lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)COc1ccc2cnc(C(=O)Nc3cccc([C@H](C)Sc4nncn4C)c3)cc2c1
InChIKey: PUFHJPREWLJYMW-HNNXBMFYSA-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 476.56, ALogP 3.59, HBA 8, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): NC(=O)CNC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: PHFXFXHTZZXZSW-AULYBMBSSA-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 387.41, ALogP 3.82, HBA 2, HBD 3, PSA 70.91, QED 0.6
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOC(=O)Cc2ccccc2)C(C)(C)C)cc1
InChIKey: VLRHWDSXIBUELI-BJUSWJRTSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by fluorescence polarization assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 664.83, ALogP 3.42, HBA 9, HBD 3, PSA 147.16, QED 0.18
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CC4(CCO4)C3)c12
InChIKey: DAUGYFDHQHXEIE-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 394.43, ALogP 2.85, HBA 6, HBD 3, PSA 95.17, QED 0.63
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(Cl)cc(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: FWCNMWUYPJHYAC-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 433.84, ALogP 2.67, HBA 3, HBD 4, PSA 94.22, QED 0.5
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-n3cc4ccccc4n3)ncc2=O)C(C)(C)C1
InChIKey: ZWXJKIHARHHEFH-QYWNIODHSA-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 505.66, ALogP 4.18, HBA 7, HBD 1, PSA 93.25, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CC3)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: VLYKWSMXOXFMGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 498.54, ALogP 3.95, HBA 9, HBD 2, PSA 120.26, QED 0.25
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)nc4F)C3)n2)CC1
InChIKey: GQYRFCYHDYXRDA-INIZCTEOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG peptide as substrate incubated for 20 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 529.02, ALogP 2.91, HBA 9, HBD 3, PSA 118.2, QED 0.4
Compound (SMILES): Cc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12
InChIKey: KJDAPEOBMGLZBI-VXKWHMMOSA-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.57, ALogP 1.57, HBA 8, HBD 2, PSA 107.76, QED 0.52
Compound (SMILES): COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCc3ccccc3C(F)(F)F)ccc21
InChIKey: QNVAIUUXXNISRK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 455.44, ALogP 4.34, HBA 4, HBD 2, PSA 76.12, QED 0.45
Compound (SMILES): CN(C)c1noc(-c2cccc(CNc3cnc4nn[nH]c4c3)c2O)n1
InChIKey: PTBKTJLMFSFDOM-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 352.36, ALogP 1.79, HBA 9, HBD 3, PSA 128.88, QED 0.49
Compound (SMILES): COc1cc2ccc3c4cc5c(cc4c(=O)n(CCN(C)C)c3c2cc1OC)OCO5
InChIKey: NRDBAGUQLAYUHT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-Cy5-GATCTAAAAGACTT-pY-3' as substrate measured after 15 mins by gel based fluorescence assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 420.47, ALogP 3.62, HBA 7, HBD 0, PSA 62.16, QED 0.46
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(CC5CC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: XJYOCSVWXFFIJP-PXOHRUDZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 476.54, ALogP 2.25, HBA 10, HBD 4, PSA 140.57, QED 0.32
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@H](C)OC/C=C\C[C@@H]([C@H](O)CNc2ccc(C)cc2)NC1=O
InChIKey: CFGZAJFOMLZZJG-YUFQOSBYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate measured after 90 mins by analytical HPLC analysis
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 561.68, ALogP 0.58, HBA 8, HBD 7, PSA 192.11, QED 0.19
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VRANZECSVKDQPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type EGFR (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 609.12, ALogP 5.8, HBA 10, HBD 2, PSA 100.44, QED 0.23
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(-c5ncco5)c5c(N)ncnc54)c3)cc2n1
InChIKey: RGHPKEBDSYOBPL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 464.49, ALogP 4.22, HBA 10, HBD 2, PSA 129.8, QED 0.37
Compound (SMILES): Cc1nc2cc([C@H](C)Sc3nncn3C)cc(NC(=O)c3cccc(C(F)(F)F)n3)c2o1
InChIKey: ARLDWVZVEHNMCI-JTQLQIEISA-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 462.46, ALogP 4.78, HBA 8, HBD 1, PSA 98.73, QED 0.43
