lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C(CNCC1CCOCC1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: SSMDHCSKKSRUEO-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 553.68, ALogP 2.4, HBA 7, HBD 1, PSA 97.41, QED 0.5
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCN(C)S3(=O)=O)n2)c1
InChIKey: GAXNSRXKNPVDFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 499.62, ALogP 2.82, HBA 9, HBD 1, PSA 104.96, QED 0.42
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC6CC(C5)C6(F)F)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: YCENOEOJZZPFQZ-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 573.57, ALogP 4.59, HBA 6, HBD 0, PSA 63.49, QED 0.4
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)ncc3F)cc2nc1C
InChIKey: CXAJVIUXPOHUTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 486.6, ALogP 4.51, HBA 8, HBD 1, PSA 82.96, QED 0.43
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C4CC4)nc3C3CC3)C2=O)c1
InChIKey: SAESNDQFCAWUJV-OAHLLOKOSA-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 413.53, ALogP 4.47, HBA 5, HBD 0, PSA 63.91, QED 0.6
Compound (SMILES): CC1(C)CN(C(=O)N2CCNC[C@H]2c2ccccc2)CC[C@@]1(O)Cn1ccc(-c2ccccc2)cc1=O
InChIKey: XDFQUCLAUJJRDR-FREGXXQWSA-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 500.64, ALogP 3.74, HBA 5, HBD 2, PSA 77.81, QED 0.57
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MYDOUOXAABTVRP-IGZJNDRKSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 2081.45
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC[C@@]2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1
InChIKey: CWIUDSZQDVZITQ-OCIVTJSKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotin-tagged LWAAQRYGRELRRMSDEFEGSFKGL from human BCL-XL expressed in Escherichia coli measured after 2 hrs by AlphaScreen assay
Measurement: Kd = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 1600.47
Compound (SMILES): CC(C)(NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)C(N)=O
InChIKey: WAEMBPAQMGYYRE-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 415.46, ALogP 4.6, HBA 2, HBD 3, PSA 70.91, QED 0.55
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)Cc3ccc(C4CC4)cc3)CC2)nc1
InChIKey: KYOYNHNUMNLTJK-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.43, ALogP 2.72, HBA 4, HBD 0, PSA 60.23, QED 0.85
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(/C=C/C(=O)NO)cc5)cc34)C21
InChIKey: OYPZLONUGJGMDS-IZZDOVSWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length 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 further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 512.54, ALogP 4.55, HBA 5, HBD 3, PSA 97.9, QED 0.21
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C2(C(F)(F)F)CCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: YDWAFSMLYWARSH-JQFCIGGWSA-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 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 553.5, ALogP 3.36, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1
InChIKey: UJTDYOXTXGBHEG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.33, ALogP 5.47, HBA 6, HBD 1, PSA 86.09, QED 0.39
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CN1CCCc1noc2cc(F)ccc12
InChIKey: XJRRFUVZISYAJG-KSSFIOAISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 508.04, ALogP 5.21, HBA 6, HBD 1, PSA 75.44, QED 0.37
Compound (SMILES): C[C@]1(COc2ccc(OC(F)(F)F)cc2)CCn2cc([N+](=O)[O-])nc2O1
InChIKey: PAYUNELULSPXRL-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.29, ALogP 3.31, HBA 7, HBD 0, PSA 88.65, QED 0.59
Compound (SMILES): Cn1cnc(CNC(=O)O[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)c1
InChIKey: JZXJLPQTBZXVRA-PPUGGXLSSA-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 454.45, ALogP 5.16, HBA 4, HBD 2, PSA 71.94, QED 0.44
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CC7(CC7)C6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: BSRXAZKMVWKYJK-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 529.61, ALogP 4.53, HBA 10, HBD 1, PSA 112.8, QED 0.34
Compound (SMILES): CCS(=O)(=O)N[C@@H]1CCCN(C(C)=O)[C@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: BXCHBUYDFXKLTP-HCXYKTFWSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.57, ALogP 2.54, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(CNC(=O)OC(C)(C)C)c(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: CBMFCHGUZGHFTJ-DTXPUJKBSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 781.66, ALogP 6.5, HBA 7, HBD 4, PSA 151.93, QED 0.15
