lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CCC3)CC2)cc1S(=O)(=O)C1CCCC1
InChIKey: DHHGJCKQVLORFB-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 554.76, ALogP 5.31, HBA 7, HBD 3, PSA 111.63, QED 0.41
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1ccc(F)cc1
InChIKey: XLWVZLDIIACIBK-JTSJOTPCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 546.64, ALogP 4.24, HBA 6, HBD 1, PSA 87.9, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)COc2ccc3cc(/C=C4/SC(=O)NC4=O)ccc3c2)cc1
InChIKey: CJGFPWJALLMAFT-RGVLZGJSSA-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 434.47, ALogP 4.19, HBA 6, HBD 2, PSA 93.73, QED 0.57
Compound (SMILES): C[C@@H]1Cn2cnc(C(=O)N[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1ccc(F)c(F)c1
InChIKey: OYDRJZKKQDYCNI-NXEZZACHSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 431.37, ALogP 3.28, HBA 4, HBD 2, PSA 79.26, QED 0.73
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: YAUDNDMMZZHVFI-REHFDBIXSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 2230.67
Compound (SMILES): CO[C@H](C(=O)Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccccc1
InChIKey: LTUUDHLALQIKIJ-KRWDZBQOSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 564.45, ALogP 3.74, HBA 8, HBD 6, PSA 191.2, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QAGNUMXOEHBAMX-GAQBOOIPSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to His6-tagged CypA (unknown origin) expressed in Escherichia coli BL21 (DE3) incubation at 1 hr by multimode plate reader
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1301.65
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(=O)NCCOCCOCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: DYVYFXANYPFJHA-QXWTZTBTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-conjugated JQ1 from wildtype BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21-DE3 rosetta cells incubated for 15 mins by competitive fluorescence polarization assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 855.3, ALogP 2.51, HBA 14, HBD 3, PSA 221.74, QED 0.1
Compound (SMILES): COc1nc(C(=O)Nc2cc([C@H](C)Sc3nncn3C)ccn2)ccc1Cl
InChIKey: BCMVFSZLNYZQDT-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 404.88, ALogP 3.37, HBA 8, HBD 1, PSA 94.82, QED 0.63
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccccc1[N+](=O)[O-])[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: AHLZTODDWYJSII-UDSSINMLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.45, ALogP 3.18, HBA 8, HBD 0, PSA 100.37, QED 0.3
Compound (SMILES): COc1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)ccc1C(N)=O
InChIKey: TYWBRXBULSRDSV-PHIMTYICSA-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 = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.43, ALogP 3.03, HBA 7, HBD 4, PSA 128.18, QED 0.56
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3ccccc3)c(Cl)cc2=O)CC1)c1ccccc1
InChIKey: NAISSCKFZSXFRS-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 464.99, ALogP 4.72, HBA 4, HBD 1, PSA 62.54, QED 0.57
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CCN6CCC[C@H]6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: VASGFORVIPTHKO-NRFANRHFSA-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 552.6, ALogP 3.79, HBA 7, HBD 0, PSA 66.73, QED 0.48
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(N2CCOCC2)nc1N1CCC2(CCC2)CC1
InChIKey: UAJXNDHGNWDTAQ-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 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 538.71, ALogP 4.66, HBA 7, HBD 1, PSA 91.84, QED 0.57
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)C3(c4cccs4)CC3)CC2)c(=O)cc1-c1ccccc1
InChIKey: SGPKCVIQPWQXJB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 533.69, ALogP 4.14, HBA 6, HBD 1, PSA 82.85, QED 0.49
Compound (SMILES): CC1=C(C(=O)Nc2ccc(-n3cncn3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: RODZMWXFGSVOHF-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 = 24320 nM (pChEMBL 4.610000133514404)
Descriptors: MW 524.97, ALogP 5.09, HBA 9, HBD 3, PSA 122.26, QED 0.29
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C4CNC4)cc32)CC1.Cl
InChIKey: MVYRVTUBXBEXQX-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 553.75, ALogP 3.15, HBA 6, HBD 3, PSA 109.46, QED 0.37
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc3ccc(F)cc3c2=O)C2(CCCC2)C1
InChIKey: JDRIMSFMJRXEOF-HFLPEKOISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 483.63, ALogP 4.67, HBA 5, HBD 1, PSA 75.43, QED 0.67
Compound (SMILES): COc1cc(-c2nc(SCc3cccc(C)c3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIKey: DHPMOZSRLIZVTN-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 11.07 nM (pChEMBL 7.960000038146973)