Compound (SMILES): CCC(C)(C)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C(C)C)c(-c3ccccc3)cc2=O)CC1
InChIKey: WETSVYOKPNDPIV-UHFFFAOYSA-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 481.64, ALogP 3.79, HBA 5, HBD 1, PSA 82.85, QED 0.65
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(S(C)(=O)=O)c(Cl)cc2=O)C2(CCCC2)C1
InChIKey: AERYJZYJUOLLOE-ICCFGIFFSA-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 527.13, ALogP 4.04, HBA 6, HBD 1, PSA 96.68, QED 0.6
Compound (SMILES): O=C(NC1CCNC1=O)N[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: WGTCVRIRCNSVTG-KNJMIPCJSA-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 442.44, ALogP 3.69, HBA 2, HBD 4, PSA 86.02, QED 0.5
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(C5CCC(F)(F)CC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: VVLQSJPUUCLBDN-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 515.57, ALogP 5.86, HBA 8, HBD 2, PSA 103.77, QED 0.29
Compound (SMILES): CC(=O)N(Cc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1)CC1CCC1
InChIKey: MOTQHEPXYFDAJD-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 457.53, ALogP 3.25, HBA 5, HBD 2, PSA 99.57, QED 0.44
Compound (SMILES): CC(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2Cl)C1
InChIKey: CGCUIKPUGNWBHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 455.95, ALogP 3.59, HBA 7, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(C)=O
InChIKey: OTEFEZRIUOWLMH-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 13.68 nM (pChEMBL 7.860000133514404)
Descriptors: MW 452.49, ALogP 1.96, HBA 5, HBD 1, PSA 95.48, QED 0.65
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: OFEHZEMFKMMTIO-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 435.53, ALogP 2.29, HBA 8, HBD 3, PSA 95.82, QED 0.57
Compound (SMILES): O=C(Nc1ccnc(OCCC(F)(F)F)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: GVZXBXFDLHSJGU-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 542.58, ALogP 3.78, HBA 7, HBD 3, PSA 120.86, QED 0.42
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cnn(-c3ccc(F)cn3)n2)(C2CC2)N1
InChIKey: TWUXCMKVCVUKMM-HNNXBMFYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 359.32, ALogP -0.48, HBA 7, HBD 3, PSA 130.9, QED 0.62
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CNC(=O)c2ccccn2)C(=O)N[C@H](C(=O)CC(F)(F)F)C(C)C)cc1
InChIKey: XOQKCHUASJNKDA-FMYROPPKSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 690.12, ALogP 3.72, HBA 7, HBD 4, PSA 155.59, QED 0.19
Compound (SMILES): CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)cc1
InChIKey: ITJOSAAZGKMSOI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.54, ALogP 4.3, HBA 4, HBD 1, PSA 68.17, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: BFBSWUQZJULHKI-SMIHKQSGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 639.73, ALogP 0.58, HBA 9, HBD 3, PSA 163.45, QED 0.37
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccc(Cl)cc3cn2)c1
InChIKey: HVVASHHCZDGHHL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 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: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 423.93, ALogP 5.12, HBA 6, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(Cl)cc2=O)C2(CCCC2)C1
InChIKey: PMMDYDVVTMEUJU-HFLPEKOISA-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 520.11, ALogP 4.33, HBA 5, HBD 1, PSA 82.85, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(N)nc(-c3ccccc3)c2C#N)cc1
InChIKey: IPQZTOBDMJAGFR-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 = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 286.34, ALogP 3.57, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: CLAOMDJUURAQOM-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 671.71, ALogP 3.68, HBA 10, HBD 3, PSA 166.83, QED 0.21
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccc2C)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: OGKMAVONCQPSAL-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 533.95, ALogP 5.65, HBA 7, HBD 4, PSA 128.85, QED 0.26
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ncc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: UAYFFYGSAWAOBD-XQZLXVFMSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 531.55, ALogP 2.24, HBA 12, HBD 2, PSA 142.26, QED 0.33
