lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NC2(CO)CC2)nc1N1CCC2(CCC2)CC1
InChIKey: XHBYRKSRXANMAT-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 538.71, ALogP 4.76, HBA 7, HBD 3, PSA 111.63, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VGHQURARGWZGAC-VOHFEYLYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1623.97
Compound (SMILES): CC(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O)N1CC[C@H](O)C1
InChIKey: QYHVXJRHAPFFKL-PQLKOCLTSA-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 513.56, ALogP 4.47, HBA 6, HBD 1, PSA 74.49, QED 0.53
Compound (SMILES): O=C(Nc1ccnc(N2CCC(F)(F)CC2)c1F)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: BYEDEDCFUHVPJI-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 567.63, ALogP 3.82, HBA 7, HBD 3, PSA 114.87, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CN=[N+]=[N-])cc3)nc12
InChIKey: PJCNUUONCXAODW-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 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 362.44, ALogP 4.22, HBA 6, HBD 2, PSA 125.48, QED 0.27
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCN(C)CCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: RAJKNXSUPLWLOY-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 595.75, ALogP 2.96, HBA 9, HBD 3, PSA 136.63, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)N2Cc3c(C(=O)N[C@H](C)C(F)(F)F)ncn3C[C@@H]2C)ccc1F
InChIKey: HRMALCAFLUVWEO-NWDGAFQWSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.4, ALogP 3.45, HBA 4, HBD 2, PSA 79.26, QED 0.74
Compound (SMILES): Cn1c(NCCCCCCNc2c3c(nc4cc(Br)ccc24)CCCC3)nc(-c2ccncc2F)cc1=O
InChIKey: MXFGSZMUHTVKAJ-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 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 579.52, ALogP 6.26, HBA 7, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): O=C(NC1(CO)CC1)C1(F)CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: IPOLDMISWKAGSM-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 432.42, ALogP 4.48, HBA 2, HBD 3, PSA 65.12, QED 0.52
Compound (SMILES): CCC1(O)CN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C1
InChIKey: MWDRIMXUGPAMFD-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.45, ALogP 4.73, HBA 2, HBD 2, PSA 56.33, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccc(Oc4ccccc4)cc3)CC2)o1
InChIKey: WALHSXGJSVIXLF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 604.8 nM (pChEMBL 6.21999979019165)
Descriptors: MW 523.6, ALogP 3.95, HBA 10, HBD 1, PSA 115.54, QED 0.34
Compound (SMILES): CCOc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1Cl
InChIKey: SWZBMEBOXFBNMP-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at PqsR in Pseudomonas aeruginosa assessed as reduction in pyocyanin production
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 354.76, ALogP 4.62, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): C[C@@H](C(=O)N1CCNC(C)(C)C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: MEKYUEZOXULJSB-HNNXBMFYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 385.51, ALogP 1.57, HBA 5, HBD 2, PSA 73.37, QED 0.84
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: MLWSIQHUCSUOHY-XQZLXVFMSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 492.56, ALogP 3.94, HBA 9, HBD 3, PSA 120.34, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: QLVGSBXIQFERFK-NBBYSTNSSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at wild type CMKL1 (unknown origin) expressed in COS-7 cells assessed as increase in calcium flux measured for 40 sec by Fluo-2 AM dye based assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1063.18
Compound (SMILES): O=C(NCc1ccc2c(F)c(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: IMYTTXLIPVLZLH-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 433.49, ALogP 3.13, HBA 5, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): Clc1ccn([C@H]2C[C@H](c3cc(O[C@H]4C[C@@H](n5cccn5)C4)ncn3)C2)n1
InChIKey: QDHCVOGSDJIGTN-JNCCQOAMSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 370.84, ALogP 3.42, HBA 7, HBD 0, PSA 70.65, QED 0.69
Compound (SMILES): CC[C@@H](C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: IEUOSJXYLRSZRR-QLMRCLNASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as displacement of HIF-1alpha by binary binding competitive fluorescence polarization assay
Measurement: Kd = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1030.71
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cnn(C)c3)cc2n1C
InChIKey: YTMJWWPAAUFXTD-LLVKDONJSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.43, ALogP 2.49, HBA 8, HBD 2, PSA 100.72, QED 0.75
