lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)C1
InChIKey: VPQCHIWQHIOPQS-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 593.7, ALogP 3.61, HBA 6, HBD 2, PSA 100.67, QED 0.41
Compound (SMILES): CC(C)(CO)Nc1cccc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)c1
InChIKey: LAQJOZGZAKDAGK-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 526.7, ALogP 4.8, HBA 6, HBD 4, PSA 110.77, QED 0.37
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N[C@H]1C[C@H](CF)NC1=O
InChIKey: MDYJMFFDXNPLQD-KDOFPFPSSA-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 433.41, ALogP 3.53, HBA 2, HBD 3, PSA 73.99, QED 0.52
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C2=CC(=O)OC2)C3)ccc2c1COC2=O
InChIKey: RXBOHMYNNSSXNZ-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells by whole cell voltage clamp electrophysiology assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.49, ALogP 1.93, HBA 7, HBD 1, PSA 79.31, QED 0.76
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N2CCC(O)C2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: YLZNKJOFTVOTNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 508.54, ALogP 4.5, HBA 10, HBD 2, PSA 136.55, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: OLMXRSNADPRSBK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.86, ALogP 4.72, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)cc1
InChIKey: ONAMVEAIHJHYNG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 505.58, ALogP 2.18, HBA 11, HBD 1, PSA 124.77, QED 0.34
Compound (SMILES): O=C(NCc1ccc2cc(CN3CCCCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: GPXGOBHQOQMKDZ-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 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 415.5, ALogP 3.09, HBA 5, HBD 2, PSA 82.5, QED 0.52
Compound (SMILES): Cl.O=C(Cc1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YDQXNBRFGWNDKZ-NYOJXWEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 450.54, ALogP 2.28, HBA 6, HBD 3, PSA 95.17, QED 0.65
Compound (SMILES): CCNC(=O)CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIKey: JLCPUTVJMYTZJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST fusion tagged human BTK expressed in baculovirus expression system using FAM-P2 peptide solution as substrate incubated for 10 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 407.1 nM (pChEMBL 6.389999866485596)
Descriptors: MW 449.9, ALogP 4.18, HBA 6, HBD 3, PSA 109, QED 0.35
Compound (SMILES): CCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN(C)C)CC3)n2)c1
InChIKey: HCFLSFWYYKTMAK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 < 92 nM (pChEMBL 7.035999774932861)
Descriptors: MW 578.68, ALogP 6.89, HBA 7, HBD 0, PSA 59.31, QED 0.22
Compound (SMILES): COc1cc(N(C(=S)NCCCn2cncc2C)C2CCCC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: RORVVWGLVFPVCB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 536.75, ALogP 5.29, HBA 7, HBD 2, PSA 90.46, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
InChIKey: WKMRZAXLCSNZFP-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formation incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 323.44, ALogP 4.07, HBA 4, HBD 1, PSA 71.93, QED 0.87
Compound (SMILES): C[C@H](Cc1nncn1C)c1ccnc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: MJBKPYCOBCMMJB-LLVKDONJSA-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 390.37, ALogP 3.22, HBA 6, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(OC5CC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: HPMVPAKIQPMFRD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 484.48, ALogP 4.05, HBA 6, HBD 0, PSA 69.48, QED 0.53
Compound (SMILES): O=C(/C=C/c1cnc(-c2ccc3c(c2)OCCO3)s1)NO
InChIKey: QHBXDYKKXAEATN-DUXPYHPUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.33, ALogP 2.1, HBA 6, HBD 2, PSA 80.68, QED 0.52
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: GHSOTOANBWUJKM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 < 92 nM (pChEMBL 7.035999774932861)
Descriptors: MW 550.45, ALogP 5.9, HBA 6, HBD 2, PSA 67.66, QED 0.3
Compound (SMILES): O=S1(=O)CC[C@@H](CNCc2cccc3cccnc23)C1
InChIKey: DGHBOBLSXLJVID-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 1 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 290.39, ALogP 1.76, HBA 4, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: PDKKCVQIQSBADX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 998.28, ALogP 8.01, HBA 11, HBD 3, PSA 173.69, QED 0.05
Compound (SMILES): COc1cccc(C[C@@H]2NC(=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]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC2=O)c1
