lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: REPTZJBWZJLLMJ-GGAORHGYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.58, ALogP 3.21, HBA 5, HBD 1, PSA 44.29, QED 0.7
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC(C(F)(F)F)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: DKFSYQKCEGWLCY-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 455.44, ALogP 3.1, HBA 5, HBD 2, PSA 82.5, QED 0.48
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: JRIMCHMTQKRWLZ-GCYSHIFYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1696.93
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(CS(C)(=O)=O)cc2N2CCC3(CC2)CC3)c1
InChIKey: CUXIYOJOPKDMTC-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 533.72, ALogP 3.94, HBA 6, HBD 2, PSA 112.65, QED 0.56
Compound (SMILES): COc1ccccc1-c1cccc(N2CC(N3CCN(c4ncccn4)CC3)CC2=O)c1
InChIKey: VUGINUMDTUDZIM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 429.52, ALogP 3.08, HBA 6, HBD 0, PSA 61.8, QED 0.62
Compound (SMILES): CS(=O)(=O)C1(CNCc2ccc(Cl)c3cccnc23)CC1
InChIKey: FCVWRAFLGBYXIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Agonist activity at human 5-HT5A receptor transfected in HTLA cells assessed as increase in beta-arrestin 2 recruitment at 10 uM incubated for 18 to 20 hrs by bright-Glo reagent based Tango assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 324.83, ALogP 2.56, HBA 4, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: FHQGNDGYLIQHKA-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 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 543.69, ALogP 2.86, HBA 9, HBD 3, PSA 140.65, QED 0.46
Compound (SMILES): CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(S(=O)(=O)[C@H]3CCC(F)(F)C3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: DIRZJEPILBAUSB-FQEVSTJZSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 563.67, ALogP 4.25, HBA 8, HBD 3, PSA 124.52, QED 0.44
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)CCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(N)=O)NC1=O
InChIKey: PYSJPTJSHNNSCH-UCZFFOIQSA-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 > 89000 nM (pChEMBL 4.051000118255615)
Descriptors: MW 1136.32
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(-c5cccnc5)nc43)CC2)c1
InChIKey: HFPREMCKJWUJQY-RHNCMZPLSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 443.51, ALogP 3.85, HBA 8, HBD 2, PSA 120.84, QED 0.48
Compound (SMILES): CCCCn1c(C)nc2ccc(-c3cc(N)nc(N)c3)nc21
InChIKey: NTTSIVMHWLTUFK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 296.38, ALogP 2.77, HBA 6, HBD 2, PSA 95.64, QED 0.77
Compound (SMILES): COc1ncccc1-c1n[nH]c(=O)[nH]1
InChIKey: XLLSKAIJTZHEET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 192.18, ALogP 0.17, HBA 4, HBD 2, PSA 83.66, QED 0.71
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccccn1
InChIKey: SLJZGIMAOMHANO-LICLKQGHSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 405.44, ALogP 3.58, HBA 6, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): CN1CC2CN(c3cccc(C(O)c4cc5c(cn4)CN(S(=O)(=O)c4ccc(-c6ncco6)c(F)c4)C5)c3)CC2C1
InChIKey: OTGRRBOYWBKZBS-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 = 1 nM (pChEMBL 9)
Descriptors: MW 575.67, ALogP 3.66, HBA 8, HBD 1, PSA 103.01, QED 0.37
Compound (SMILES): COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1O
InChIKey: QWFKBEYTFLQWEP-UHFFFAOYSA-N
Target: Sensor protein kinase WalK (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9RDT3
Assay: Inhibition of Staphylococcus aureus YycG expressed in Escherichia coli preincubated for 30 mins followed by ATP addition and measured after 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 606.08, ALogP 6.73, HBA 10, HBD 2, PSA 125.99, QED 0.11
Compound (SMILES): C=CC(=O)N1CC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: LMZYDQKZHDRDQF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 394.44, ALogP 1.74, HBA 8, HBD 1, PSA 108.39, QED 0.63
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCCCNC(=O)c1cc2ccccc2[nH]1
InChIKey: PUTDAMBATXHKHN-RBQJHTGYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 515.65, ALogP 5.07, HBA 5, HBD 3, PSA 94.66, QED 0.21
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: AGUBOQWDONYLFR-MRZGDXHCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 343.35, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)C(F)(F)c2ccccc2C#N)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: VGSPNNOSGULNNF-ACRUOGEOSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 598.53, ALogP 2.27, HBA 7, HBD 4, PSA 157.62, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(C)O[C@@H](CO)C4)C[C@H]2C)ccc1F