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(CF)cc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: NTOAGGFFVAPWTB-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 449.53, ALogP 3.3, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CCC(C)(C)F
InChIKey: WFEXZIZPQHIVAK-JTPUKKJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.51, ALogP 6.02, HBA 2, HBD 2, PSA 56.33, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: SWADXCXDCSUWIK-RILDJTBZSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 2068.48
Compound (SMILES): CC1=C(C(=O)Nc2nncs2)C(c2nn(C)cc2Br)N=C(Nc2nc3ccccc3o2)N1
InChIKey: FENICAVYVHZDOV-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 514.37, ALogP 3.2, HBA 11, HBD 3, PSA 135.15, QED 0.38
Compound (SMILES): O=C1CCc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCCC2)N1
InChIKey: OQWJCQSNKTVANX-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.66, ALogP 3.41, HBA 5, HBD 3, PSA 116.84, QED 0.42
Compound (SMILES): C[C@H](N)C(=O)NN1C/C=C\CN(CC2CC2)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HGIIRFLVYWPLST-ZOWZXJNPSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125I]-Tyr-Bpa-Ala-hexarelin from rat CD36 receptor in heart tissue membrane incubated for 60 mins by competitive receptor binding assay
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 971.18, ALogP 2.33, HBA 9, HBD 10, PSA 281.77, QED 0.09
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)c2cccc(C(F)(F)F)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: QKZOBKASXRYXOS-JCVJZEPNSA-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 680.65, ALogP 4.64, HBA 6, HBD 4, PSA 139.62, QED 0.19
Compound (SMILES): CC(C)Nc1cc(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)c(Cl)cn1
InChIKey: YKNDMXMRISXUJI-HXUWFJFHSA-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 445.35, ALogP 5.19, HBA 5, HBD 2, PSA 70.39, QED 0.55
Compound (SMILES): Cc1cc(C)n(-c2cc(Nc3cc(Cl)ccc3F)nc(N)n2)n1
InChIKey: MGAIUPUQFXOZGL-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 332.77, ALogP 3.4, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIKey: BJBCVCPNYGJCHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 551.76, ALogP 6.3, HBA 6, HBD 1, PSA 66.37, QED 0.25
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)NCCO)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: PFBONSPDICCUIS-JOCHJYFZSA-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 517.63, ALogP 2.78, HBA 6, HBD 3, PSA 111.87, QED 0.4
Compound (SMILES): COc1ccc(/C=C/c2ccccc2NC(=O)NCc2cnccn2)cc1
InChIKey: PXHLODVMNSQMOJ-RMKNXTFCSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 3.98, HBA 4, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): COc1ccc(-c2cccc(CN(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIKey: BPEUXQBJONDZHF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.77, ALogP 5.13, HBA 7, HBD 3, PSA 103.01, QED 0.18
Compound (SMILES): CC(CN(C(=O)C1CC1)c1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIKey: QEXPRABYFWISHJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.54, ALogP 4.77, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCC[C@H](O)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: YOVSZNKEGAXPHH-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 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.64, ALogP 3.25, HBA 8, HBD 4, PSA 113.85, QED 0.46
Compound (SMILES): O=C(NCC1CCCO1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: OTGJPZHPLUTSPU-UHFFFAOYSA-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 442.48, ALogP 5.12, HBA 2, HBD 2, PSA 54.12, QED 0.56
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5nc(-c6ccccc6)c[nH]5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HVYCCKBFDVHSHR-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 483.57, ALogP 3.22, HBA 5, HBD 2, PSA 98.4, QED 0.54
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCNC(=O)CC45CC6CC(CC(C6)C4)C5)nc(C)c3c2C)cc1
InChIKey: HWRQWCYMPGCFAR-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 558.73, ALogP 4.13, HBA 7, HBD 2, PSA 110.91, QED 0.36
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nc(C)cnc45)C3)n2-c2ccccc2F)nc1
