lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: KQMMSBOCVHJRSA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 534.94, ALogP 5.05, HBA 8, HBD 4, PSA 141.74, QED 0.28
Compound (SMILES): COc1ccccc1C(=O)O[C@H]1CN2Cc3cc4c(cc3[C@]13C=C[C@@H](O)C[C@H]23)OCO4
InChIKey: WJRFVEMIXYSLDY-XBZMYCLCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 421.45, ALogP 2.41, HBA 7, HBD 1, PSA 77.46, QED 0.6
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1cccc(Br)c1)CC2=O
InChIKey: NQBOGMLMFJVRAV-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 403.27, ALogP 5.21, HBA 4, HBD 1, PSA 55.76, QED 0.71
Compound (SMILES): O=C(Nc1cccc(OCCC(F)(F)F)n1)c1ccc(S(=O)(=O)C2CNC2)cc1N1CCC2(CC1)CC2.O=C(O)C(F)(F)F
InChIKey: QOVKGTFFCBKRBT-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 538.59, ALogP 3.79, HBA 7, HBD 2, PSA 100.63, QED 0.53
Compound (SMILES): O=C(CCc1c(-c2ccc(Cl)cc2)[nH]c2c(Cl)cccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: SZNOIUIQMZMLOH-UZLBHIALSA-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 6.6020002365112305)
Descriptors: MW 432.31, ALogP 3.05, HBA 3, HBD 4, PSA 94.22, QED 0.5
Compound (SMILES): COc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2)cc(OC)c1O
InChIKey: PZFQCYWITYPTOJ-OALUTQOASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.48, ALogP 2.38, HBA 5, HBD 2, PSA 71.03, QED 0.8
Compound (SMILES): O=C(NCCN1CCC(F)CC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: CFYOQLAJPBRVOH-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.47, ALogP 3.16, HBA 5, HBD 1, PSA 66.71, QED 0.52
Compound (SMILES): N#CC(CCNCCc1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: FWUYSYBMZPOIDO-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 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 340.47, ALogP 4.72, HBA 2, HBD 1, PSA 35.82, QED 0.6
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C(=O)N4C[C@@H](O)C[C@H]4C)cc3C(F)(F)F)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: ACSLWMFITFOWLS-NJPXWXDWSA-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 527.55, ALogP 3.94, HBA 6, HBD 1, PSA 91.56, QED 0.54
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCN(CC(F)(F)F)C[C@H]1c1ccccc1
InChIKey: RJFQHYUXCSJVGV-GMCHKSTQSA-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 609.69, ALogP 4.95, HBA 6, HBD 1, PSA 81.91, QED 0.44
Compound (SMILES): Nc1nc(NCCCCCCC(=O)NO)nc2nc(-c3ccco3)nn12
InChIKey: IBKFDNLDJJYCFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 360.38, ALogP 1.23, HBA 10, HBD 4, PSA 156.49, QED 0.25
Compound (SMILES): CO[C@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: IZOKBBBAZICBJX-UDSSINMLSA-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 484.89, ALogP 3.83, HBA 8, HBD 0, PSA 100.37, QED 0.28
Compound (SMILES): Cc1cc(C)c(-c2ccc(C(=O)O)s2)c(C)c1
InChIKey: KRVQNZWUCJAZTJ-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Binding affinity to castor beans ricin toxin A subunit assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 319000 nM (pChEMBL 3.5)
Descriptors: MW 246.33, ALogP 4.04, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1ccc(/N=N\c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)c(C(F)(F)F)c2)cc1
InChIKey: PFZPYODVSDTRAU-KTMFPKCZSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 486.49, ALogP 7.29, HBA 5, HBD 1, PSA 80.48, QED 0.32
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3ccccc3)c(N=S(C)(C)=O)cc2=O)C2(CCCC2)C1
InChIKey: QFKWRGDCBGQSMB-NHYGQJMQSA-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 6.300000190734863)
Descriptors: MW 581.82, ALogP 6, HBA 6, HBD 1, PSA 91.97, QED 0.43
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccc(OCC(=O)NCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc(C(F)(F)F)c12
InChIKey: FCOHICFQSDMIFA-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Inhibition of recombinant FOXM1-DBD (unknown origin) binding to DNA measured after 30 mins by biochemical EMSA assay
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 875.81, ALogP 4.44, HBA 12, HBD 5, PSA 228.22, QED 0.06
Compound (SMILES): CSc1cn(CC2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: LXKYRPZGGWOMES-YCIOTGQKSA-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 572.77, ALogP 5, HBA 6, HBD 2, PSA 77.81, QED 0.42
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIKey: RDTXSYQRBOBLFV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.48, ALogP 3.54, HBA 7, HBD 2, PSA 113.38, QED 0.47
