lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(C(=O)c2n[nH]c3ncc(-c4ccc(F)cc4C)cc23)c1F
InChIKey: INWGMTBWXPSYOW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 2, PSA 104.81, QED 0.34
Compound (SMILES): COc1c(F)ccc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: AXRXVDQBZDUWIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): CCN1CCN(c2c(C(C)=O)c(=O)oc3cc(Nc4ncc(F)c(-c5ccc(F)cc5OC)n4)ccc23)CC1
InChIKey: FENPXPBUKNHHHM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 535.55, ALogP 4.62, HBA 9, HBD 1, PSA 100.8, QED 0.27
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIKey: PPWDVNAHTXSWKW-DMVWFOPNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 551.79, ALogP 2.03, HBA 10, HBD 5, PSA 189.15, QED 0.19
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: NDPAJOROWWQAEM-JJXFWJPSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 653.73, ALogP 7.25, HBA 10, HBD 2, PSA 102.36, QED 0.1
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2ccccc2C(F)(F)F)ncn1
InChIKey: FNEOMBOLDHWANK-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 442.44, ALogP 3.5, HBA 5, HBD 2, PSA 78.35, QED 0.61
Compound (SMILES): COC(=O)c1ccc2cc1OCCOCCN(C(=O)OC(C)(C)C)c1ccn3ncc-2c3n1
InChIKey: IBUADYJRFXMRSC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.48, ALogP 3.33, HBA 9, HBD 0, PSA 104.49, QED 0.52
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccncc1
InChIKey: OLLNDVOEDRYMSE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 356.45, ALogP 2.79, HBA 5, HBD 2, PSA 76.14, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: QBGBHUHIDIILNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 416.28, ALogP 2.91, HBA 5, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)c2cc1OC
InChIKey: YTTVVVYUWZYWJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.88, ALogP 5.3, HBA 6, HBD 2, PSA 85.37, QED 0.43
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: VFRSDNYJPASDOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.51, ALogP 4.22, HBA 3, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): C/C(=N\NC(N)=O)c1nnn(-c2ccc(C(=O)O)cc2)c1C
InChIKey: MSDNZYYYRWSHGH-VIZOYTHASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 302.29, ALogP 0.67, HBA 6, HBD 3, PSA 135.49, QED 0.56
Compound (SMILES): N#Cc1ccc(C2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)nc1
InChIKey: IDNDQRDAGBOELI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.55, ALogP 3.13, HBA 7, HBD 0, PSA 104.02, QED 0.6
Compound (SMILES): O=C(Cn1cc(F)c(=O)[nH]c1=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: MGPVEUJQVQJOMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 6 hrs measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.24, ALogP 0.39, HBA 7, HBD 1, PSA 111.37, QED 0.42
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NCCNCCCF)cn2)N1CC1(F)CC1
InChIKey: UBXGOMHUKQAISL-OSPHWJPCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.57, ALogP 4.16, HBA 5, HBD 3, PSA 68.87, QED 0.4
Compound (SMILES): CC(C)Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(Cl)cc1
InChIKey: IWIKPPNCDBOEMO-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 393.87, ALogP 4.09, HBA 5, HBD 0, PSA 56.89, QED 0.49
Compound (SMILES): COc1ccc2ccc(=O)oc2c1O
InChIKey: KIGCGZUAVODHMD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCOCCOCCOCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: AHAOGTIMMFDVLG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 735.8, ALogP 4.36, HBA 15, HBD 3, PSA 207.49, QED 0.08
Compound (SMILES): CN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIKey: IVBPBUTZXUYNRK-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.49, ALogP 3.55, HBA 6, HBD 2, PSA 90.98, QED 0.63
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1C#N
InChIKey: FOXHMOCMCJIDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 533.66, ALogP 4.76, HBA 11, HBD 2, PSA 115.64, QED 0.39