InChIKey: VFEHXRALKSTBML-WGSAOQKQSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 523.57, ALogP 4.79, HBA 8, HBD 1, PSA 107.71, QED 0.33
Compound (SMILES): COC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCCC2
InChIKey: AZTPNBVWBLYMPI-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 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 346.48, ALogP 4.22, HBA 4, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(O)ccc3o2)cc1
InChIKey: CDWXREOLGKHQQP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 2.71, HBA 5, HBD 4, PSA 103.6, QED 0.38
Compound (SMILES): C[C@@H]1CN(C)CCN1c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O
InChIKey: XCQYGAQCKSLVDC-GOSISDBHSA-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 540.59, ALogP 3.65, HBA 7, HBD 0, PSA 66.73, QED 0.49
Compound (SMILES): O=C(CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)N[C@H]1CCNC1=O
InChIKey: BCRVYMZHGWEYSF-JSORRYRYSA-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 441.45, ALogP 4.14, HBA 2, HBD 3, PSA 73.99, QED 0.56
Compound (SMILES): C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O)N1CCC2(CC2)C1
InChIKey: NSPVJYIUPCTVQW-CJAUYULYSA-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 569.6, ALogP 5.52, HBA 6, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): O=c1nc(N2CCC2)c2ccc(Cl)cc2[nH]1
InChIKey: DFNPQRVWZVNMGT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.67, ALogP 1.79, HBA 3, HBD 1, PSA 48.99, QED 0.82
Compound (SMILES): O=C(NC/C(F)=C1\CCCc2cnn(Cc3ccc(C(F)(F)F)cc3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: DFKICTCSFWHWMW-ICFOKQHNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 597.44, ALogP 6.02, HBA 6, HBD 2, PSA 93.09, QED 0.34
Compound (SMILES): C[C@@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C3CC3)cc(C(F)(F)F)n2)c1
InChIKey: WFTILDXTYWLQKY-ZDUSSCGKSA-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 429.45, ALogP 4.7, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Cc3nocc3C)c2)nc(C2CC2)n1
InChIKey: RDKOAFCSWCHISI-CYBMUJFWSA-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 376.46, ALogP 4.56, HBA 5, HBD 1, PSA 80.91, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(=O)[nH]c3c(C4CCCCC4)c(C(F)(F)F)nn23)c(O)c1
InChIKey: WPOXDOSROYETAQ-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.39, ALogP 4.77, HBA 4, HBD 2, PSA 70.39, QED 0.66
Compound (SMILES): O=C(Nc1ccc(CNCCO)c(F)n1)c1cccc(-c2ccccc2)c1Cl
InChIKey: PQWRCGNLVGODGO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 428.67 nM (pChEMBL 6.369999885559082)
Descriptors: MW 399.85, ALogP 3.88, HBA 4, HBD 3, PSA 74.25, QED 0.42
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CCc2cccnc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: AISYRKVYPXBLHL-MYKRZTLLSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 647.09, ALogP 4.53, HBA 6, HBD 3, PSA 126.49, QED 0.24
Compound (SMILES): O=S(=O)(NCCNC(=S)Nc1ccc(Cl)cc1)c1ccc(-c2ccccc2OCc2ccccc2)s1
InChIKey: CYFNNHJUNKTCEH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 558.15, ALogP 5.91, HBA 5, HBD 3, PSA 79.46, QED 0.17
Compound (SMILES): COc1cccc(-n2ccnc2SCC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: GMLFRXMSWJDYIK-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.87, ALogP 4.27, HBA 5, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccncc2)cc1F
InChIKey: YKSYOOWFQGGOHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.42, ALogP 5.48, HBA 6, HBD 2, PSA 86.52, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: DKOWAQXPHBGQJA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 371.89, ALogP 4.87, HBA 4, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): COc1ccc(Oc2ccc(C(C)C)cc2-c2ccsc2S(=O)(=O)NCCNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
InChIKey: AREZNCHVHVZPHY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 747.81, ALogP 8.65, HBA 7, HBD 3, PSA 97.92, QED 0.08
Compound (SMILES): O=C(Nc1ccc(CN2CC(O)C2)cn1)c1cccc(-c2ccccc2)c1Cl
InChIKey: HKIVCYMHGVVNJH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 527.75 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.87, ALogP 3.83, HBA 4, HBD 2, PSA 65.46, QED 0.69
Compound (SMILES): O=c1c(-c2ccc(F)cc2OP(=O)([O-])[O-])c[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12.[Na+].[Na+]