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CNCC3(O)CC3)c12
InChIKey: ORINHJZWJXUAQZ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 382.42, ALogP 2.49, HBA 6, HBD 5, PSA 114.96, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2cccc([N+](=O)[O-])c2)C1C#Cc1ccccc1
InChIKey: WICWQHSRWZIPNB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HMRS7799 from human adenosine A3 receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 522.56, ALogP 5.16, HBA 7, HBD 1, PSA 107.77, QED 0.2
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCCCCCC#CC(F)(F)F.N
InChIKey: CYKVFJXADMTUTR-GJFSDDNBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin iodide as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 619.67, ALogP 6.63, HBA 9, HBD 2, PSA 134.61, QED 0.08
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCOC2CC21
InChIKey: YLQHOBJQQVVXSW-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.57, ALogP 2.5, HBA 6, HBD 1, PSA 87.9, QED 0.75
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](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZRDDBFWQJGEBNI-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1464.72
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4c(C#N)cnc4C(N)=N3)c2)cn1
InChIKey: KEJARRYEPKQENB-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 420.41, ALogP 1.58, HBA 9, HBD 2, PSA 144.1, QED 0.65
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(CO)CO)nc2N2CCC3(CC2)CC3)c1
InChIKey: LTWVBGNXDMSCGR-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 545.71, ALogP 2.95, HBA 8, HBD 5, PSA 143.89, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: MZDMDFWEUYOXDZ-GVDXARJFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 890.69, ALogP 3.46, HBA 24, HBD 2, PSA 299.82, QED 0.15
Compound (SMILES): O=C(C[C@H](c1ccccc1)C(F)(F)F)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIKey: VYDBCDBHZDWJBS-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 503.5, ALogP 4.14, HBA 5, HBD 1, PSA 75.43, QED 0.51
Compound (SMILES): CC(C)CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C
InChIKey: CDFHCXNQPYQRFI-QGZVFWFLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 452.53, ALogP 2.68, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)c1cn2c(n1)CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2)C(F)(F)F
InChIKey: ODYSSOCJVQYHOF-MRVPVSSYSA-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 435.33, ALogP 3.03, HBA 4, HBD 2, PSA 79.26, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OC2CCCC2)C(=O)OC2CCCC2)C(C)C)cc1OC
InChIKey: PRHYWPYCAPCPGB-KMZCYJJDSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 798.03, ALogP 7.03, HBA 10, HBD 3, PSA 175.43, QED 0.04
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](Cc2ccccn2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LPMQJKCQPSYSIE-BHEJXMHWSA-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1507.75
Compound (SMILES): Cc1cnc(-c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)c2)o1
InChIKey: PMDDADZUPRRHFU-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 475.59, ALogP 4.86, HBA 7, HBD 3, PSA 103.52, QED 0.45
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)COC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
InChIKey: JGAVEEORSJOUOB-KDYSTLNUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538.53, ALogP 2.48, HBA 7, HBD 2, PSA 126.51, QED 0.61
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: WEOBCIOBRRLENQ-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 = 2685 nM (pChEMBL 5.570000171661377)
Descriptors: MW 511.52, ALogP 3.92, HBA 10, HBD 3, PSA 155.18, QED 0.27
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)C=CN(C)C2
InChIKey: CNPBRCXMBJUONB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 415.49, ALogP 4.04, HBA 6, HBD 1, PSA 53.52, QED 0.8
Compound (SMILES): O=Cc1ccc2c(n1)N(C(=O)Nc1cc(NC3CC3)c(C#Cc3ccccn3)cn1)CCC2
InChIKey: JXGFOELAWWJSDR-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 438.49, ALogP 3.64, HBA 6, HBD 2, PSA 100.11, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2ccc(C)cc2)sc2c1CCC2
InChIKey: SFGHSVWYEBSQBS-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 344.44, ALogP 4.37, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc(-c2ccoc2)c1
InChIKey: TUKQYXJSDURCCS-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 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 595.77, ALogP 5.23, HBA 8, HBD 4, PSA 136.8, QED 0.26
