lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1nc2ccccc2[nH]1
InChIKey: OEMYSYRSXXBQJH-QVWWMRLHSA-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 568.68, ALogP 3.98, HBA 7, HBD 2, PSA 116.58, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccc(NC(=O)CCCCCCNC(=O)CC56CC7CC(CC(C7)C5)C6)cc4)nc(C)c3c2C)cc1
InChIKey: UJTZCEIPVNLSLB-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay
Measurement: Ki = 146.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 762.01, ALogP 7.26, HBA 8, HBD 3, PSA 140.01, QED 0.09
Compound (SMILES): CCN1CCCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3[nH]nc(C)c23)C1
InChIKey: WAMFAYLRGUNDRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 545.04, ALogP 4.78, HBA 7, HBD 2, PSA 113.1, QED 0.34
Compound (SMILES): Cc1ccc2c(CN3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)c[nH]c2c1
InChIKey: SAPFFLAWNMHYCV-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 470.57, ALogP 3.62, HBA 4, HBD 2, PSA 85.51, QED 0.57
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1cc(Cl)cc(OC2CC2)c1C#N
InChIKey: CNMMZTWHDXVNBY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.9, ALogP 3.52, HBA 7, HBD 2, PSA 122.61, QED 0.48
Compound (SMILES): O=C(O)Cc1csc2c(Cl)c(O[C@H]3CCc4nc(C(F)(F)F)ccc43)cc(Cl)c12
InChIKey: ZXMIRKOKMBTOOV-LBPRGKRZSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 462.28, ALogP 6.32, HBA 4, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): O=C1c2ccnc(-c3ccccc3)c2CN1c1ccccc1
InChIKey: ZWNPTLUMTGOKDO-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 3.91, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3cccc(F)c3F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: DIAILOIBGRQFGA-SUYBVONHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 563.65, ALogP 3.95, HBA 6, HBD 2, PSA 90.7, QED 0.5
Compound (SMILES): CCc1cc(NCCOC)c2ncc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: BPSBFNGMXLOWBT-UHFFFAOYSA-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 548.66, ALogP 4.15, HBA 11, HBD 2, PSA 134.48, QED 0.24
Compound (SMILES): Cc1c(C(=O)NCCCc2ccccc2/N=N/c2ccccc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: UJOISIRZWRDCQB-JEIPZWNWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 509.65, ALogP 6.8, HBA 6, HBD 2, PSA 91.87, QED 0.15
Compound (SMILES): Cc1nc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3CO)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIKey: QTEIOTHWOLEZKV-DTLKIFBZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic substrate measured by microplate reader analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 613, ALogP 4.51, HBA 9, HBD 2, PSA 139.02, QED 0.3
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2cccc(F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: YAAXULQXDYCYMR-QIMADWELSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.59, ALogP 4.35, HBA 6, HBD 3, PSA 113.24, QED 0.41
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2n1)c1cc(=O)n2ccccc2n1
InChIKey: HSUMIFOMDGDEEI-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.49, ALogP 2.39, HBA 6, HBD 3, PSA 104.18, QED 0.43
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(/N=N\c3ccccc3)cc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: OGGPATNDQAXUGV-KARKAFJISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 495.63, ALogP 6.41, HBA 6, HBD 2, PSA 91.87, QED 0.18
Compound (SMILES): O=C(O)Cc1csc2cc(O[C@@H]3CCc4ncccc43)cc(Cl)c12
InChIKey: SEQWWMWMLLFKLT-OAHLLOKOSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.83, ALogP 4.64, HBA 4, HBD 1, PSA 59.42, QED 0.74
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccnc1
InChIKey: FZUDOEQNHSMNGI-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 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 273.3, ALogP 2.66, HBA 5, HBD 1, PSA 88.48, QED 0.77
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2cc(F)cc(F)c12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: DAJOBEPPPQVRQO-UZLBHIALSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 399.4, ALogP 2.02, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCC(F)CC1
InChIKey: ZNCLNNXXAFHVNR-LLVKDONJSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.44, ALogP 2, HBA 6, HBD 2, PSA 95.91, QED 0.85
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)NCC(C)(C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: PVZPYSBVBBZZNE-UMSFTDKQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 662.79, ALogP 6.84, HBA 8, HBD 2, PSA 137.96, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1)C(F)(F)F