Descriptors: MW 521.63, ALogP 4.32, HBA 12, HBD 0, PSA 120.86, QED 0.18
Compound (SMILES): COc1ccc(Cn2ccc3cnc(Nc4cnn(CCCCCCC(=O)NO)c4)nc32)cc1
InChIKey: YAQJHARHGDVDJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 463.54, ALogP 3.88, HBA 9, HBD 3, PSA 119.12, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: ZQLGGLFMKUJFKW-MEROQGEASA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 747.9, ALogP 0.96, HBA 10, HBD 5, PSA 219.74, QED 0.22
Compound (SMILES): CCNc1ccc2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: PKSNNHCANUUEIO-QHCPKHFHSA-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 481.56, ALogP 4.81, HBA 9, HBD 2, PSA 113, QED 0.34
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: KPJWNNCZUKQAOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 475.55, ALogP 6.48, HBA 3, HBD 2, PSA 74.43, QED 0.28
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2CC(F)(F)C2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: SFDZZHXFJYGCAG-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 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 476.55, ALogP 3.79, HBA 5, HBD 2, PSA 91.4, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc2ccccc2c1
InChIKey: BUXDJJICYXLCEH-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 = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 322.37, ALogP 4.42, HBA 4, HBD 1, PSA 75.59, QED 0.59
Compound (SMILES): Nc1ncnc2c1ccn2-c1cncc(COc2ccc3c(=O)cc[nH]c3c2)c1
InChIKey: XQAGSJXQVMFHOW-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 384.4, ALogP 2.82, HBA 7, HBD 2, PSA 111.71, QED 0.49
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIKey: YKHDDBRKQAIROO-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 529.46, ALogP 4.99, HBA 5, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3ccnn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIKey: VMVNLRRSCQKIMO-NSYGIPOTSA-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 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 593.04, ALogP 5.69, HBA 8, HBD 1, PSA 110.83, QED 0.33
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC(C)(F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: IAGGHDWYFUJUNG-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 529.54, ALogP 4.05, HBA 6, HBD 0, PSA 63.49, QED 0.45
Compound (SMILES): COc1cc(/C=C2/C(=O)N3C[C@H](Cc4ccccc4)N(C(C)=O)C[C@@H]3[C@H]2c2cc(OC)c3c(c2)OCO3)ccc1O
InChIKey: VTNKDZGWTGSJSS-QJRJHIKYSA-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 556.62, ALogP 3.99, HBA 7, HBD 1, PSA 97.77, QED 0.46
Compound (SMILES): COc1cc([C@H]2c3cnccc3C(=O)N3C[C@@H](C(=O)c4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: QAQIXWAAUHTHBA-SLSDLSHTSA-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 499.52, ALogP 2.89, HBA 7, HBD 0, PSA 98.27, QED 0.51
Compound (SMILES): CC1=C(C(=O)Nc2nncs2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: DDMXDSYMVGCPIA-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 465.93, ALogP 4.36, HBA 9, HBD 3, PSA 117.33, QED 0.41
Compound (SMILES): N#Cc1cc(F)c2[nH]c(-c3ccc(F)cc3)c(CCC(=O)N[C@H]3CCNC3=O)c2c1
InChIKey: MMULHZUGSIJOPV-SFHVURJKSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.41, ALogP 2.92, HBA 3, HBD 3, PSA 97.78, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(C)(C)F
InChIKey: FYFYLHAEUGEQBR-OCFXUSKDSA-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 = 130.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 454.52, ALogP 5.5, HBA 3, HBD 2, PSA 65.56, QED 0.48
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccccc3F)nc12
InChIKey: FJHDBDGYSRTIQC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 325.39, ALogP 3.55, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2ncc3c(N)n[nH]c3n2)cc1
InChIKey: VYIKAHZTFTUSJO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 30 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.86, ALogP 2.93, HBA 7, HBD 3, PSA 150.44, QED 0.45
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4c(C)cc5c(N)ncnc54)c3)cc2n1
InChIKey: YFQJNQIMROBVAZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.47, ALogP 3.88, HBA 8, HBD 2, PSA 103.77, QED 0.45
Compound (SMILES): CCc1cc(NC)c2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: RFYYSEPOCTXMJJ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.59, ALogP 4.53, HBA 10, HBD 2, PSA 121.59, QED 0.32
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3c(F)cccc3o2)N1
InChIKey: OMHCNOUDQQYMDI-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 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 520.91, ALogP 4.74, HBA 8, HBD 4, PSA 141.74, QED 0.3
Compound (SMILES): Cc1c(Nc2nc3ccccc3s2)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