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3ccn(C)n3)cc2n1C
InChIKey: AHGYJAJOWBWPKC-LLVKDONJSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 350.43, ALogP 2.49, HBA 8, HBD 2, PSA 100.72, QED 0.75
Compound (SMILES): C/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GGRUOVZILIUOLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 555.03, ALogP 4.4, HBA 3, HBD 1, PSA 103.72, QED 0.45
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCc6ncccc6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: JEWONZQHLYXVND-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 574.61, ALogP 4.46, HBA 7, HBD 0, PSA 76.38, QED 0.34
Compound (SMILES): CC(=O)N1CCC2(CC1)SCC(=O)N2Cc1ccco1
InChIKey: DZQNDPBQPOKWLS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.38, ALogP 1.69, HBA 4, HBD 0, PSA 53.76, QED 0.83
Compound (SMILES): CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H](c2ccc(F)c(C(C)(C)C)c2)C1
InChIKey: QFPZUCGUNXGFIO-MZWZYPHZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HeLa cells using [glycerol-1, 3-3H]-oleoyl glycerol as substrate incubated for 1 hr
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 388.48, ALogP 3.72, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COc1cnc(Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)nc1-c1cn(C(C)C)c2ncccc12
InChIKey: OBUHPZAKKNSSID-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 1869 nM (pChEMBL 5.730000019073486)
Descriptors: MW 514.63, ALogP 4.39, HBA 9, HBD 1, PSA 101.3, QED 0.39
Compound (SMILES): CC(C)CN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)cc2)C1=O
InChIKey: CLEHGJWTYVZHIH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Binding affinity to recombinant CYP1A1 in human liver microsomes assessed as inhibition constant measured for 15 mins in the presence of NADPH regenerating system by EROD assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.35, ALogP 4.66, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: NUHHZFHUJFHYLY-HSGLFRJESA-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 563.78, ALogP 5.59, HBA 5, HBD 1, PSA 82.85, QED 0.45
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cnn(-c3ccccc3F)n2)(C2CC2)N1
InChIKey: IXZXXMAKXAFIDV-INIZCTEOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 358.33, ALogP 0.12, HBA 6, HBD 3, PSA 118.01, QED 0.66
Compound (SMILES): COC(=O)c1cc2c(nc1C)[nH]c1c(C3CC3)cccc12
InChIKey: PMYXVYACIJANSL-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 280.33, ALogP 3.69, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): COc1cc(F)cc2c(CCC(=O)N[C@H]3CCNC3=O)c(-c3ccc(F)cc3)[nH]c12
InChIKey: UHANLPBHIVQPKB-KRWDZBQOSA-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 413.42, ALogP 3.06, HBA 3, HBD 3, PSA 83.22, QED 0.58
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccccc3C(F)(F)F)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: AICXTPKDVHJHCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.43, ALogP 3.96, HBA 6, HBD 1, PSA 86.35, QED 0.62
Compound (SMILES): COc1cc(C(C)(C)C(=O)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1
InChIKey: BVFYMVJVHSCTKR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 479.63, ALogP 4.06, HBA 7, HBD 2, PSA 104.29, QED 0.36
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccccc3Cl)c2c1
InChIKey: AKZBFQWOIDZIIT-BRJLIKDPSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.88, ALogP 3.83, HBA 3, HBD 4, PSA 85.29, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc3cc(/C=C4/SC(=O)NC4=O)ccc3c2)cc1Cl
InChIKey: NRYSSOYGWNQTEE-AWQFTUOYSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 452.92, ALogP 5.14, HBA 5, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCNC1=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: HXNANBAMTBVJMC-QITLCBANSA-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 443.43, ALogP 4.11, HBA 3, HBD 3, PSA 83.22, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ncc[nH]1
InChIKey: IKBLTXGEZQHUJB-RWDOKKOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3C[C@@H](O)C[C@@H]3C)ccn2)c1
InChIKey: LAFWBNFWZJNLPH-DOXZYTNZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.57, ALogP 2.91, HBA 8, HBD 2, PSA 113.24, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)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: KXFGWSXROAGJKL-UFEZOMAVSA-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 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1409.66