InChIKey: NAFXJDLVILIGDU-SECBINFHSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.32, ALogP 2.97, HBA 4, HBD 2, PSA 86.92, QED 0.8
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(Br)cc2)C(=O)O)cc1
InChIKey: NSYIEIJLVKKLQP-FQEVSTJZSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 516.4, ALogP 4.88, HBA 4, HBD 3, PSA 144.26, QED 0.15
Compound (SMILES): Cc1cc(-c2cc(F)nc(F)c2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: KJGOCFCUOBEGAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 428.45, ALogP 5.79, HBA 6, HBD 2, PSA 86.52, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC[C@H](C#N)C2)n1
InChIKey: DRCZHFCCABHTRV-HXUWFJFHSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 553.69, ALogP 2.89, HBA 9, HBD 3, PSA 151.55, QED 0.45
Compound (SMILES): COc1cccc(-c2cccc(COc3cc(OCc4ccc5nonc5c4)c(CN[C@H](CO)C(=O)O)cc3Cl)c2Br)c1
InChIKey: HGAJDFJGBHCLSW-HHHXNRCGSA-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 668.93, ALogP 6.01, HBA 9, HBD 3, PSA 136.17, QED 0.14
Compound (SMILES): Cn1c(Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: MEOVQXFUGXEJHO-SFHVURJKSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of C-terminal His-tagged human MTHFD2 (36 to 350 residues) expressed in insect cells using tetrahydrofolate as substrate preincubated for 10 min in presence of NAD+ followed by addition of substrate and further incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.53, ALogP 1.27, HBA 10, HBD 4, PSA 177.55, QED 0.23
Compound (SMILES): NCc1cccc(NC(=O)CCS)c1
InChIKey: DLLPVQRQXNHQIA-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 210.3, ALogP 1.4, HBA 3, HBD 3, PSA 55.12, QED 0.66
Compound (SMILES): COc1cccc(CCNC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: IEWSSZVXRKSODH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 304.78, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): COc1ccccc1-c1ncc(C(=O)NCCCCCCC(=O)NO)s1
InChIKey: DTPLXGVOTRFBKX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 377.47, ALogP 3, HBA 6, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): CCNc1cc(C(C)Sc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: ZSEVEUCBWUVMDH-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.5, ALogP 4.67, HBA 7, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2cnc(NC(=O)N3CCCc4ccc(C=O)nc43)cc2OC(C)C)c1
InChIKey: LZWABVNOEPDQCX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 4.75, HBA 7, HBD 1, PSA 102.88, QED 0.49
Compound (SMILES): Cc1ncc2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: CBECJEBESMQTDO-UHFFFAOYSA-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 223.28, ALogP 3.3, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCCC3)ccc1C2=O
InChIKey: FDGXVDUYFWJNRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 414.51, ALogP 4.19, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H]2C(=O)NC[C@H]2O)cc1
InChIKey: LPVIQAJHCAJYSI-NQIIRXRSSA-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 388.43, ALogP 1.61, HBA 4, HBD 4, PSA 118.01, QED 0.53
Compound (SMILES): COC1CN(Cc2ccc(NC(=O)c3cccc(-c4ccccc4)c3Cl)nc2)C1
InChIKey: RBAABJXLGVFYPM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.9, ALogP 4.48, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)N[C@@H]1CCNC1=O
InChIKey: BCRVYMZHGWEYSF-JWIMFUQQSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.45, ALogP 4.14, HBA 2, HBD 3, PSA 73.99, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1/C=C/c1ccc(F)cc1)c1cccnn1
InChIKey: ZUXJPEKFHSAUDR-JXMROGBWSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 319.34, ALogP 4.04, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CN(C)C(=O)C1CCN(c2cnccc2-n2cc(C(F)(F)F)cn2)CC1
InChIKey: VLYBCNJDTCDXAV-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CH24H expressing human 293-F cells for 15 minutes using [14C] cholesterol as substrate and measured after 5 hrs by trypan blue staining based thin-layer chromatography
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 367.38, ALogP 2.59, HBA 5, HBD 0, PSA 54.26, QED 0.84
Compound (SMILES): CN1CCN(C2(CNC(=O)C(C)(c3ccccc3)c3ccccc3)CCCCC2)CC1
InChIKey: RJCRLPBABAXZQO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 419.61, ALogP 4.06, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): COc1cc(/C=C2/C(=O)N3C[C@H](Cc4cc(OC)c5c(c4)OCO5)N(C(C)=O)C[C@@H]3[C@H]2c2cc(OC)c3c(c2)OCO3)ccc1O