Compound (SMILES): CCCCN(CCCC)C(=O)Oc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: XJTWDQILVMXKED-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.57, ALogP 5.54, HBA 3, HBD 2, PSA 74.43, QED 0.42
Compound (SMILES): C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: RZMDAEJUPWNGRM-WOJBJXKFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 516.47, ALogP 2.91, HBA 8, HBD 2, PSA 132.97, QED 0.58
Compound (SMILES): CC(C)C(CO)NC(=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: IRLKZYPMZJYHTK-WSCPBSERSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.47, ALogP 5.24, HBA 3, HBD 3, PSA 74.35, QED 0.48
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCC(NS(C)(=O)=O)C3)cc2)nc2c1COC2
InChIKey: IZOPUDFFMJUEAI-SNAWJCMRSA-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 using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 546.65, ALogP 4.32, HBA 9, HBD 2, PSA 129.47, QED 0.4
Compound (SMILES): Cc1nnc2c(NC3CCN(CC(C)(F)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIKey: OAFNXIAXHDYYCH-ISJGIBHGSA-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 566.66, ALogP 3.23, HBA 8, HBD 2, PSA 107.76, QED 0.47
Compound (SMILES): COc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)c1
InChIKey: IQIBKLIWECLXTA-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 467.55, ALogP 3.37, HBA 7, HBD 2, PSA 123.17, QED 0.52
Compound (SMILES): Cc1ccc(/N=N\c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)c(C)c2)cc1
InChIKey: ZYPQJZCZDBGRGN-DQSJHHFOSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.52, ALogP 6.58, HBA 5, HBD 1, PSA 80.48, QED 0.39
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1ccccc1)CCC3
InChIKey: ADUWTXCRUYQJHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in VEGF-induced HUVEC cells pretreated measured after overnight incubation by immunoblotting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.42, ALogP 3.69, HBA 2, HBD 1, PSA 45.33, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: UDZVHJMKAZNIAG-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.53, ALogP 1.97, HBA 6, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(O)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: NXOFXIGSSNLYAM-AREMUKBSSA-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 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 610.45, ALogP 5.6, HBA 9, HBD 4, PSA 147.17, QED 0.14
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccns5)CC4)ccc3C2=O)C(=O)N1
InChIKey: FSXCMFBWADFMHQ-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 424.53, ALogP 2.28, HBA 6, HBD 1, PSA 82.61, QED 0.76
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccc(C(F)(F)F)cn12)c1ccc(Cl)cc1
InChIKey: WQJHMIKXSXRPAX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of human recombinant alpha4beta1delta GABAA receptor expressed in delta-HEK cells assessed as potentiation of GABA-induced response in presence of GABA EC20 by FMP assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.83, ALogP 5.99, HBA 4, HBD 1, PSA 46.4, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](CO)CC3CCCCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: KFOBBIDJTVSUCV-ZOYWYXQUSA-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 551.73, ALogP 3.79, HBA 6, HBD 2, PSA 103.08, QED 0.52
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: ZNBRYEVLXCVDPZ-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 392.42, ALogP 5.15, HBA 6, HBD 1, PSA 80.06, QED 0.52
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)C(=O)O
InChIKey: GQMUKVINJQUGGQ-SECBINFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2B NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.72, ALogP 1.65, HBA 6, HBD 3, PSA 148.7, QED 0.53
Compound (SMILES): Nc1nc2c(cnn2CCCCC(=O)NO)c2nc(-c3ccco3)nn12
InChIKey: FAZBEZDKEBAKNB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 485.5 nM (pChEMBL 6.309999942779541)
Descriptors: MW 356.35, ALogP 0.99, HBA 10, HBD 3, PSA 149.39, QED 0.26
Compound (SMILES): Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: JRCNMWQRXWNJEL-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 357.87, ALogP 4.56, HBA 4, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIKey: GAZXPRHRJIHPOB-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 455.57, ALogP 4.01, HBA 5, HBD 1, PSA 75.43, QED 0.71