InChIKey: YUMKMCZBLUXPGA-TZMCWYRMSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 417.44, ALogP 1.69, HBA 6, HBD 2, PSA 99.93, QED 0.77
Compound (SMILES): CC1=C(C(=O)Nc2nncs2)C(c2cc(Cl)ccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: ANQQQIDNPLRLQZ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 500.37, ALogP 5.01, HBA 9, HBD 3, PSA 117.33, QED 0.36
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1CCO
InChIKey: NNVCMAZWDXXBGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 317.6 nM (pChEMBL 6.5)
Descriptors: MW 327.41, ALogP -0.53, HBA 5, HBD 2, PSA 103.94, QED 0.77
Compound (SMILES): O=C(CCc1cc[nH]n1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ARLXUWULUMAUCN-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 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIKey: POIDZKZBMFKFLB-WJOKGBTCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 555.65, ALogP 6.55, HBA 6, HBD 2, PSA 103.51, QED 0.25
Compound (SMILES): O=C1CN(C(=O)[C@H]2C[C@@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CCN1
InChIKey: OWWQLVSMSLCXDH-OKILXGFUSA-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 427.43, ALogP 3.7, HBA 2, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): C[C@@H]1CN[C@H](C(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)C1.Cl
InChIKey: SPQSMBXQNHYBIH-PCGCYPFDSA-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 607.72, ALogP 4.04, HBA 6, HBD 3, PSA 109.46, QED 0.35
Compound (SMILES): CC(C)CC(C)(O)c1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: NKSRXNGZOJBLIW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 511.36, ALogP 3.18, HBA 10, HBD 4, PSA 146.51, QED 0.15
Compound (SMILES): Cc1ccccc1C(NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)c1ccccc1
InChIKey: RDZMYRQQLFQPHQ-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 386.37, ALogP 4.22, HBA 2, HBD 2, PSA 61.96, QED 0.71
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](CN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc5cccc(c5)C/C=C\CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: QVACSMXOECADHD-QDJROBCVSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET plus assay
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 1409.68
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(CCc4ccc5cc(Br)c(N)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: XICGIWPEOSRYSH-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 540.43, ALogP 4.48, HBA 9, HBD 2, PSA 126.35, QED 0.33
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4cccc(S(C)(=O)=O)c4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: CZHFAPKIYABWLB-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 588.73, ALogP 4.04, HBA 8, HBD 2, PSA 142.61, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)C3CN(C)C3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: FXNLBCHONRPEBL-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 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 574.7, ALogP 3.74, HBA 8, HBD 1, PSA 98.74, QED 0.56
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3CO)cc2=O)CC1)c1ccccc1
InChIKey: GKPYJQXUPUMRHI-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 461.56, ALogP 2.95, HBA 6, HBD 2, PSA 95.66, QED 0.56
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3cccc(C(F)(F)F)c3)nc12
InChIKey: UZNVFBUXUSYKAC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.4, ALogP 4.43, HBA 5, HBD 2, PSA 76.72, QED 0.62
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(C4CC4)nc(C4CC4)n3)c2)COC1
InChIKey: QPSSITODRCNHCZ-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 430.51, ALogP 3.12, HBA 7, HBD 1, PSA 94.82, QED 0.62
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(CN4CCC(F)(F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: IXOONLXUOSJKMZ-HSZRJFAPSA-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 573.49, ALogP 5.81, HBA 5, HBD 0, PSA 54.26, QED 0.35
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2ccc(OCC(=O)NCC(=O)O)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: RPMLABAWUVIOEH-NAYUSWPISA-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 739.7, ALogP 2.62, HBA 9, HBD 5, PSA 213.02, QED 0.14