InChIKey: RFRCGSVRZDDVNZ-SARDKLJWSA-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1520.79
Compound (SMILES): CC(c1cc2c(c(C3CC3)n1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CCCC1
InChIKey: WRFZXXMQLOPNSZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 498.63, ALogP 3.92, HBA 7, HBD 0, PSA 76.38, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: QHVCDOPHIPCMPC-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.87, ALogP 4.48, HBA 5, HBD 2, PSA 66.37, QED 0.5
Compound (SMILES): CC1(C)CCCN1Cc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1
InChIKey: OGFUDMMHTPTUCZ-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 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.52, ALogP 3.48, HBA 5, HBD 2, PSA 82.5, QED 0.51
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: AOVSRPFQYGNVRI-HAXDFEGKSA-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 501.34, ALogP 2.06, HBA 10, HBD 4, PSA 140.57, QED 0.32
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3C[C@H](CCc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)C3)c3ncnc(N)c23)n1
InChIKey: PUAYFPQLLQRSKB-BKSPAHHJSA-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 508.63, ALogP 4.12, HBA 9, HBD 2, PSA 110.91, QED 0.35
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)OC(F)(F)O6)CC4)ccc3C2=O)C(=O)N1
InChIKey: MGYWBBXOQGTODZ-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 497.5, ALogP 3.15, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)C(C)CCC2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: DVNVVQDTSHXRAH-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 364.37, ALogP 4.07, HBA 2, HBD 2, PSA 61.96, QED 0.84
Compound (SMILES): Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1COC(=O)N(C)C1CCCC1
InChIKey: SAUMNKSTJNPCED-RXVVDRJESA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 456.54, ALogP 5.18, HBA 6, HBD 1, PSA 102.1, QED 0.61
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3ccc(F)cc3s2)CC1
InChIKey: XQUMCODZEMYFGD-JGZJWPJOSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.91, ALogP 4.18, HBA 8, HBD 2, PSA 111.61, QED 0.46
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccccc1Cl)CC2=O
InChIKey: PQZYHNXFAFNVTF-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 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 342.82, ALogP 5.39, HBA 3, HBD 0, PSA 35.53, QED 0.7
Compound (SMILES): CCCCC#Cc1ccc(NCCOC)c(C(N)=O)c1
InChIKey: ITRMSBPCLRHCDH-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 10898 nM (pChEMBL 4.960000038146973)
Descriptors: MW 274.36, ALogP 2.39, HBA 3, HBD 2, PSA 64.35, QED 0.59
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(S(C)(=N)=O)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: ZCRKQWFJPXEOEU-ILWLJGKSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 567.8, ALogP 5.68, HBA 6, HBD 2, PSA 103.46, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: WPTRJHDOCOMSST-HRWQKCLQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Displacement of labeled peptide from human His-tagged SHP2 N-SH2 domain (2 to 111 residues) expressed in Escherichia coli (DE3) Rosetta2 competent cells assessed as dissociation constant by fluorescence anisotropy assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1186.22
Compound (SMILES): O=S(=O)(C1CCC(n2cccn2)CC1)N1Cc2cnc(C(O)c3ccccc3)cc2C1
InChIKey: SIDOVQFFGGWIMV-UHFFFAOYSA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 438.55, ALogP 3.19, HBA 6, HBD 1, PSA 88.32, QED 0.66
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIKey: JIIQUAMSZSLWLC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 704.88, ALogP 5.48, HBA 10, HBD 3, PSA 136.54, QED 0.17
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: GDQHCJZDVUQQEG-SFTDATJTSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 405.5, ALogP 1.37, HBA 4, HBD 4, PSA 112.9, QED 0.41
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1F
InChIKey: SEDMTMSVJDRRTN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 445.5, ALogP 5.47, HBA 5, HBD 3, PSA 88.17, QED 0.33
Compound (SMILES): O=C([C@@H](O)c1cccc2c1CNC2)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: LFWUNLVNIBTCLQ-QHCPKHFHSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.55, ALogP 0.94, HBA 7, HBD 2, PSA 108.41, QED 0.62
Compound (SMILES): C[C@@H](CN1CCC2(CC1)OC(=O)NC[C@H]2c1cccc(F)c1)NC(=O)c1ccc(F)cc1
InChIKey: QLCFHHJOCOKGIV-KKSFZXQISA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 443.49, ALogP 3.44, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccccc3C(=O)O)nc12