Compound (SMILES): CN(C(=O)Cn1ccnc1)C(c1ccccc1)c1ccccc1
InChIKey: DASJLYSANZOJQC-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.38, ALogP 3.13, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CNC(=O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)c1
InChIKey: OWMVALVNZGJXHY-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 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 515.96, ALogP 4.26, HBA 8, HBD 4, PSA 133.54, QED 0.31
Compound (SMILES): COc1ccc(F)cc1-c1cncc(/C=C/c2ccc(C(=O)NO)cc2)c1
InChIKey: FSVUVHSFPCZHJB-NSCUHMNNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.38, ALogP 4.19, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(C#N)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: WZWCVMOJCGHGOI-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 545.92, ALogP 4.61, HBA 9, HBD 4, PSA 165.53, QED 0.28
Compound (SMILES): C[C@@H](O)CNC(=O)N[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: UEVQPAOFITVTHB-AXAPSJFSSA-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 417.43, ALogP 4.18, HBA 2, HBD 4, PSA 77.15, QED 0.5
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(Br)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JEFBCKUSPLSOEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 460.33, ALogP 3.7, HBA 6, HBD 1, PSA 86.35, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIKey: LNYLKAVZYYCQMO-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 450.51, ALogP 3.13, HBA 5, HBD 1, PSA 78.67, QED 0.65
Compound (SMILES): CCc1cc(N)c2ccc(OCc3cncc(-n4cc(C5CCCC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ATXHIJBSVRRQNF-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 479.59, ALogP 5.33, HBA 8, HBD 2, PSA 117.76, QED 0.34
Compound (SMILES): N#C[C@H]1CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@H](C2CC2)C3)C1
InChIKey: JYPUPZWANCHOCX-DIFFPNOSSA-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 by particle gel assay
Measurement: EC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 444.42, ALogP 3, HBA 5, HBD 1, PSA 94.26, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JRICIAQONPNSBW-SHNWFWOJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1515.79
Compound (SMILES): C[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cccc2Cl)C(=O)N1C
InChIKey: DQAVYPSHLPBIAS-ZDUSSCGKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity against human STING H232 variant transfected in HEK-293T cells co-expressing ISRE.ISG54 incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 505.9, ALogP 5.96, HBA 2, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)C/C=C\CO4)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: YXUNOYKIQPHQPH-IGMVJGOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET assay
Measurement: Ki = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1315.6
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C(F)(F)F)c1OC(C)(C)C(=O)O
InChIKey: BZFWWXOKSUYPMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 503.4, ALogP 4.67, HBA 6, HBD 1, PSA 86.35, QED 0.49
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3cccc(S(N)(=O)=O)c3)c(C#N)c(-c3ccc(C)cc3)n2)cc1
InChIKey: XDIRTAKGXGZVFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 545.65, ALogP 4.7, HBA 9, HBD 2, PSA 148.06, QED 0.17
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6cccnc6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: UIQMAURZRNCHAL-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 560.58, ALogP 4.42, HBA 7, HBD 0, PSA 76.38, QED 0.35
Compound (SMILES): COc1ccc(/C=C/c2ccccc2NS(=O)(=O)c2ccccc2)cc1
InChIKey: LTHZAJCGUJOMAF-SDNWHVSQSA-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 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 365.45, ALogP 4.67, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): COC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccccc1
InChIKey: LERHTHWFDFFJLT-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 456.52, ALogP 1.99, HBA 6, HBD 0, PSA 85.38, QED 0.64
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(C5CCCC5)c5cncnc54)c3)cc2n1
InChIKey: BPFZJDZLRUXPRL-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 450.55, ALogP 5.64, HBA 7, HBD 1, PSA 77.75, QED 0.36
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2ccc3ncncc3c2=O)C2(CCCC2)C1
InChIKey: WQDPGZGPKIWGIS-ACVCQEAVSA-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 466.63, ALogP 3.92, HBA 6, HBD 1, PSA 88.32, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIKey: AVKQTIYRJVLZQW-BQYQJAHWSA-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 329.4, ALogP 5.12, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: IIVCDBIBOGOXBU-GPPXURECSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1020.2