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of human SIK2 by radiometric PanQinase activity assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RJBONHYCDVNGMW-CIRMSXBNSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 1551.76
Compound (SMILES): O=C(Nc1c(F)c(F)c(N2CCOCC2)c(F)c1F)c1c(O)nn2ccccc12
InChIKey: IVRQBOHPNQRCPL-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 = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 410.33, ALogP 2.69, HBA 6, HBD 2, PSA 79.1, QED 0.51
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C6CCCC6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: KGYMDPOUIINEAB-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 485.63, ALogP 4.48, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): Cc1cnc(-c2ccccc2C(F)(F)F)nc1NCc1ccccn1
InChIKey: HLMGQPAUGBTDMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.34, ALogP 4.48, HBA 4, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3ccnc(F)c3)c12
InChIKey: HRUBRVNNGHYBSF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 258.26, ALogP 2.48, HBA 4, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCOCC2)cc1
InChIKey: ZPMULUKHFNMJPF-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity recombinant human BRD4 BD1 (42 to 168 residues) expressed in Escherichia coli BL21(DE3) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 512.55, ALogP 3.83, HBA 5, HBD 2, PSA 90.98, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(C(F)(F)F)ccc1F
InChIKey: KPUUKSCVVKNKJR-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 402.33, ALogP 2.22, HBA 4, HBD 1, PSA 97.54, QED 0.63
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccc(F)cc1F
InChIKey: KCYYIBPJFGLUNU-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 563.65, ALogP 3.95, HBA 6, HBD 2, PSA 90.7, QED 0.5
Compound (SMILES): CC(O)(c1ccc(C(=O)Nc2cccc(N3CCOCC3)n2)c(N2CCC3(CC2)CC3)n1)C(F)(F)F
InChIKey: BTQLRKXQUJOKPL-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 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 505.54, ALogP 3.72, HBA 7, HBD 2, PSA 90.82, QED 0.64
Compound (SMILES): Fc1cc(-c2cnc3c(c2)[nH]c2ccncc23)ccn1
InChIKey: ADDFSWMMBBXMHZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 264.26, ALogP 3.31, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): CN1CCN(c2cc(=O)[nH]c3ccc(Nc4ccnc(Cl)c4C#N)cc23)CC1
InChIKey: SYEISTIQVVVHKQ-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 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 394.87, ALogP 2.94, HBA 6, HBD 2, PSA 88.05, QED 0.66
Compound (SMILES): COc1cc(C(=O)N2C3Cc4ccccc4C2CNC3=O)cc(OC)c1O
InChIKey: JRZNNUGTWNEAQO-UHFFFAOYSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.39, ALogP 1.65, HBA 5, HBD 2, PSA 88.1, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cc1nn(CC(=O)O)c(=O)c2ccccc12
InChIKey: RJOJJCHPRCZHCK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 > 1790 nM (pChEMBL 5.747000217437744)
Descriptors: MW 401.81, ALogP 2.32, HBA 6, HBD 2, PSA 110.52, QED 0.66
Compound (SMILES): CN(C)C1CN(c2nc(N3CC4CCC(C3)N4)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIKey: BCYBVVNGDKJJAX-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.59, ALogP 3.38, HBA 8, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)OCCC2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: VZFVIXWXIOQGDW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.31, ALogP 2.96, HBA 3, HBD 2, PSA 71.19, QED 0.87
Compound (SMILES): C=CC(=O)Nc1nc(N)c2ccn(-c3cncc(COc4ccc5ccc(NC)nc5c4)c3)c2n1
InChIKey: ZNFCMHDWGFKYDI-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 466.51, ALogP 3.69, HBA 9, HBD 3, PSA 132.87, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)nc4[nH]ccc34)cn2)C1
InChIKey: WBEBZVDAHMXWJN-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 818.96, ALogP 3.3, HBA 13, HBD 4, PSA 214.34, QED 0.09
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1COC2
InChIKey: TYNHYWWXZSWZCL-ONEGZZNKSA-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 using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.45, ALogP 5.07, HBA 7, HBD 1, PSA 103.85, QED 0.59
Compound (SMILES): Cc1cc(C)n(-c2cc(Nc3cccc(Cl)c3)nc(N)n2)n1
InChIKey: WKORTUOTAZLKMS-UHFFFAOYSA-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 314.78, ALogP 3.26, HBA 6, HBD 2, PSA 81.65, QED 0.78
Compound (SMILES): Cc1cccnc1Nc1nc(SCc2ccc(C(=O)Nc3ccccc3N)cc2)nn2cccc12