InChIKey: ZJPMKZNFDVIFFK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.41, ALogP 3.11, HBA 6, HBD 3, PSA 114.02, QED 0.56
Compound (SMILES): Cc1cc2c(NC3CCN(C)CC3)n[nH]c2cc1-c1ccnc(C)c1F
InChIKey: BBEKIKINIZAJCH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 353.45, ALogP 3.89, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: CZWQVHMBWIVBNF-VXLYETTFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 449.44, ALogP 4.09, HBA 7, HBD 2, PSA 127.64, QED 0.33
Compound (SMILES): O=C(CCc1cn[nH]c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MEWWWDPCRSZRSV-HFXSLSFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): CCc1cc(NCCOC)c2c(F)cc(OCc3cncc(-n4cc(COC)c5c(N)ncnc54)c3)cc2n1
InChIKey: FFRBZPXSFXZWJH-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 531.59, ALogP 4.43, HBA 10, HBD 2, PSA 122.23, QED 0.24
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(CN2CCN(c3ccccc3F)CC2=O)CC1)C1CCCCC1
InChIKey: UCUTZJZDOGGZNH-HXUWFJFHSA-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 459.61, ALogP 3.43, HBA 4, HBD 1, PSA 64.09, QED 0.71
Compound (SMILES): CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)CCC1=O
InChIKey: PGWBLSDFIPRYII-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Thallium Flux Assay: 1. Seed HEK-hKir1.1 cells (50 μl at 20,000 cells/well) in 384-well PDL coated Microplates2. Allow cells to adhere overnight in humidified 37° C./10% CO2 incubator3. Completely remove cell growth media from microplate and replace with 25 μl loading buffer4. Incubate Microplate at room temperature, protected form light, for 90 min5. Remove loading buffer and replace with 25 μl 1× Assay Buffer±test compound.6. Incubate microplate at room temperature, protected from light, for 30 min7. At FLIPR-Tetra 384: Add stimulant (Thallium/Potassium) solution to microplate and monitor fluorescence. Excitation=400 nm, Emission=460 & 580 nm. Collect data for 10 min.Data CalculationThe fluorescence intensity of wells containing 3 μM of a standard control ROMK inhibitor of the present invention is used to define the ROMK-sensitive component of thallium flux. Fluorescence in the presence of test compounds is normalized to control values to provide % fluorescence change. IC50 values represent the concentration of compound that inhibits 50% of the ROMK thallium flux signal.
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 438.52, ALogP 2.65, HBA 6, HBD 1, PSA 87.15, QED 0.73
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2ccc(OC)cc2)n1
InChIKey: FSAWRPFVVGSCEC-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 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 316.36, ALogP 3.73, HBA 5, HBD 1, PSA 70.83, QED 0.79
Compound (SMILES): Cc1nc(-c2cn(-c3cncc(COc4ccc5ccc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)co1
InChIKey: HOBRSDKLXWBNLY-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 504.55, ALogP 4.7, HBA 10, HBD 1, PSA 121.01, QED 0.34
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc3cc(F)c(F)cc3c2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1ccccc1
InChIKey: ZMRSTPIYUZQLKA-GMMLNUAGSA-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 538.6, ALogP 3.87, HBA 6, HBD 1, PSA 87.9, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)NC(C)(C)C
InChIKey: NGCAACOHPHTACA-MKICQXMISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length HDAC2 preincubated for 20 mins with DTT followed by enzyme addition and measured after 10 mins by Glo-luminescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 460.71, ALogP 3.59, HBA 6, HBD 4, PSA 98.66, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N
InChIKey: JEAZNRBTCVFFMC-VQIWEWKSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin iodide as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 569.73, ALogP 6.86, HBA 9, HBD 2, PSA 134.61, QED 0.1
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2ccc(Cl)c(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: HJRSYDRJNIPOFC-MRFFXTKBSA-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 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 626.41, ALogP 4.73, HBA 5, HBD 3, PSA 113.6, QED 0.31
Compound (SMILES): C[C@@H]1CC2c3ccccc3NC2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: GGQZYDWUDLHXPZ-RCDMODNJSA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 444.5, ALogP 5.52, HBA 3, HBD 2, PSA 52.57, QED 0.6
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4cc(C#N)cc(S(C)(=O)=O)c4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PKEPKQMDLXYSKW-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 613.74, ALogP 3.91, HBA 9, HBD 2, PSA 166.4, QED 0.39