Compound (SMILES): O=C(C(O)c1cccn2ccnc12)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChIKey: BRXBMDOKZQEGQC-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 483.51, ALogP 0.38, HBA 9, HBD 1, PSA 126.57, QED 0.53
Compound (SMILES): N#CC1(c2ccccn2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4ncc(Cl)cc4Cl)ncc3c2)CC1
InChIKey: ZBGIBZWECLXNQG-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11 assessed as inhibition of factor 12a mediated activation using z-GPR-AFC measured after 60 mins by fluorescence assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 629.55, ALogP 6.23, HBA 7, HBD 0, PSA 112.31, QED 0.25
Compound (SMILES): O=C1COCCN1CC1(O)CCN(C(=O)N2CCOC[C@H]2c2ccccc2)CC12CCCC2
InChIKey: FEULQMBKJZTSHO-BWDMCYIDSA-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 457.57, ALogP 2.04, HBA 5, HBD 1, PSA 82.55, QED 0.75
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(N(C)C)c2)c1
InChIKey: RLSDENFQEXMQOW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.51, ALogP 3.99, HBA 6, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=C(NCCn1cnnc1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: JIIHQICUMDBCKN-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.44, ALogP 4.15, HBA 4, HBD 2, PSA 75.6, QED 0.47
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(C(=O)NCCCC[C@H](N)C(=O)O)cc1C2=O
InChIKey: JSFFRKKXLFQWPN-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 486.57, ALogP 3.65, HBA 6, HBD 5, PSA 147.54, QED 0.23
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCCOc1ccc(Cl)cc1.Cl
InChIKey: BENSBJNISNLIDX-KAECKJJSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 281.83, ALogP 4.37, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](COC(F)(F)F)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: SWPYCCYXULVURZ-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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 625.95, ALogP 4.11, HBA 6, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): CNC(=O)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: KIVWWOSTKXQOAY-AULYBMBSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 387.41, ALogP 4.67, HBA 1, HBD 3, PSA 56.92, QED 0.6
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: DNEPJJIFRIXPKZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.39, ALogP 3.87, HBA 6, HBD 1, PSA 108.21, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2ncco2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: RUVBHTKYXOTZGB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 445.93, ALogP 4.03, HBA 5, HBD 1, PSA 92.51, QED 0.64
Compound (SMILES): CCC(=O)N(CC1(N2CCNCC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: RQLWHDZQVHWZQP-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.44, ALogP 2.3, HBA 5, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)n2)c1
InChIKey: RWKDNALMEDWOOP-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 475.42, ALogP 5.35, HBA 6, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): C[C@@H]1[C@@H](c2nncn2C)[C@H]1c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: GNEAQJGMFFJUTG-GESALYCCSA-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 412.42, ALogP 4.51, HBA 4, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): CC(C)=CCCC(C)=CCCn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1
InChIKey: GADOQTNZNVQUEX-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPP synthase (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.34, ALogP 2.58, HBA 5, HBD 4, PSA 145.77, QED 0.34
Compound (SMILES): Cc1ccc(-c2c[nH]c3c(-c4ccc(Cl)cc4)c(Cc4ccccc4)nn3c2=O)c(OP(=O)([O-])[O-])c1.[Na+].[Na+]
InChIKey: UWMDIVNYWHXNOQ-UHFFFAOYSA-L
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 521.9, ALogP 5.38, HBA 5, HBD 3, PSA 116.92, QED 0.26
Compound (SMILES): COc1cccc(-c2ccc(N3CC(N4CCN(C(=O)c5ccco5)CC4)CC3=O)cc2)c1
InChIKey: GYXJKRDYCPURGO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.52, ALogP 3.52, HBA 5, HBD 0, PSA 66.23, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)ncn3Cc2cccc(F)c2)c(C(F)(F)F)c1
InChIKey: DAHUJQRVFWZQQE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.43, ALogP 5.18, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(Cl)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: DGQKTGOFSPPBCP-UZLBHIALSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 433.84, ALogP 2.67, HBA 3, HBD 4, PSA 94.22, QED 0.5