Compound (SMILES): O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2ccc3ccccc3c2)o1
InChIKey: YPMRIUYWCISSLH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 454.98, ALogP 4.73, HBA 4, HBD 0, PSA 53.76, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCSCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N
InChIKey: QFQLZEUIPINRSE-VQIWEWKSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 585.8, ALogP 7.58, HBA 9, HBD 2, PSA 125.38, QED 0.09
Compound (SMILES): O=C(NCc1nnco1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: PGLGJTUIBDEPBM-JOCQHMNTSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 426.4, ALogP 4.45, HBA 4, HBD 2, PSA 83.81, QED 0.49
Compound (SMILES): CCOC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1
InChIKey: WOZXHSFVBSKYHX-NTETXRHWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.58, ALogP 2.04, HBA 5, HBD 2, PSA 83.14, QED 0.65
Compound (SMILES): CC[C@@H]1Oc2cc(C)ccc2[C@H]1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: YWZNLTDRZBBUOK-SWLSCSKDSA-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 366.34, ALogP 3.34, HBA 3, HBD 2, PSA 71.19, QED 0.88
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCC(O)C3(C)C)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: AZTGRBCVJWBMJJ-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 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 508.67, ALogP 3.64, HBA 8, HBD 4, PSA 113.85, QED 0.45
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)c([N+](=O)[O-])c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: KTMPSBMDNMYFSG-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 isothermal titration calorimetry
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 655.69, ALogP 1.43, HBA 10, HBD 3, PSA 205.56, QED 0.23
Compound (SMILES): C=CCCCCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: FKVDTEYDWWBIAU-VQHVLOKHSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition constant at 10 nM using SNAPtide flp6 as substrate measured after 30 mins by FRET assay
Measurement: Ki = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.21, ALogP 4.58, HBA 2, HBD 1, PSA 40.54, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc(NCc3ccc(C(F)(F)F)cc3)c3cccn3n2)cc1
InChIKey: FADDRZHKVFIVRE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 548.59, ALogP 6.49, HBA 7, HBD 3, PSA 97.34, QED 0.15
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(NC(=O)CCCCCNC(=O)c4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)cc32)CC1
InChIKey: ABQPIRBGMTZPGC-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 900.05, ALogP 7.45, HBA 11, HBD 5, PSA 202.52, QED 0.05
Compound (SMILES): COC1CCCc2sc(Nc3cccc(CN4CCN(C(=O)C5CCCC5)CC4)c3C)nc21
InChIKey: IBHPNMQFVCWSCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.67, ALogP 5.05, HBA 6, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(Cl)cc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: IGYOTWUTTRVOGO-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.95, ALogP 3.48, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)O
InChIKey: FENRJBDATNNHAM-VXDOKXEWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as dissociation of G alphai1 from the G beta gamma subunit by BRET-based G protein dissociation assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 936.13, ALogP -3.61, HBA 13, HBD 14, PSA 395.48, QED 0.02
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccc(N)cc4)cc3F)n2)cc1
InChIKey: YIASPYZFFBIKRQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.42, ALogP 5.36, HBA 6, HBD 3, PSA 99.65, QED 0.38
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(Cl)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: OYHVSWHDLBNALW-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 555.35, ALogP 5.39, HBA 8, HBD 4, PSA 141.74, QED 0.26
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOC(=O)Cc2ccccc2)C(C)(C)C)cc1
InChIKey: BUZJFVUBUJBNKW-ZLWRCJDJSA-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 662.85, ALogP 4.57, HBA 8, HBD 3, PSA 137.93, QED 0.17
Compound (SMILES): FC1(F)CCc2c(csc2CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)C1
InChIKey: HIWZJSZPLJQSIA-WTQRLHSKSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 448.58, ALogP 4.65, HBA 5, HBD 1, PSA 43.38, QED 0.65
Compound (SMILES): Cc1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)ccc1C(N)=O
InChIKey: GOTKLXSYRKYLER-TXEJJXNPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 408.43, ALogP 3.33, HBA 6, HBD 4, PSA 118.95, QED 0.6