InChIKey: IEMKKJCNFFIONU-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 565.97, ALogP 7.5, HBA 5, HBD 1, PSA 54.46, QED 0.31
Compound (SMILES): Cc1nc(N2C[C@H](c3ccccc3)C[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: UHXRNJXGMFGBBP-MOPGFXCFSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 398.51, ALogP 4.65, HBA 4, HBD 2, PSA 65.04, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CN(C)C2=O
InChIKey: KCWHNDHVHSGMOL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 525.53, ALogP 5.34, HBA 5, HBD 1, PSA 80.76, QED 0.5
Compound (SMILES): CC(C)Nc1c(C(=O)NC[C@@H](F)C(C)(C)O)cnc2c1[nH]c1cc(C#N)ccc12
InChIKey: UPDMXDYDXZHUJW-MRXNPFEDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL- IPTSPITTTYFFFKKK peptide as substrate in presence of ATP incubated for 60 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.45, ALogP 3.25, HBA 5, HBD 4, PSA 113.83, QED 0.51
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1Cl
InChIKey: PUXCFUQZYKFDBS-YJBOKZPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells preincubated for 15 min followed by addition of p-tyramine and measured after 60 min by Luminex assay
Measurement: IC50 = 5176 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.82, ALogP 3.46, HBA 3, HBD 1, PSA 55.56, QED 0.83
Compound (SMILES): COc1cc(C(=O)Nc2ccc(F)c([C@]3(CF)CC[C@@](C)(S(C)(=O)=O)C(N)=N3)c2)ncn1
InChIKey: XXQXCRMADCRFEB-WOJBJXKFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 467.5, ALogP 2, HBA 8, HBD 2, PSA 136.63, QED 0.66
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N3CCCCC3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIKey: GISVSZPKNJCVCN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 655.82, ALogP 5.7, HBA 7, HBD 3, PSA 120.08, QED 0.17
Compound (SMILES): O=C(NC(CO)CO)N[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: IRZMTIDFCKTCHY-NNUKFRKNSA-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 433.43, ALogP 3.15, HBA 3, HBD 5, PSA 97.38, QED 0.41
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: SOVSUZGCOSBSLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 592.83, ALogP 7.2, HBA 5, HBD 1, PSA 51.81, QED 0.13
Compound (SMILES): O=C(O)c1c(F)ccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: UXJLSAVVQKZRIH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.3, ALogP 2.24, HBA 6, HBD 2, PSA 109.73, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(Nc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nn3cccc23)n[nH]1
InChIKey: JNPXVLMFYCEEBU-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 512.64, ALogP 5.62, HBA 8, HBD 4, PSA 126.02, QED 0.16
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2cc(C(N)=O)ccc2F)CC1
InChIKey: IGELZJRBPKTTIW-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 317.37, ALogP 1.59, HBA 4, HBD 2, PSA 78.25, QED 0.9
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)n2nc(C(F)(F)F)cc2n1
InChIKey: BZUGLMIYUBAPSI-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 471.44, ALogP 2.95, HBA 8, HBD 1, PSA 99.23, QED 0.48
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCC[C@H](O)C1
InChIKey: WNHZJISAECMTTK-MPGHIAIKSA-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 428.45, ALogP 4.73, HBA 2, HBD 2, PSA 56.33, QED 0.63
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc([C@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ADJINURAZZCEQD-JOCHJYFZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.53, ALogP 4.42, HBA 9, HBD 2, PSA 113, QED 0.38
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(Cl)c5c(N)ncnc54)n3)cc2n1
InChIKey: MTBHNQOOMATRPD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.88, ALogP 3.62, HBA 9, HBD 2, PSA 116.66, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc([C@@](O)(CO)C(F)(F)F)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: BERIQXZPICWUTQ-NSYGIPOTSA-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 = 115.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 535.57, ALogP 3.08, HBA 8, HBD 3, PSA 111.05, QED 0.52
Compound (SMILES): CC(Cl)C(=O)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2ccccc2)o1
InChIKey: BCNNKAYHMDHEOQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.95, ALogP 3.97, HBA 4, HBD 0, PSA 53.76, QED 0.7
Compound (SMILES): Cn1c(NCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2F)cc1=O
InChIKey: PXFRQLCGNGJYBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.51, ALogP 3.93, HBA 7, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): CCc1cc(N2CCOCC2)c2ccc(OCc3cncc(-n4cc([C@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: JNWGFDMDUSPFOQ-MUUNZHRXSA-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 551.65, ALogP 4.78, HBA 10, HBD 1, PSA 113.44, QED 0.31