Compound (SMILES): Cc1nc(NCc2cccs2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KJCRALOGJOLXCU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 336.42, ALogP 3.58, HBA 6, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): CN1Cc2cc(F)ccc2OCCN(S(C)(=O)=O)Cc2cnn3ccc1nc23
InChIKey: RCROIYWDZPAAGV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin)
Measurement: IC50 = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 405.46, ALogP 1.66, HBA 7, HBD 0, PSA 80.04, QED 0.61
Compound (SMILES): COC1CCN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)C1
InChIKey: IUBIRWPIRXPCQK-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 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 494.64, ALogP 3.52, HBA 8, HBD 3, PSA 102.85, QED 0.51
Compound (SMILES): CNc1ccc2ccc(OCc3ccnc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: VUUKKOMBNNQMHH-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 431.89, ALogP 4.22, HBA 8, HBD 2, PSA 103.77, QED 0.43
Compound (SMILES): COc1cccc(-n2ccnc2SCC(=O)Nc2ccc(C)cc2)c1
InChIKey: YGJXGGHXMCVABW-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.45, ALogP 3.92, HBA 5, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1
InChIKey: NVPFAXHXXODQRO-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 379.25, ALogP 2.75, HBA 4, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): O=C(Nc1cccc2ccc(=O)[nH]c12)c1ccc([N+](=O)[O-])o1
InChIKey: REKBJBOUOQLGRP-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 299.24, ALogP 2.28, HBA 5, HBD 2, PSA 118.24, QED 0.57
Compound (SMILES): CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(S(=O)(=O)C(C)(C)C)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: GHXHAEBQPRZBJB-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 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 515.68, ALogP 3.86, HBA 8, HBD 3, PSA 124.52, QED 0.51
Compound (SMILES): O=C(CO)N1C[C@H]2[C@H]3O[C@]4(Nc5ccccc53)c3ccc(Cl)c(Cl)c3N[C@]24C1
InChIKey: YBDJFKIJSVQWGC-KEHCIXGTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.28, ALogP 2.96, HBA 5, HBD 3, PSA 73.83, QED 0.66
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2C)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: PVQNCWSYOIYYFD-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 521.98, ALogP 4.67, HBA 8, HBD 3, PSA 109.37, QED 0.35
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@H]1C[C@H](O)[C@@H](COc2ccc3ccc(N4CCC4)nc3c2)O1
InChIKey: IZOAMCQDKNSBQI-QZNHQXDQSA-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 498.55, ALogP 2.68, HBA 11, HBD 2, PSA 129.37, QED 0.36
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCCCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: GQPHDBXDJOKWED-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 580.74, ALogP 4.2, HBA 8, HBD 3, PSA 133.39, QED 0.41
Compound (SMILES): CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5cc(NCc6ccccc6)ncn5)CC4)C3)cn2)CC1
InChIKey: LSPKIAXMFJWAHQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 554.74, ALogP 4.08, HBA 8, HBD 2, PSA 89.52, QED 0.45
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cscn2)[nH]c2ccccc12
InChIKey: XBLZNFDNHCELIN-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 349.42, ALogP 4.7, HBA 4, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)CCN(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: TTYBEFMUPWUSJY-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 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 643.81, ALogP 4.95, HBA 7, HBD 3, PSA 120.08, QED 0.17
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CNCc3ccccc3)cc2)cc1
InChIKey: QXAZOLAIEJJTIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.55, ALogP 3.95, HBA 4, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2ccon2)C(=O)N1
InChIKey: SAMGQUFNHXWKFR-AQNXPRMDSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 543.6, ALogP 0.44, HBA 9, HBD 2, PSA 151.15, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)Cc1ccc(Br)cc1
InChIKey: AQIJMTSZDSRYIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 142.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 669.63, ALogP 6.92, HBA 9, HBD 3, PSA 99.58, QED 0.12
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: OCDSDTVEIBZGGE-SDHOMARFSA-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 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 619.04, ALogP 4.21, HBA 6, HBD 3, PSA 126.49, QED 0.28