Compound (SMILES): Cc1cccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)n1
InChIKey: UEZKKJZVSAMTSH-IYARVYRRSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 479.52, ALogP 4.4, HBA 7, HBD 1, PSA 98.48, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)C[C@@H]2C)cc1
InChIKey: HXTGWBZLGKWDCL-INIZCTEOSA-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 = 223.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 475.55, ALogP 2.56, HBA 10, HBD 1, PSA 115.54, QED 0.45
Compound (SMILES): COc1cc(C)n(C)c(=O)c1CN1CCc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O
InChIKey: ARKSSIILHFSEEG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 476.36, ALogP 4.48, HBA 6, HBD 0, PSA 77.57, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)O
InChIKey: ORJULGUYGVWNJZ-NQGNDLBJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1252.24
Compound (SMILES): C=CCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: LSMBWWWRPMSLJN-GQCTYLIASA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition constant at 10 nM using SNAPtide flp6 as substrate measured after 30 mins by FRET assay
Measurement: Ki > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 272.13, ALogP 3.41, HBA 2, HBD 1, PSA 40.54, QED 0.39
Compound (SMILES): O=C(NC1(CO)CC1)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: JQMIGGNRKJNZBN-OKILXGFUSA-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 414.43, ALogP 4.39, HBA 2, HBD 3, PSA 65.12, QED 0.58
Compound (SMILES): CC(C)(Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1cncnc1
InChIKey: AJNRTFNIQNDYTE-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Enzyme Assay: The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 382.47, ALogP 2.26, HBA 7, HBD 1, PSA 93.13, QED 0.87
Compound (SMILES): Cc1cccc(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2cnc4c(c2)OCCO4)C3)c1
InChIKey: NLOQITCJXKHKEX-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.51, ALogP 1.04, HBA 7, HBD 1, PSA 109.27, QED 0.68
Compound (SMILES): CC.Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CC[C@@H](N(C)S(C)(=O)=O)C4)C3)[nH]c12
InChIKey: ZEEYGXFWNFDSKG-UNLWNTODSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.65
Compound (SMILES): CC(C)CC(NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)C(N)=O
InChIKey: OABOVUZFEVNLCZ-LEWLWEGZSA-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 457.5, ALogP 4.76, HBA 2, HBD 3, PSA 87.98, QED 0.48
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NC2CCOCC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: BGBUIPMKZCVIRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.57, ALogP 5.52, HBA 10, HBD 2, PSA 134.34, QED 0.3
Compound (SMILES): O=C(Nc1ccnc(N2CCC(F)(F)CC2)c1)c1ccc(S(=O)(=O)NCCO)cc1N1CCC2(CC1)CC2
InChIKey: BAYXXKHRZQYDHL-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 549.64, ALogP 3.22, HBA 7, HBD 3, PSA 114.87, QED 0.46
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IOVRUUDHEDPIPR-XKDADYKASA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at wild type CMKL1 (unknown origin) expressed in COS-7 cells assessed as increase in calcium flux measured for 40 sec by Fluo-2 AM dye based assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 976.1, ALogP -0.11, HBA 11, HBD 10, PSA 321.55, QED 0.04
Compound (SMILES): CC(C)CS(=O)(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: GLCCLDZJMJQVJU-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.43, ALogP 3.66, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CC(C)(F)CN1[C@H](CF)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIKey: COIALYHLVLQATA-FKCCRPNQSA-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 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 460.47, ALogP 5.58, HBA 2, HBD 2, PSA 56.33, QED 0.37
Compound (SMILES): C[C@H](C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: SYONIANMTRUMEL-ZDUSSCGKSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 452.9, ALogP 3.72, HBA 7, HBD 1, PSA 98.72, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)NCCNS(=O)(=O)c2ccc(-c3ccccc3Oc3ccc([N+](=O)[O-])cc3)s2)cc1
InChIKey: ZGFSCILCGHAYPT-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 568.63, ALogP 5.22, HBA 8, HBD 3, PSA 148.9, QED 0.13
Compound (SMILES): CC(=O)N1C[C@H](Cc2ccccc2)N(C(=O)c2ccccc2)C[C@@H]1Cc1ccccc1