InChIKey: MOHJZWIJTIDFGM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 481.59, ALogP 5.3, HBA 8, HBD 3, PSA 110.23, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2O)S(=O)(=O)CC=C3)cc1
InChIKey: XZVCCRGCJQFXHL-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 344.39, ALogP 3.15, HBA 4, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: PFJSGVFHAMFJJE-UKPGIYTDSA-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 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 582.61, ALogP 4.92, HBA 9, HBD 3, PSA 167.84, QED 0.15
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12)N[C@H]1CCNC1=O
InChIKey: PJJFDCHQCGHHDO-SFHVURJKSA-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 6.6020002365112305)
Descriptors: MW 365.41, ALogP 2.91, HBA 2, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCOCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: LZAYFFQNMYDGOK-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 543.67, ALogP 2.91, HBA 7, HBD 2, PSA 99.93, QED 0.53
Compound (SMILES): COc1ccc([C@H]2N=C(Nc3nc4cccc(N)c4o3)NC(C)=C2C(=O)Nc2cc(C(=O)O)ccn2)c(Cl)c1
InChIKey: UFRHEBFMPAPHOP-OAQYLSRUSA-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 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 547.96, ALogP 4.19, HBA 10, HBD 5, PSA 176.99, QED 0.22
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccncc1N1CCC2(CC1)CC2(F)F
InChIKey: NTSLTIFKTMAJRS-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 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 475.56, ALogP 4.68, HBA 5, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)s2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: NUEMOLZFJROKKF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.54, ALogP 6.26, HBA 5, HBD 2, PSA 76.66, QED 0.43
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F)c1c(O)nn2ccccc12
InChIKey: CQFOVDDXICBDOS-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 485.32, ALogP 5.41, HBA 5, HBD 2, PSA 75.86, QED 0.3
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3OC(F)(F)F)cc2=O)CC1)c1ccccc1
InChIKey: SMUHOCPZHRLANC-LJQANCHMSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 515.53, ALogP 4.36, HBA 6, HBD 1, PSA 84.66, QED 0.51
Compound (SMILES): CNc1ccc2ccc(CN(C)c3cccc(-n4cc(Br)c5c(N)ncnc54)c3)cc2n1
InChIKey: XKALKVBTRVACSF-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 488.39, ALogP 4.99, HBA 7, HBD 2, PSA 84.89, QED 0.36
Compound (SMILES): COc1cccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)n1
InChIKey: JGARJGPKCYCVDZ-LBPRGKRZSA-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 30 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 369.45, ALogP 3.32, HBA 7, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): Cc1ccccc1Nc1c(N2CCN(C(=O)NC3CCCCC3)CC2)c(=O)c1=O
InChIKey: IQIYAOPWFSNDGL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 396.49, ALogP 2.5, HBA 5, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc1S(=O)(=O)C1CCCC1
InChIKey: YBQDQPQACQSVMN-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 540.73, ALogP 4.92, HBA 7, HBD 3, PSA 111.63, QED 0.44
Compound (SMILES): CCCOC(=O)c1c(NC(=S)Nc2cccc3ccccc23)sc2c1CCCC2
InChIKey: CPOOEJRFBYDPLZ-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 424.59, ALogP 6.16, HBA 4, HBD 2, PSA 50.36, QED 0.38
Compound (SMILES): O=C(NCc1cc2cc(Cl)cc(C(=O)O)c2o1)c1cncc2cccnc12
InChIKey: ULIMXARMEIZWAX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 Dual cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 381.77, ALogP 3.66, HBA 5, HBD 2, PSA 105.32, QED 0.56
Compound (SMILES): CC(C)(O)c1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: FTIIEJSEIOPKGL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 469.28, ALogP 2.15, HBA 10, HBD 4, PSA 146.51, QED 0.18
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)N[C@@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: PWLJVEWNPZPHPW-IBGZPJMESA-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 578.69, ALogP 3.31, HBA 8, HBD 3, PSA 127.76, QED 0.44
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(C(C)(C)F)n2)c1
InChIKey: OMGPVFRDDKAVLX-LBPRGKRZSA-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 400.48, ALogP 3.92, HBA 7, HBD 1, PSA 85.59, QED 0.63
Compound (SMILES): O=C(CCCCCCNc1nn2c(=O)c3cc(Br)ccc3nc2c2ccccc12)NO
InChIKey: ACHSACBEQNAECY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 484.35, ALogP 4.03, HBA 7, HBD 3, PSA 108.62, QED 0.11