Compound (SMILES): CN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](CO)CC3CCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: SURQKOABNLFGKI-YUDQIZAISA-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 523.67, ALogP 3.01, HBA 6, HBD 2, PSA 103.08, QED 0.55
Compound (SMILES): O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1
InChIKey: FUUPMGPVTVZOGW-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.28, ALogP 4.91, HBA 4, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): COc1nc2c(c(-c3ccccc3)c1C#N)Cc1ccccc1-2
InChIKey: CBIJDDDGNJMHCT-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 298.35, ALogP 4.2, HBA 3, HBD 0, PSA 45.91, QED 0.56
Compound (SMILES): CCCc1cc(C(=O)NC2c3ccc(Cl)cc3Oc3cc(Cl)ccc32)c(=O)[nH]c1C(F)(F)F
InChIKey: GMUWQUCGRTZMDQ-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 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 497.3, ALogP 6.28, HBA 3, HBD 2, PSA 71.19, QED 0.45
Compound (SMILES): CCNc1ccc2ccc(CCc3cncc(-n4cc([C@H]5CCCO5)c5c(N)ncnc54)n3)cc2n1
InChIKey: KVAQCRKQFQBEIS-JOCHJYFZSA-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 480.58, ALogP 4.41, HBA 9, HBD 2, PSA 116.66, QED 0.35
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)[C@H](c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: KQMMSBOCVHJRSA-QFIPXVFZSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 534.94, ALogP 5.05, HBA 8, HBD 4, PSA 141.74, QED 0.28
Compound (SMILES): NC(=O)CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: MNPHWKJWQVGTPI-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 358.36, ALogP 4.62, HBA 1, HBD 2, PSA 58.88, QED 0.7
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CC(n2cccn2)C1
InChIKey: AHRHYWUITMXOBS-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 450.46, ALogP 5.03, HBA 3, HBD 1, PSA 53.92, QED 0.47
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C
InChIKey: WZLWNTDFFZBDCR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 co-complexed with MEP50 in absence of MTA using biotin labelled histone H4 peptide (1 to15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 269.31, ALogP 1.09, HBA 5, HBD 2, PSA 89.59, QED 0.73
Compound (SMILES): COC(=O)c1cccc(-c2cnc3[nH]cc(-c4cncnc4)c3c2)c1
InChIKey: OEYYTWZEEGCSJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human NEK1 using myelin basic protein as substrate assessed as residual activity in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay relative to control
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 330.35, ALogP 3.47, HBA 5, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): CCC(=O)Nc1cc(Nc2ncc(Cl)c(N3CCc4sccc4C3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: UFILBQITWGTWAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 544.13, ALogP 4.85, HBA 9, HBD 2, PSA 85.86, QED 0.38
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(Cl)c3)nn2)[C@H]1O
InChIKey: ZHXCSAXWILXMNH-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 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 669.08, ALogP 2.64, HBA 13, HBD 3, PSA 149.8, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(CNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: JIRZYWXRTLCARF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.29, ALogP 1.98, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccnc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: JAQZEEJJMVEBNJ-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 418.5, ALogP 2.22, HBA 5, HBD 1, PSA 82.61, QED 0.77
Compound (SMILES): OC1CCN(Cc2cc(Cl)c(OCc3cccc(-c4ccccc4)c3Br)cc2OCc2ccc3nonc3c2)CC1
InChIKey: PEGLMJBMBYKKHI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 1054.5 nM (pChEMBL 5.980000019073486)
Descriptors: MW 634.96, ALogP 7.42, HBA 7, HBD 1, PSA 80.85, QED 0.18
Compound (SMILES): O=C(CCCc1ccc(I)cc1)NCCCC[C@@H](NC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)O
InChIKey: JEOCDMQSNMITJA-SSEXGKCCSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant using N-alpha-(6-FAM)-N-epsilon-(4-Iodophenylbutanoyl)-D-lysine as substrate and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 776.58, ALogP 6.07, HBA 7, HBD 5, PSA 183.24, QED 0.05
Compound (SMILES): CC1=C(c2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CCO1
InChIKey: NOENFVKQZHPQKF-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 510.52, ALogP 4.66, HBA 6, HBD 0, PSA 69.48, QED 0.5
Compound (SMILES): COc1ccc(CN(C(=O)CSC(=S)N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: GDBUMYUJEKZWFH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by amplex red based fluorescence microplate reader analysis
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 621.78, ALogP 4.53, HBA 10, HBD 1, PSA 110.24, QED 0.4
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIKey: ZXRHVPQEUUVSBF-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 438.4, ALogP 1.88, HBA 9, HBD 2, PSA 144.1, QED 0.62