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6cc[nH]c6n5)CC4)ccc3C2=O)C(=O)N1
InChIKey: ROJVCARTZWJSQB-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 457.53, ALogP 2.7, HBA 5, HBD 2, PSA 98.4, QED 0.59
Compound (SMILES): CC(C)(O)Cn1ncc(Nc2ncc3cc(Cl)c(C4CCN(C5COC5)CC4)cc3n2)c1Cl
InChIKey: MYRFCAOJVUFSNI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) preincubated with enzyme for 15 mins followed by fluorescein-labeled LRRKtide peptide substrate and ATP addition for 90 mins by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 491.42, ALogP 4.23, HBA 8, HBD 2, PSA 88.33, QED 0.53
Compound (SMILES): O=C1c2nc3cccc([N+](=O)[O-])c3n2CCN1CC1CC1
InChIKey: RUNOQELCPMFMCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 286.29, ALogP 1.81, HBA 5, HBD 0, PSA 81.27, QED 0.64
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1Cc1ccc(F)cc1
InChIKey: XKBACCJVCIHQMK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 348.38, ALogP 3.15, HBA 6, HBD 2, PSA 95.64, QED 0.59
Compound (SMILES): Cc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: ISOLURFGPUUWQO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.49, ALogP 4.99, HBA 6, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(N)=O)cn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: KIECFHPAKWVPGG-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 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 519.92, ALogP 4.14, HBA 8, HBD 4, PSA 147.53, QED 0.31
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccoc1
InChIKey: WBSVANNKUKFNOK-UQCSYHANSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 436.51, ALogP 2.35, HBA 6, HBD 3, PSA 95.17, QED 0.68
Compound (SMILES): C[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F
InChIKey: WJSBPAZKQYZPAE-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.45, ALogP 2.59, HBA 5, HBD 1, PSA 78.41, QED 0.59
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)n3)c[nH]c2n1
InChIKey: HAPIHWIYVZOFQR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A expressed in human U2OS cells assessed as reduction in autophosphorylation at S520 residue incubated for 5 hrs
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 367.36, ALogP 3.2, HBA 6, HBD 3, PSA 105.4, QED 0.51
Compound (SMILES): CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)c(N)c4o3)=NC2c2ccc(C)cc2Cl)cn1
InChIKey: IYXWIOZZAOICJH-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 537, ALogP 4.43, HBA 9, HBD 4, PSA 135.39, QED 0.27
Compound (SMILES): CC(=O)N(C)C1CCN(c2cc(F)cc(NC(=O)c3cc4c(F)ccc(C)c4[nH]3)c2)C1
InChIKey: ZNRYMFGQJYWIRE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.47, ALogP 4.06, HBA 3, HBD 2, PSA 68.44, QED 0.66
Compound (SMILES): CNC(=O)NC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccccc1
InChIKey: SXNVBYQMIMISEL-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 498.56, ALogP 1.27, HBA 6, HBD 2, PSA 117.28, QED 0.6
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccc(F)c(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: ILYMUYMXZLMQSZ-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 436.43, ALogP 4.99, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)c2cnc([S@@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: YTQOZOQWBPGCCP-LHEWISCISA-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 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 545.66, ALogP 4.62, HBA 8, HBD 2, PSA 115.17, QED 0.54
Compound (SMILES): C=CC(=O)N1CC[C@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIKey: HIMUHMBGRATXMK-LBPRGKRZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human Btk in human Raji cells assessed as PhosY223 measured after 30 mins by cellular HTRF assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 351.37, ALogP 1.48, HBA 5, HBD 2, PSA 103.97, QED 0.69
Compound (SMILES): NC(=O)C(CO)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: QQRRRVNZYGKTFH-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 417.43, ALogP 3.18, HBA 3, HBD 4, PSA 91.14, QED 0.48
Compound (SMILES): N[C@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CC1
InChIKey: IUZZCPDVZWIZJE-IYBDPMFKSA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 461.95, ALogP 5.32, HBA 6, HBD 3, PSA 105.92, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC3CC32)n1