InChIKey: SGIIYQJPAYJJDV-PALQICBKSA-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 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 630.65, ALogP 3.73, HBA 10, HBD 1, PSA 125.46, QED 0.39
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCCCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: DVINDBSYTOWDPI-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 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 443.55, ALogP 3.78, HBA 5, HBD 3, PSA 91.29, QED 0.41
Compound (SMILES): CC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: JYJTZUGIUWJJIK-WOZUAGRISA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.56, ALogP 2.66, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccsc2)[nH]c2ccccc12
InChIKey: NCOQFHIDDWOEMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 348.43, ALogP 5.31, HBA 3, HBD 1, PSA 58.93, QED 0.39
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(F)cc(Cl)c1
InChIKey: LEOPPQZNCPDZGL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522, ALogP 2.4, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CNc1nc(=O)[nH]c2cc(Cl)ccc12
InChIKey: HOCZQUJOOIAZJA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 209.64, ALogP 1.62, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cccnc1
InChIKey: FDWQXFVMGXGNFN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.51, ALogP 3.13, HBA 7, HBD 2, PSA 109.34, QED 0.33
Compound (SMILES): CC(C)Oc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: WPVMRSYQBBXPNK-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 496.59, ALogP 3.54, HBA 8, HBD 2, PSA 136.06, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: CPYRNXJVNKJULS-FWGIIJIJSA-N
Target: Prolactin-releasing peptide (SINGLE PROTEIN), Homo sapiens
UniProt: P81277
Assay: Displacement of [3H]-PrRP-20 from human PrRP receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 2272.61
Compound (SMILES): Cl.O=C(Cc1cccs1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ODDZNDGYIOSEQS-NYOJXWEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: LJEHTDOHASQJCJ-UFYCRDLUSA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 607.96, ALogP 3.05, HBA 6, HBD 4, PSA 133.83, QED 0.27
Compound (SMILES): CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1c[nH]cn1
InChIKey: NYFIMYJVLJJHOI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity preincubated with NADPH regenerating system for 10 mins followed by substrate addition incubated for 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 292.34, ALogP 3.8, HBA 3, HBD 3, PSA 69.14, QED 0.69
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)OC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIKey: IHONPHNMMRLHGK-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 540.86, ALogP 5.73, HBA 6, HBD 1, PSA 90.29, QED 0.43
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc2ccccc2n1
InChIKey: HPLYGXMZPPJTII-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.39, ALogP 2.86, HBA 8, HBD 2, PSA 124.75, QED 0.49
Compound (SMILES): O=C(CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12)NCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: YUNXARYSBTUJHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST fusion tagged human BTK expressed in baculovirus expression system using FAM-P2 peptide solution as substrate incubated for 10 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 1931.5 nM (pChEMBL 5.710000038146973)
Descriptors: MW 853.29, ALogP 3.73, HBA 14, HBD 5, PSA 232.27, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BVKCIDZQKLTNIQ-KCMJHYQFSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 428.55 nM (pChEMBL 6.369999885559082)
Descriptors: MW 957.19, ALogP -0.76, HBA 11, HBD 12, PSA 349.23, QED 0.03
Compound (SMILES): Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCCCC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: WBEKATYRYKSDKR-DEOSSOPVSA-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 543.57, ALogP 4.96, HBA 6, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCNc5cccc(C6CCC(=O)NC6=O)c5)cc4)nc4[nH]ccc34)cn2)C1
InChIKey: YMDKCHNRIDZCIK-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 763.88, ALogP 3.98, HBA 12, HBD 5, PSA 219.89, QED 0.08
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC3(COC3)C2)n1