Compound (SMILES): O=C(NCc1csc(/C(=N/O)Nc2cccc(Br)c2)c1)Nc1ccc(C(F)(F)F)cc1
InChIKey: YYPLRDORLSYDLT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 161.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 513.34, ALogP 6.1, HBA 4, HBD 4, PSA 85.75, QED 0.14
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@]3(Cc4nncn4C)CCOC3)c2)nc(C2CC2)n1
InChIKey: CMRYZSYVBJQHPB-QHCPKHFHSA-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 418.5, ALogP 2.94, HBA 7, HBD 1, PSA 94.82, QED 0.66
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC(C)(O)CC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIKey: BJSVHMWOSWSLPB-YFTHYISFSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 710.96, ALogP 5.22, HBA 8, HBD 2, PSA 102.42, QED 0.33
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(N3C(=O)OCC3(C)C)nc2N2CCC3(CC2)CC3)n1
InChIKey: LFQTVDWVLQNBRB-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 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 557.68, ALogP 3.32, HBA 9, HBD 2, PSA 146.72, QED 0.55
Compound (SMILES): COc1cc(-c2ccc(C(=O)O)cn2)cc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(C)(C)F
InChIKey: NPVMNYJNYPMGHJ-CHAGWJKLSA-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 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 505.57, ALogP 6.16, HBA 4, HBD 2, PSA 78.45, QED 0.33
Compound (SMILES): CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)C(=O)C[C@@H](Cc3ccc(NC(=O)[C@H](Cc4ccccc4Cl)NC(C)=O)cc3)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
InChIKey: DZSLHHNKTHQXBQ-QJTUDHFXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1087.79
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(N)c2)c1
InChIKey: VYNRGDGJNXXBHU-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 353.45, ALogP 3.5, HBA 6, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): CC#CC(=O)Nc1cccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)c1
InChIKey: XCLDOUBHTACKMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) preincubated for 60 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by IMAP-FP assay
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.51, ALogP 2.47, HBA 5, HBD 4, PSA 111.8, QED 0.47
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3cccc(F)c3)n2)c1
InChIKey: DJZKPRJFGZDXFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 524.6, ALogP 4.06, HBA 9, HBD 2, PSA 110.51, QED 0.28
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(F)(F)F)on4)ccc32)c1C
InChIKey: DPWNHXUIUNHVJS-PDGQHHTCSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 573.58, ALogP 4.85, HBA 6, HBD 5, PSA 144.39, QED 0.23
Compound (SMILES): CCOC(=O)[C@H](OCc1cnnn1[C@@H](Cc1ccc(O)cc1)C(=O)OC)[C@@H](OCc1cnnn1[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(=O)OCC
InChIKey: AFLRFJGTNJILSU-VZNYXHRGSA-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 724.72, ALogP 1.79, HBA 18, HBD 2, PSA 225.54, QED 0.1
Compound (SMILES): NC(=O)C1(NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CC1
InChIKey: DEGZQIPGBAFNIJ-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 427.43, ALogP 3.88, HBA 2, HBD 3, PSA 87.98, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@@H]3CCOC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: IJIWCWUBCGMBAY-OAQYLSRUSA-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 590.7, ALogP 4.18, HBA 8, HBD 2, PSA 116.76, QED 0.49
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C)c5ncccc45)n3)nc2)CC1
InChIKey: GMUOLFXLMDSJBA-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 446.53, ALogP 3.45, HBA 8, HBD 1, PSA 75, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: LPIONRSZYKYFCB-FYYOVZQQSA-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 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 689.77, ALogP -0.56, HBA 10, HBD 5, PSA 219.74, QED 0.23
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N3CC4CC4C3)ncnc12
InChIKey: DNTKWFIJQAERSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 296.4, ALogP 3.31, HBA 5, HBD 0, PSA 41.91, QED 0.69
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2cc(Cl)ccc2OC1O)OCc1ccccc1
InChIKey: GLCVZDWKTBUIEE-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 480.95, ALogP 3.62, HBA 5, HBD 3, PSA 96.89, QED 0.48
Compound (SMILES): COC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: BHXHRXYVHKOTHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human NEK1 using myelin basic protein as substrate assessed as residual activity in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay relative to control
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.36, ALogP 4.08, HBA 4, HBD 1, PSA 67.87, QED 0.58