMBL 7.449999809265137)
Descriptors: MW 509.35, ALogP 5.06, HBA 5, HBD 5, PSA 142, QED 0.23
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(N)CF)nc21
InChIKey: BMUZFAHXXOQNOQ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 383.35, ALogP 2.83, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: QIUVOSJLYMTVAE-RFCCKVQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of vascular cell adhesion molecule 1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in vascular cell adhesion molecule 1 coated wells by fluorescence plate reader assay
Measurement: EC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 693.8, ALogP 1.82, HBA 7, HBD 8, PSA 223.93, QED 0.2
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncnc3sccc23)cc1)C(F)(F)F
InChIKey: SICGGPLLGHZPFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of wild type human PI5P4Kbeta expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.35, ALogP 3.73, HBA 6, HBD 1, PSA 71.95, QED 0.77
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: OXRUITVGDUBBCK-OOGWLWLJSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full-length human HDAC11 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 498.67, ALogP 5.28, HBA 4, HBD 3, PSA 75.16, QED 0.28
Compound (SMILES): CN(C)C(=O)C(CCN1CCN(c2cccc(C(F)(F)F)n2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ANNLFDUPFAFPFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 496.58, ALogP 4.69, HBA 4, HBD 0, PSA 39.68, QED 0.48
Compound (SMILES): O=C(NC1CC1)c1ncc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc1OC(F)F
InChIKey: ZMNVPNNTSQXNLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 113.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 473.48, ALogP 2.6, HBA 8, HBD 1, PSA 90.22, QED 0.51
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)c1F
InChIKey: TUILAXWMJXUEHM-OAQYLSRUSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 650.12, ALogP 5.99, HBA 6, HBD 1, PSA 78.01, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(F)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: AURNDDULFPVVJP-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 529.53, ALogP 3.55, HBA 9, HBD 2, PSA 137.49, QED 0.37
Compound (SMILES): Cc1cc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: NMSUYHDCCLRIQA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 550.54, ALogP 4, HBA 6, HBD 1, PSA 100.43, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: LVHMEOMYGFPCIV-CLNRVIFCSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity of WDR5 F266A mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1950.23
Compound (SMILES): C[C@H](CCO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: HCGGSBIRHQIPEO-MRVPVSSYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.4, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.44
Compound (SMILES): CC1C(=O)N(C)C=Cc2ccc(OCCCCCCOc3ccc4c(c3)C(C)C(=O)N(C)C=C4)cc21
InChIKey: UITNGRDMCGDKRV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 >= 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 488.63, ALogP 5.8, HBA 4, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CC3)nc21
InChIKey: KWKUQIGZCGTGDS-FIBGUPNXSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 378.36, ALogP 2.42, HBA 8, HBD 3, PSA 106.57, QED 0.63
Compound (SMILES): COc1ccc2[nH]c(-c3cccnc3)c(CCNC(C)=O)c2c1
InChIKey: CFGHRXKSIXDKBF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodoMLT from human MT2 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 0.06026 nM (pChEMBL 10.220000267028809)
Descriptors: MW 309.37, ALogP 2.92, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC(C)CNCC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: APVNDFLPALAYNQ-NRFANRHFSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HHAT in human HEK293a SHH+ cells incubated with compound for 24 hrs followed by transferred into SHH-Light2 cells cellular incubated for 48 hrs by Renilla/Firefly luciferase reporter assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.45, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=c1[nH]cnc2ccc(N3CCCC3)cc12
InChIKey: HJNVQMMPBPLKON-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of IP6K2 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 215.26, ALogP 1.52, HBA 3, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: ZWNZXBQQZDZJGU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 489.54, ALogP 7.75, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C3=C/CCNCCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: AVDVBBKZBWMYET-BIMFAAKUSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 501.55, ALogP 8.05, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CN1CCC(CNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: MESYGUCCDFFLBX-RQXXJAGISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.53, ALogP -0.51, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): Brc1cc(Br)cc([C@H]2C[C@@H](CN3CCCC3)N2Cc2ccccc2Br)c1
InChIKey: NQCDLMAVINKETD-PZJWPPBQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 543.14, ALogP 6.39, HBA 2, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(Br)cc12
InChIKey: KCEWUJXJXVCTRE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 347.14, ALogP 2.65, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCNc2nonc2/C(=N\O)Nc2ccc(F)c(Br)c2)s1
InChIKey: UYOIKJXDOCRFAZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-Trp as substrate incubated for 1 hr
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 659.42, ALogP 5.2, HBA 11, HBD 4, PSA 159.68, QED 0.04
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3ccc(Cc4cccc(N)c4)cc3)O[C@]12C(=O)CO
InChIKey: MPEPSOPXQDGEHP-MJHMFWKOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) expressed in K562 cells
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 569.7, ALogP 4.46, HBA 7, HBD 3, PSA 119.08, QED 0.46
Compound (SMILES): CCN(C)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(O)c(OC(=O)N[C@@H](Cc4ccccc4)C(=O)OC(C)(C)C)cc3o2)cc1
InChIKey: XAWFXAPFQYDPBV-QFIPXVFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 618.64, ALogP 5.36, HBA 10, HBD 3, PSA 164.84, QED 0.17
Compound (SMILES): CC(C)c1cccc(CNc2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: MFDSVHJZYCCZPF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 2395 nM (pChEMBL 5.619999885559082)
Descriptors: MW 342.45, ALogP 5.36, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3cc(Cl)ccc3OC)nn2)cc1
InChIKey: XUBLPAZNPKXTRN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to full-length human recombinant NLRP3 assessed as dissociation constant incubated for 30 mins by microscale thermophoresis assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 357.8, ALogP 3.44, HBA 6, HBD 0, PSA 66.24, QED 0.65
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CNC5)cc3OC)c12
InChIKey: DDPPXVBBVJBZOG-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 494.64, ALogP 3.07, HBA 10, HBD 4, PSA 136.03, QED 0.34
Compound (SMILES): COc1ccc(C2(NCCc3cn(Cc4cnc(C)nc4N)nn3)COC2)cc1
InChIKey: HCALBGKMHZNDBR-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Binding affinity to porcine PDHc E1-subunit assessed as inhibition constant incubated for 30 mins followed by pyruvate addition by microplate reader analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 395.47, ALogP 1.07, HBA 9, HBD 2, PSA 113, QED 0.58
Compound (SMILES): Br.CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: WUQKOVZVFDXVOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Perkin elmer based spectrophotometer analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 625.79, ALogP 3.88, HBA 10, HBD 0, PSA 131.14, QED 0.09
Compound (SMILES): NC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: UMTWXZNVNBBFLC-SHTZXODSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 399.37, ALogP 3.73, HBA 3, HBD 2, PSA 61.6, QED 0.79
Compound (SMILES): CC(=O)Nc1cc(Nc2cccc(S(C)(=O)=O)c2)c(-c2ccccn2)cn1
InChIKey: LKRZSJNSORSCQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH2 (unknown origin)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 382.45, ALogP 3.25, HBA 6, HBD 2, PSA 101.05, QED 0.7