InChIKey: UFHGWUMHNUMHBO-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 542.66, ALogP 1.99, HBA 9, HBD 3, PSA 136.99, QED 0.46
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)NC)cn3)cc(OC(C)C)c2)n1)OCC
InChIKey: YAIFBYWHWYIIPX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 546.52, ALogP 4.09, HBA 11, HBD 2, PSA 155.79, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CN(CCO)C2=O
InChIKey: GDDJXKDERJFSQZ-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 555.55, ALogP 4.7, HBA 6, HBD 2, PSA 100.99, QED 0.47
Compound (SMILES): CO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: BDUMPWXYBZWXTO-OIRVYTLQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.39, ALogP -2.48, HBA 8, HBD 5, PSA 168.41, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VHLJWVFPJIFJQX-CUZNLEPHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1524.75
Compound (SMILES): CC(C)c1ccc(OC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1
InChIKey: OLRDMRXCXBJGDL-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.41, ALogP 2.79, HBA 6, HBD 0, PSA 82.35, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)/C=C/c1ccccc1Cl)C(=O)OC
InChIKey: DRVUORZNVQVDES-PEQFHUMCSA-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 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 309.79, ALogP 3.06, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCN(C)c1nc(=O)[nH]c2cc(Cl)ccc12
InChIKey: XTWKICAJPTYOCY-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 237.69, ALogP 2.03, HBA 3, HBD 1, PSA 48.99, QED 0.87
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cccc4ccccc34)cc2=O)CC1)c1ccccc1
InChIKey: LBVFKHUXJFQPRG-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.6, ALogP 4.61, HBA 5, HBD 1, PSA 75.43, QED 0.44
Compound (SMILES): NC(=O)CNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: KEOFIOMENVMPNF-HAQNSBGRSA-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 401.39, ALogP 3.35, HBA 2, HBD 3, PSA 87.98, QED 0.61
Compound (SMILES): C[C@H](Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1cncnc1
InChIKey: AKJYUFUVCGMGEN-AWEZNQCLSA-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 = 0.677 nM (pChEMBL 9.170000076293945)
Descriptors: MW 368.44, ALogP 2.08, HBA 7, HBD 1, PSA 93.13, QED 0.88
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CNC)cc3)nc12
InChIKey: XLNFCRRTVRRVOF-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.47, ALogP 3.13, HBA 6, HBD 3, PSA 88.75, QED 0.54
Compound (SMILES): CN(C)C(=O)O/N=C(\C#N)c1nc2ccccc2o1
InChIKey: MXRBFXVNUWLQHX-OQLLNIDSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 258.24, ALogP 1.75, HBA 6, HBD 0, PSA 91.72, QED 0.46
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5cccnc45)C3)n2-c2ccc(C)s2)nc1
InChIKey: GKBCDIBXHZMZGY-MXVIHJGJSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 510.62, ALogP 5.32, HBA 8, HBD 1, PSA 94.82, QED 0.32
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)c(=O)cc1-c1ccccc1C#N
InChIKey: YBFCXWPCJOQDFE-XMMPIXPASA-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 554.69, ALogP 4.41, HBA 6, HBD 1, PSA 106.64, QED 0.44
Compound (SMILES): O=C(O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: ITYJDGPPMPQLSS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 Dual cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 370.75, ALogP 2.76, HBA 6, HBD 2, PSA 109.73, QED 0.57
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)c1cccc(C(F)(F)F)c1)[C@@H](C)OP(=O)(O)O
InChIKey: ZAPVUMHJMSWHNG-PFQZNFRVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1-PBD in HEK293A cells expressing HA-EGFP-Plk1 using 3,3',5,5'-tetramethylbenzidine substrate solution as substrate by ELISA
Measurement: IC50 = 17630 nM (pChEMBL 4.75)
Descriptors: MW 810.72, ALogP -0.78, HBA 11, HBD 8, PSA 293.09, QED 0.06
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MIEBDUWPNDVKLL-SARDKLJWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1518.77
Compound (SMILES): CCNC(=N)NC(=O)Nc1c(CC)cccc1CC
InChIKey: VHGRQUGTHVVVTE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.36, ALogP 2.48, HBA 2, HBD 4, PSA 77.01, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DIJKSKFMYRYUON-AWBRKJSUSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1402.65
Compound (SMILES): FC1(F)Cc2csc(CNCC[C@@]3(c4ccccn4)CCOC4(CCCC4)C3)c2C1
InChIKey: XQRPUWVARQWGAT-JOCHJYFZSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 432.58, ALogP 5.42, HBA 4, HBD 1, PSA 34.15, QED 0.62