InChIKey: PVBLIVZTSWOOKK-UHFFFAOYSA-L
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 525.86, ALogP 5.21, HBA 5, HBD 3, PSA 116.92, QED 0.26
Compound (SMILES): CC(C)(O)c1ccc(NC(=O)c2cccc(-c3ccccc3OCC(F)(F)F)c2F)cc1
InChIKey: OCDCYNQCYZMKDD-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.43, ALogP 5.91, HBA 3, HBD 2, PSA 58.56, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)c2ncc([S@@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: NLYFUCSOOYVWSB-LHEWISCISA-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 nM (pChEMBL 7.150000095367432)
Descriptors: MW 545.66, ALogP 4.62, HBA 8, HBD 2, PSA 115.17, QED 0.54
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2Oc2ccccc2C#N)C(=O)N1
InChIKey: QQKWHOLEMOJAES-FCEKVYKBSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 669.76, ALogP 3.12, HBA 9, HBD 2, PSA 158.14, QED 0.38
Compound (SMILES): CC1CC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(N)cc32)CCN1S(C)(=O)=O
InChIKey: FMTSCPOQDBDRCP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.61, ALogP 3.51, HBA 5, HBD 2, PSA 94.35, QED 0.48
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C3CC3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: WIHWLAPVKLPUAV-UHFFFAOYSA-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 477.61, ALogP 3.15, HBA 5, HBD 1, PSA 82.85, QED 0.72
Compound (SMILES): O=C(O[C@@H]1C=C[C@]23CCN(Cc4cc5c(cc42)OCO5)[C@H]3C1)c1ccccc1[N+](=O)[O-]
InChIKey: VSTAIJIERDEOBL-XFEVJDRUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 420.42, ALogP 3.33, HBA 7, HBD 0, PSA 91.14, QED 0.33
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3ccc4nsnc4c3)c2)cccc1-c1ccccc1
InChIKey: QFPKAWZDJHOAQJ-GDLZYMKVSA-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 = 205.6 nM (pChEMBL 6.690000057220459)
Descriptors: MW 555.66, ALogP 5.36, HBA 8, HBD 3, PSA 113.8, QED 0.19
Compound (SMILES): CCN(OC)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIKey: TXNPVKHIXQEXMC-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 377.83, ALogP 2.68, HBA 4, HBD 2, PSA 90.56, QED 0.8
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCNCC2)O3)cc1
InChIKey: ZPVSJEBWIOKIDC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 470.64, ALogP 4.43, HBA 5, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): O=C([C@@H](O)c1ccccc1)N1CCC2(CC1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: ZTHJBTKEZNNKQV-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.54, ALogP 1.8, HBA 6, HBD 1, PSA 96.38, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c(F)c(N2CCC(F)(F)CC2)n1
InChIKey: LKIUAJLKLGKJOR-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 581.66, ALogP 4.13, HBA 7, HBD 3, PSA 114.87, QED 0.43
Compound (SMILES): O=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: NFRSBXLHEUPMBI-WUXMJOGZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 580.35, ALogP 6.01, HBA 6, HBD 2, PSA 93.09, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: VYLAEZFQQZIONY-DZUOILHNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 703.8, ALogP -0.31, HBA 10, HBD 5, PSA 219.74, QED 0.22
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCC[N+]5=C(/C=C/C=C/C=C6/N(C)c7ccc(S(=O)(=O)O)cc7C6(C)C)C(C)(C)c6cc(S(=O)(=O)[O-])ccc65)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: RSQNWFQGKRBBTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1197.49
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CC[C@H](CO)[C@H](O)C1
InChIKey: JVGYJNYKKQMHQP-WSOZGMELSA-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 458.48, ALogP 3.95, HBA 3, HBD 3, PSA 76.56, QED 0.55
Compound (SMILES): O=C(NCCc1cccs1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: GMDDYWBWTWAWQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 488.56, ALogP 6.07, HBA 4, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): c1cc(-n2cc(Cc3ccc4cc(CNCC5CCC5)[nH]c4c3)nn2)c2cn[nH]c2c1
InChIKey: NQXDOLKLZACGLB-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 7.02 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.51, ALogP 4.11, HBA 5, HBD 3, PSA 87.21, QED 0.38
Compound (SMILES): O=C(CCCCCCOc1cccc(-c2nc3ccccc3[nH]2)c1)NO
InChIKey: WCQVFUXKLAALTE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 353.42, ALogP 4.06, HBA 4, HBD 3, PSA 87.24, QED 0.31