Compound (SMILES): O=C(NCc1cc2[nH]c(CN3CCC4(CCC4)C3)cc2cn1)c1cc(=O)n2ccccc2n1
InChIKey: KLBMSMHNPXWZAD-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 < 6.1 nM (pChEMBL 8.21500015258789)
Descriptors: MW 442.52, ALogP 2.88, HBA 6, HBD 2, PSA 95.39, QED 0.5
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc(-c5ncco5)c(N)c4)c3)c3ncnc(N)c23)n1
InChIKey: LPGDNSSICSLNTL-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 479.5, ALogP 3.61, HBA 11, HBD 2, PSA 148.72, QED 0.34
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCOCC3)c12
InChIKey: UXTUBRIYSDWLPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 517.97, ALogP 4.48, HBA 7, HBD 2, PSA 119.09, QED 0.39
Compound (SMILES): COc1cc2c(c3c1OCOC3)C[C@H]1c3c(cc4c(c3OC)OCO4)CCN1C2
InChIKey: QJZHAQOTBKWPGS-INIZCTEOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.43, ALogP 2.95, HBA 7, HBD 0, PSA 58.62, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CC3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: JHYRJLLEZPDTSS-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 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 573.71, ALogP 5.41, HBA 6, HBD 2, PSA 94.64, QED 0.44
Compound (SMILES): CC(=O)N1CCC[C@H](NS(=O)(=O)C(C)C)[C@@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: KYMDPDRXJOEXIR-YRPNKDGESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 402.6, ALogP 2.93, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): Fc1ccc([C@]2(CCNCc3cccs3)CCOC3(CCOC3)C2)cc1
InChIKey: ZJABXICBTCIMFX-VQCQRNETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.51, ALogP 4.27, HBA 4, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: DHCKIFBNEHPVAG-PKTZIBPZSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 492.62, ALogP 1.88, HBA 4, HBD 6, PSA 163.19, QED 0.11
Compound (SMILES): Cc1ccc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)s1
InChIKey: RCJGIRHVUGADTP-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 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 411.53, ALogP 6.49, HBA 6, HBD 2, PSA 73.63, QED 0.39
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCN(C)CC3)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: RAHOMPVQTBYNSV-SLGOVJDISA-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 602.7, ALogP 4.02, HBA 6, HBD 1, PSA 86.09, QED 0.54
Compound (SMILES): O=C(NCc1noc(C2CC2)n1)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: KDNIQUOHQSOUCQ-HHHXNRCGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.59, ALogP 3.08, HBA 8, HBD 2, PSA 126.38, QED 0.53
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3ncco3)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: IXCLNCSANLEGLM-IYOGPWPASA-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 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 531.7, ALogP 5.77, HBA 6, HBD 1, PSA 88.57, QED 0.42
Compound (SMILES): COc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIKey: BYTWBAHBRJBMJA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 274.31, ALogP 1.58, HBA 6, HBD 1, PSA 72.28, QED 0.78
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2ccnc(C3CC3)n2)c1
InChIKey: ZXMXDDSSNLVNRJ-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin) by FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 362.44, ALogP 3.08, HBA 6, HBD 1, PSA 85.59, QED 0.73
Compound (SMILES): C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3ccnn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C2CCC2)NC1=O
InChIKey: AMDIVJKIFCPDJH-OLILMLBXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant measured upto 120 mins by spectrophotometric analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 597.12, ALogP 6.02, HBA 8, HBD 1, PSA 110.83, QED 0.31
Compound (SMILES): Cc1cc(C)cc(C2c3cc(C)ccc3NC(=O)CN2C(=O)c2ccc(Br)s2)c1
InChIKey: NIPTUMFVYBXSMZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His-tagged/TEV cleavage site fused human full length PRMT6 expressed in baculovirus infected Sf9 insect cells using biotinylated H4(1 to 24) peptide as substrate preincubated for 20 mins in presence of [3H]SAM followed by substrate addition by scintillation proximity assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 469.4, ALogP 5.62, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3scnc3c2)[C@@H](O)[C@H]1O
InChIKey: NWAGNGFMEFXDOQ-XFHKCVFHSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 395.49, ALogP 2.54, HBA 8, HBD 3, PSA 110.08, QED 0.49