InChIKey: GGFHNZQSZUHTIT-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 526.66, ALogP 2.75, HBA 8, HBD 3, PSA 127.76, QED 0.48
Compound (SMILES): CC(C)Oc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIKey: SMMHPCZFSDSGPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 270.29, ALogP 2.1, HBA 4, HBD 2, PSA 83.66, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1C
InChIKey: PJCAYLFFJXFHGQ-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 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 362.39, ALogP 2.92, HBA 7, HBD 2, PSA 111.86, QED 0.58
Compound (SMILES): CCC(CC)Nc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIKey: PYGDNXKYCXUOSI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 508.58, ALogP 6.53, HBA 9, HBD 2, PSA 125.11, QED 0.25
Compound (SMILES): CN(C)CCOc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIKey: WYSVPHDURSMZPT-HDICACEKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.57, ALogP 3.57, HBA 8, HBD 2, PSA 86.64, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: OILFXMJWXJFNKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 685.78, ALogP 3.57, HBA 10, HBD 3, PSA 213.78, QED 0.07
Compound (SMILES): CN1CC2CCC(C1)N2c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O
InChIKey: JWNQSSYIIKMUHO-LJLLCPEMSA-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 578.56, ALogP 5.25, HBA 6, HBD 0, PSA 57.5, QED 0.39
Compound (SMILES): CNS(=O)(=O)c1cc(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)nc(C(F)(F)F)c1
InChIKey: IDDAYJPAPLCPOH-GFCCVEGCSA-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 482.49, ALogP 2.74, HBA 7, HBD 2, PSA 118.87, QED 0.53
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C3CC3)n2)c1
InChIKey: QEBXQIXOJYKHSR-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.49, ALogP 5.21, HBA 6, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)n3)cc12
InChIKey: CRYUGGXXKVZSRV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by TDI- high-throughput based mass spectrometry method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.37, ALogP 2.47, HBA 4, HBD 2, PSA 87.9, QED 0.78
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC(=O)CN1CCOCC1
InChIKey: OAXSIJUQHVYUEW-MOSHPQCFSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 561.64, ALogP 4.32, HBA 7, HBD 5, PSA 153.62, QED 0.28
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(CC5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: GBVXGNTZYNSJEA-ZCIWVVNKSA-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 504.59, ALogP 3.03, HBA 10, HBD 4, PSA 140.57, QED 0.3
Compound (SMILES): CC(C)OC(=O)CCC(=O)N1CCc2ccccc21
InChIKey: ZXLGJWOUHKOVNN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Covalent inhibition of glycosylated Notum 1 (unknown origin) using OPTS as reporter substrate incubated for 40 mins by microplate reader based analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 261.32, ALogP 2.31, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccccc2C(F)(F)F)cc(OC)c1O
InChIKey: FTFMHYCMYPEVJW-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 396.36, ALogP 4.23, HBA 5, HBD 1, PSA 64.99, QED 0.56
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)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: ZFWCISOWLSGURC-FLCDMJLQSA-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 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1482.72
Compound (SMILES): Cc1c(Nc2ncc3ccc(-c4ccn[nH]4)cc3n2)cnn1C1CCOCC1
InChIKey: KAUXHVVDZXBBRZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) preincubated with enzyme for 15 mins followed by fluorescein-labeled LRRKtide peptide substrate and ATP addition for 90 mins by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 375.44, ALogP 3.62, HBA 7, HBD 2, PSA 93.54, QED 0.57
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCOc5cccc(C6CCC(=O)NC6=O)c5)cc4)nc4[nH]ccc34)cn2)C1
InChIKey: CXJYSNHTGSVIBV-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 764.87, ALogP 3.95, HBA 12, HBD 4, PSA 217.09, QED 0.09
Compound (SMILES): COc1ccc(-c2cc(NC(=O)COCC(=O)N(C)CC(=O)NCc3ccccc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: RRRKTSXIULFMTD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 583.65, ALogP 3.56, HBA 8, HBD 2, PSA 131.98, QED 0.24
Compound (SMILES): CCC(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: HZJBXOIDQGHQCF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 466.93, ALogP 4.11, HBA 7, HBD 1, PSA 98.72, QED 0.42