InChIKey: LJBYDUQRBHJYHU-UIOOFZCWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.53, ALogP 4.21, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CCc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)[C@H](C)N1CCOCC1
InChIKey: LQWZPLSKUZGYJN-IRRNSTBUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using BTK peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 60 mins by flourescence based plate reader assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.6, ALogP 3.32, HBA 5, HBD 2, PSA 90.14, QED 0.61
Compound (SMILES): FC1CN(C2COC2)CCC1c1cc2nc(Nc3cnn(C4CC4)c3Cl)ncc2cc1Cl
InChIKey: MTGQYBPJAAZHQV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) preincubated with enzyme for 15 mins followed by fluorescein-labeled LRRKtide peptide substrate and ATP addition for 90 mins by TR-FRET assay
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 477.37, ALogP 4.74, HBA 7, HBD 1, PSA 68.1, QED 0.57
Compound (SMILES): CC1=C(C(=O)Nc2cccnc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: KALHOXUFIGYIJC-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.91, ALogP 4.9, HBA 7, HBD 3, PSA 104.44, QED 0.4
Compound (SMILES): CN(c1ncnc2[nH]c3cc(I)ccc3c12)C1CCCN(CCC#N)C1
InChIKey: NEHJYPHHCAASBM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 1382 nM (pChEMBL 5.860000133514404)
Descriptors: MW 460.32, ALogP 3.53, HBA 5, HBD 1, PSA 71.84, QED 0.6
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(C)(C)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: KWGONRZCFMMMQG-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 555.6, ALogP 4.12, HBA 7, HBD 0, PSA 72.72, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc(Cl)c1)NC(=O)c1cncnc1)C(=O)C(F)(F)F
InChIKey: VFGGQRCQDDIWIK-VXNXHJTFSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 604.03, ALogP 3.47, HBA 6, HBD 3, PSA 130.15, QED 0.29
Compound (SMILES): CN(C)c1nc(C(=O)NCC(C)(O)C(F)(F)F)c(N)cc1C(F)(F)F
InChIKey: BGTJSSDOCFJIJY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.29, ALogP 1.79, HBA 5, HBD 3, PSA 91.48, QED 0.7
Compound (SMILES): O=C(NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)NC1(CO)CC(F)(F)C1
InChIKey: IEPIDBYZIMYLIH-CTYIDZIISA-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 493.48, ALogP 5.21, HBA 2, HBD 4, PSA 77.15, QED 0.36
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(C(N)=O)C2)CN3)c1F
InChIKey: GZQHHAHIJAPECC-VXKWHMMOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.93, ALogP 3.16, HBA 5, HBD 3, PSA 114.34, QED 0.63
Compound (SMILES): CC(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
InChIKey: UYKLCEUVWIAMTI-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 514.69, ALogP 4.33, HBA 7, HBD 3, PSA 111.63, QED 0.46
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N[C@H]1C(=O)NC[C@H]1O
InChIKey: CNYZYDUBGMRAFP-YLJYHZDGSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.41, ALogP 1.88, HBA 3, HBD 4, PSA 94.22, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: ZXTMDWZARZFLQP-QKQNDHNRSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Modulator activity at human Nav1.1 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 3375.86
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(OCC(=O)O)n2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: BQSRTLXEDWLXNT-YGPDHOBYSA-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 693.08, ALogP 3.68, HBA 8, HBD 4, PSA 173.02, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4ccc(C#N)cc4)CC2)OCC3)cc1
InChIKey: DSMVYPIKQHUGDJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-25-hydroxycholesterol from His-Flag-tagged human RORgammat LBD (309 to 508 residues) expressed in Escherichia coli measured after 4 hrs by Microbeta counter based analysis
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 535.69, ALogP 4.02, HBA 7, HBD 1, PSA 99.5, QED 0.51
Compound (SMILES): Cc1nc(C)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc1C
InChIKey: NWWVHEWTQVPBQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 969.6 nM (pChEMBL 6.010000228881836)
Descriptors: MW 348.43, ALogP 1.02, HBA 5, HBD 2, PSA 115.04, QED 0.84
Compound (SMILES): Cc1cnc(Nc2cnn(C(C)C)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: VWVGWTHNNFDQDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.47, ALogP 2.41, HBA 7, HBD 2, PSA 87.97, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(C2CC2)n1
InChIKey: LANLFVLKIKLXBK-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 485.61, ALogP 3.03, HBA 7, HBD 3, PSA 124.52, QED 0.52