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3cc(OCC(=O)O)ccc3cn2)c1
InChIKey: MQJLBEITYZONHV-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.52, ALogP 3.93, HBA 8, HBD 2, PSA 119.23, QED 0.38
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc3c(cnn3Cc3ccccc3)c2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1ccccc1
InChIKey: CCIIGBQAHJZMMX-YCIOTGQKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 582.71, ALogP 3.83, HBA 8, HBD 1, PSA 105.72, QED 0.38
Compound (SMILES): COc1cc(CNc2ccc3c(c2)ncn3-c2ccccc2)ccc1OCCO
InChIKey: FNNZOQPZURDRII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.46, ALogP 4.02, HBA 6, HBD 2, PSA 68.54, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3CCF)cc1
InChIKey: QZQCXURNZJAFEH-SANMLTNESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal GST tagged human RORgamma LBD using fluorescein-D22 as coactivator incubated for 60 mins by Lanthascreen TR-FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 611.06, ALogP 6.13, HBA 5, HBD 2, PSA 88.4, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(C23CC2CN(C(=O)[C@H]2C[C@]4(COC(=O)N4)C2)C3)cc1
InChIKey: FAXGUFGOHQOJOK-UDBLUWHUSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL expressed in human HeLa cells assessed as amount of cleaved glycerol measured after 1 hrs by flow through assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 368.48, ALogP 2.97, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CNc1ccc2ccc(CNc3cccc(-n4cc(Br)c5c(N)ncnc54)c3)cc2n1
InChIKey: UADZMUKUUKCSKN-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 474.37, ALogP 4.97, HBA 7, HBD 3, PSA 93.68, QED 0.33
Compound (SMILES): CC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(N2CCNCC2)c1
InChIKey: BHEHNSGEFNPLGJ-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 524.64, ALogP 1.81, HBA 7, HBD 1, PSA 91.42, QED 0.6
Compound (SMILES): Cc1cc(C)cc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIKey: YLORBUGGSSVLDG-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 445.56, ALogP 3.44, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2[C@H]2CCN(CCN(C)C)C2)n1
InChIKey: DVEBRKLPVWPNPS-SANMLTNESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 < 92 nM (pChEMBL 7.035999774932861)
Descriptors: MW 578.68, ALogP 7.06, HBA 7, HBD 0, PSA 59.31, QED 0.21
Compound (SMILES): NCc1n[nH]c(=O)c2ccccc12
InChIKey: BCORFYODLSYUNB-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 0.38, HBA 3, HBD 2, PSA 71.77, QED 0.66
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4cc(F)c(Cl)cc4F)C3)n2)CC1
InChIKey: PCZOHVPDZIKPSZ-INIZCTEOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG peptide as substrate incubated for 20 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 546.03, ALogP 3.65, HBA 8, HBD 3, PSA 105.31, QED 0.39
Compound (SMILES): Fc1ncccc1-c1ccc2c(c1)[nH]c1ccncc12
InChIKey: FJGSYTWVTYRURB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 263.27, ALogP 3.92, HBA 2, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Nc1nc(NCCc2ccc(OCCCCC(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: VETCHORPIRWOCW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 102.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 452.48, ALogP 2.07, HBA 11, HBD 4, PSA 165.72, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)c2cc(OCCO)nc(OC(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: LZWWOGBJFJFVRQ-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 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 569.56, ALogP 4.55, HBA 8, HBD 3, PSA 128.24, QED 0.36
Compound (SMILES): O=C(NS(=O)(=O)C1COC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: YYVCJPDYCCNDLJ-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.57, ALogP 3.76, HBA 5, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): Cc1c(-c2c3c(N)n[nH]c(=O)c3nn2-c2ccccc2)oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc12
InChIKey: ULKORYUDTXFOCY-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human DDR1 (492 to end residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 544.49, ALogP 5.68, HBA 7, HBD 3, PSA 131.83, QED 0.26
Compound (SMILES): CN(C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)C1(CO)CC1
InChIKey: SFTFQCHLUWIFIT-SHTZXODSSA-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 428.45, ALogP 4.73, HBA 2, HBD 2, PSA 56.33, QED 0.62