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCc6ccccc6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: CFAOMLFGPPFAFE-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 573.62, ALogP 5.06, HBA 6, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): O=C1C[C@H](NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C(=O)N1
InChIKey: QAWRGWPULAFBNW-INIZCTEOSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.37, ALogP 2.72, HBA 3, HBD 3, PSA 91.06, QED 0.56
Compound (SMILES): COc1cncc(-c2ccc(NC(=O)Cc3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: CTSQFRRATNWHEH-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 440.49, ALogP 2.03, HBA 8, HBD 2, PSA 136.06, QED 0.54
Compound (SMILES): CCc1cc(NCCOC)c2ccc(OCc3cncc(-n4cc([C@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: JMHMIBNLQVZJHS-HHHXNRCGSA-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 539.64, ALogP 5, HBA 10, HBD 2, PSA 122.23, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(C(F)(F)F)c3o2)N1
InChIKey: MISAKDFTIZDOGF-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 = 21670 nM (pChEMBL 4.659999847412109)
Descriptors: MW 570.92, ALogP 5.62, HBA 8, HBD 4, PSA 141.74, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JGDANPPRQKFGBQ-VYPWCCQSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Displacement of labeled peptide from human His-tagged SHP2 N-SH2 domain (2 to 111 residues) expressed in Escherichia coli (DE3) Rosetta2 competent cells assessed as dissociation constant by fluorescence anisotropy assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1133.16
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3(O)CCCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: DPMAAFOYWHRYCG-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 445.52, ALogP 2.5, HBA 6, HBD 4, PSA 111.52, QED 0.35
Compound (SMILES): Cc1cc(CNC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)nn1C
InChIKey: PDOWHBPGMVFHBL-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 452.48, ALogP 5.1, HBA 3, HBD 2, PSA 62.71, QED 0.44
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccc(F)cc4)c3n2)cn1)NO
InChIKey: YLIDGKWQEAPXBF-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 451.51, ALogP 4.01, HBA 8, HBD 3, PSA 109.89, QED 0.18
Compound (SMILES): C[S@](=N)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c1
InChIKey: BZPVSZKEWCFOBJ-XIFFEERXSA-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 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 506.65, ALogP 3.09, HBA 7, HBD 4, PSA 139.66, QED 0.43
Compound (SMILES): CCOc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1
InChIKey: FRRWASSOGKANJI-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at PqsR in Pseudomonas aeruginosa assessed as reduction in pyocyanin production
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 320.31, ALogP 3.96, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccc(CO)cc3)cc2=O)C(C)(C)C1
InChIKey: HLJIJURTMONUBH-QYWNIODHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 495.66, ALogP 4, HBA 6, HBD 2, PSA 95.66, QED 0.61
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CC(O)C(N2CCOCC2)C1
InChIKey: VXDXZBPNKCJPEM-CFZVCUOASA-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 499.53, ALogP 3.65, HBA 4, HBD 2, PSA 68.8, QED 0.58
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@@H]6C[C@@H]65)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: IORILWSMLJHCPB-KOSHJBKYSA-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 523.56, ALogP 4.1, HBA 6, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)C(=O)N(C)C
InChIKey: FSLBKJAEEOZHQQ-QEJZJMRPSA-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 443.47, ALogP 4.34, HBA 2, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): CC1(CNC(=O)C2CC(Cc3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)CCOC1
InChIKey: ZIQGMJQWUPHBQO-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.51, ALogP 5.36, HBA 2, HBD 2, PSA 54.12, QED 0.52
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1cccc(Cl)c1
InChIKey: PNNJRMYRBULSQF-DJKKODMXSA-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 438.89, ALogP 4.83, HBA 5, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4cccc(Cl)c4[N+](=O)[O-])sc(=S)n3c2c1
InChIKey: ONWBNAPKYVNQAU-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 490.91, ALogP 4.17, HBA 9, HBD 2, PSA 135.81, QED 0.19
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc(F)c(C3CC3)n2)c1
InChIKey: VULGZHCAUCCOEE-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 < 100 nM (pChEMBL 7)
Descriptors: MW 397.48, ALogP 4.33, HBA 6, HBD 1, PSA 72.7, QED 0.63