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(Cl)c4)cc3F)n2)cc1
InChIKey: STTRPMOLNXYLAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.84, ALogP 5.83, HBA 6, HBD 2, PSA 86.52, QED 0.38
Compound (SMILES): C[C@H](CO)N(C)C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: MHBBRMRCGDZVLM-BPLDGKMQSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 416.44, ALogP 4.59, HBA 2, HBD 2, PSA 56.33, QED 0.64
Compound (SMILES): Cc1cc(N[C@H]2CC[C@@H](CO)CC2)nc(-n2nc(C)cc2C)n1
InChIKey: OGMHGBKJNAEHLF-GASCZTMLSA-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 315.42, ALogP 2.55, HBA 6, HBD 2, PSA 75.86, QED 0.91
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(Cl)c(O)c(Cl)c2)o1
InChIKey: CRLDWYDHYBOHCX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 376.24, ALogP 5.54, HBA 3, HBD 1, PSA 53.68, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)c1ncn2c1CN(C(=O)Nc1ccc(F)c(F)c1)CC2)C(F)(F)F
InChIKey: VOXBLTRHOVOBSG-SECBINFHSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 417.34, ALogP 2.89, HBA 4, HBD 2, PSA 79.26, QED 0.75
Compound (SMILES): O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)s1
InChIKey: ARGMWPYBTVRQRU-TWJUONSBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 806.69, ALogP 8.6, HBA 9, HBD 0, PSA 104.48, QED 0.07
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CN)c1cccc(Cl)c1)C2
InChIKey: RAWSHCFBXIUKJY-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 462.95, ALogP 3.87, HBA 8, HBD 2, PSA 106.89, QED 0.45
Compound (SMILES): COc1ncc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)cn1
InChIKey: GANWIUFHBXBTSI-COQUQQDQSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 666.64, ALogP 0.79, HBA 16, HBD 3, PSA 184.81, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(-c2ncccn2)c(C(F)(F)F)[nH]c1=O
InChIKey: QWKWAOSGCCMMMI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 492.46, ALogP 5.09, HBA 5, HBD 2, PSA 96.97, QED 0.42
Compound (SMILES): Cn1ncc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1N
InChIKey: SHURBYCBIGGQEU-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 436.52, ALogP 1.14, HBA 7, HBD 2, PSA 113.56, QED 0.7
Compound (SMILES): CC12CC3CC(NC(=S)Nc4ccc(C(F)(F)F)cc4)(CC(C1)c1ccccc13)C2
InChIKey: VXRRQSFEUOECSR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 430.54, ALogP 6.6, HBA 1, HBD 2, PSA 24.06, QED 0.53
Compound (SMILES): COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4ccccc4C)sc(=S)n3c2c1
InChIKey: JWEBSXGDWPLJCL-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 14540 nM (pChEMBL 4.840000152587891)
Descriptors: MW 425.49, ALogP 3.92, HBA 7, HBD 2, PSA 92.67, QED 0.38
Compound (SMILES): O=C(NC(CO)CO)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: GMFRMEMDKFFZHT-JOCQHMNTSA-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 6.6020002365112305)
Descriptors: MW 418.42, ALogP 3.22, HBA 3, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): COc1ccccc1Oc1c(N)nc(Cc2ccccc2)nc1OCCO
InChIKey: HWWHAWLYKYRLIV-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 367.41, ALogP 2.82, HBA 7, HBD 2, PSA 99.72, QED 0.63
Compound (SMILES): O=C([C@@H](O)c1ccccc1)N1Cc2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1
InChIKey: GFNADGVRBBVVRE-NRFANRHFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.48, ALogP 2.07, HBA 7, HBD 1, PSA 98.07, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(Cl)cn2-c1cncc(COc2ccc3ccc(N4CCC4)nc3c2)c1
InChIKey: KEFLGTLPLYHWIS-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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 457.93, ALogP 4.39, HBA 8, HBD 1, PSA 94.98, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCc5ccccc5)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIKey: VDYKJXQJLZOTSB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 764.84, ALogP 6.89, HBA 12, HBD 1, PSA 143.07, QED 0.13
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: DNFUCDKBUASTEE-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 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 686.05, ALogP 5.44, HBA 5, HBD 3, PSA 113.6, QED 0.21
Compound (SMILES): CC1=C(C(=O)Nc2ccc(-n3cccn3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: XXLIXOJDGLQVLB-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 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 523.98, ALogP 5.69, HBA 8, HBD 3, PSA 109.37, QED 0.27