Compound (SMILES): Cc1nnc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)s1
InChIKey: LHUUSHYKBAQROY-DTORHVGOSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 392.88, ALogP 2.59, HBA 9, HBD 2, PSA 124.5, QED 0.66
Compound (SMILES): CC(C)(O)C(O)CNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: FFTZNFQPCSOGMW-FDTIFPJHSA-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 3.99, HBA 3, HBD 4, PSA 85.35, QED 0.46
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)n1nncc1COc1ccc2ccccc2c1-c1c(OCc2cnnn2[C@@H](Cc2ccc(O)cc2)C(=O)OC)ccc2ccccc12
InChIKey: JBVUQZHPUQOYQU-ZAQUEYBZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 804.86, ALogP 7.33, HBA 14, HBD 2, PSA 172.94, QED 0.1
Compound (SMILES): CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)n(C)c2n1
InChIKey: YVDQRHHTBFDUIN-CKAQCJTGSA-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 501.58, ALogP 2.96, HBA 8, HBD 1, PSA 93.25, QED 0.5
Compound (SMILES): CNCCC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: FMFISZQNTWHYRL-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 465.58, ALogP 3.3, HBA 6, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): COc1cc(NC(=S)N(CCCn2cncc2C)C(C)C)ccc1OCCCCc1ccnc(N)c1
InChIKey: XUPHEANOOLFRLN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 510.71, ALogP 5.08, HBA 7, HBD 2, PSA 90.46, QED 0.24
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: AHLUXFFYVNFYEN-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 45 mins in presence of biotinylated-NAD+ by microplate reader analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 526.6, ALogP 3.98, HBA 8, HBD 3, PSA 142.36, QED 0.34
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: SUNKMJAJNZISJX-XBSVYHDWSA-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 652.63, ALogP 2.13, HBA 13, HBD 3, PSA 149.8, QED 0.19
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc([C@](C)(O)C(F)(F)F)nc2N2CCC3(CC2)CC3)n1
InChIKey: IVZQYJJDOPRART-QHCPKHFHSA-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 = 104.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 555.62, ALogP 3.96, HBA 7, HBD 3, PSA 124.52, QED 0.49
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(N3CCOCC3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: SHLYCZPYQNEOIM-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 606.01, ALogP 4.58, HBA 10, HBD 4, PSA 154.21, QED 0.25
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc([C@H](C)N4CC[C@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: NXWFOFGFIDGMDO-UWVAXJGDSA-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 515.56, ALogP 5.45, HBA 5, HBD 0, PSA 54.26, QED 0.41
Compound (SMILES): O=C([C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1C[C@@H](O)[C@H](O)C1
InChIKey: VDRFLBQXMWXGBK-JSVGYJQLSA-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 430.43, ALogP 3.31, HBA 3, HBD 3, PSA 76.56, QED 0.6
Compound (SMILES): O=C(CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12)NCCOCCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: SVBNVWQRLLLMHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST fusion tagged human BTK expressed in baculovirus expression system using FAM-P2 peptide solution as substrate incubated for 10 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 1209.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 941.39, ALogP 3.76, HBA 16, HBD 5, PSA 250.73, QED 0.03
Compound (SMILES): CC1(C)COC(=O)N1c1cccc(NC(=O)c2ccc(N3C(=O)OCC3(C)C)nc2N2CCC3(CC2)CC3)n1
InChIKey: GPHBDADSLZYQNH-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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 534.62, ALogP 4.58, HBA 8, HBD 1, PSA 117.2, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)n2)ccn1
InChIKey: BHOKOGJZOVMLHI-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 333.86, ALogP 4.25, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): O=C(NCC1(O)CCCC1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: OVKRCEBNJGVMHE-WKILWMFISA-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 5.17, HBA 2, HBD 3, PSA 65.12, QED 0.51
Compound (SMILES): CN(C)CCOc1cc(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4c(c2)OCCO4)C3)ccc1F
InChIKey: KSHGCTDBQHPIOU-UHFFFAOYSA-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 547.61, ALogP 1.41, HBA 8, HBD 1, PSA 108.85, QED 0.49
Compound (SMILES): O=C(NCc1cc2ccccn2c1)c1cc(=O)n2ccccc2n1
InChIKey: AXKBEWIPRAFAIX-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 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 318.34, ALogP 1.88, HBA 5, HBD 1, PSA 67.88, QED 0.63