Compound (SMILES): NC(=O)C(SCc1cccc(C(F)(F)F)c1)SCc1cccc(C(F)(F)F)c1
InChIKey: RTJZXKGRXRTQIJ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 439.45, ALogP 5.7, HBA 3, HBD 1, PSA 43.09, QED 0.44
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc(Cl)cc1
InChIKey: RFXUHPLKGXHXHT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 276.77, ALogP 2.73, HBA 4, HBD 0, PSA 33.95, QED 0.86
Compound (SMILES): O=C(Oc1cccnc1Br)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: FZMUXVIIWFHUID-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.31, ALogP 4.56, HBA 6, HBD 2, PSA 88.88, QED 0.42
Compound (SMILES): O=C1COC1
InChIKey: ROADCYAOHVSOLQ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 72.06, ALogP -0.41, HBA 2, HBD 0, PSA 26.3, QED 0.39
Compound (SMILES): CCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YWTBZUGWPNUPRC-RVXWVPLUSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 444.47, ALogP -1.01, HBA 12, HBD 4, PSA 191.78, QED 0.35
Compound (SMILES): CCCCC/N=C(\C)c1c(O)c2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: CTJZERIDHTVTHL-LICLKQGHSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 318.33, ALogP 3.41, HBA 6, HBD 1, PSA 105.94, QED 0.29
Compound (SMILES): COc1ccc(-n2nc(C(C)(C)C)cc2CNC(=O)Nc2cccc3[nH]ncc23)cc1
InChIKey: SSLOCBZSJSUZGE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 418.5, ALogP 4.38, HBA 5, HBD 3, PSA 96.86, QED 0.45
Compound (SMILES): O=c1c2ccccc2[se]n1CCN1CCOCC1
InChIKey: LGLOPWIQZGBWRF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 311.24
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: RDYSCDNIOXVFKA-SNVBAGLBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-formylkynurenine production incubated for 12 hrs by microplate reader analysis
Measurement: IC50 = 125.44 nM (pChEMBL 6.900000095367432)
Descriptors: MW 491.34, ALogP 2.3, HBA 8, HBD 3, PSA 132.95, QED 0.24
Compound (SMILES): N#Cc1c(F)cc(-n2c(C(=O)NC3CC3)cc3cccnc32)cc1F
InChIKey: APMVSVJFNSJVQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.32, ALogP 3.07, HBA 4, HBD 1, PSA 70.71, QED 0.8
Compound (SMILES): C[C@H](CS)C(=O)N1CCC(CC(N)=O)CC1
InChIKey: MLLZAZRBSAVWPR-MRVPVSSYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.36, ALogP 0.67, HBA 3, HBD 2, PSA 63.4, QED 0.71
Compound (SMILES): CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)nc3ccsc23)c1
InChIKey: YDSPLPXQPWUZKN-LFYBBSHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins in presence of ATP measured by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.56, ALogP 6.53, HBA 7, HBD 2, PSA 85.37, QED 0.28
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccccc1)cn2CCCCCCC(=O)NO
InChIKey: WYSUCURDJHIDTK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 445.56, ALogP 5.96, HBA 5, HBD 2, PSA 80.29, QED 0.18
Compound (SMILES): Cc1cc(C)n(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: KPQVGEOSFOFOGJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.46, ALogP 4.42, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc5ccccc45)cc3C2)c1
InChIKey: PZXMEJPBRRTTSF-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 425.49, ALogP 5.34, HBA 4, HBD 1, PSA 63.69, QED 0.48
Compound (SMILES): O=c1ccc2ccc(Oc3nc(Nc4ccc(N5CCC(N6CCCCC6)CC5)c(F)c4)nc4ccsc34)cc2[nH]1
InChIKey: QJAYBSRSVRQCAB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 570.69, ALogP 6.66, HBA 8, HBD 2, PSA 86.38, QED 0.24
Compound (SMILES): O=S(=O)(/C=C/c1ccccn1)c1ccc(F)cc1
InChIKey: RJDRVXVQWOSTEU-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 3102 nM (pChEMBL 5.510000228881836)
Descriptors: MW 263.29, ALogP 2.67, HBA 3, HBD 0, PSA 47.03, QED 0.8
Compound (SMILES): CCC(=O)N(Cc1ccc(C)cc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: IRCOQIHJSJQISO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 529.7, ALogP 5.31, HBA 3, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): Cc1cc(/C=N/O)c(O)c(CNc2ncccc2OCc2ccccc2)c1
InChIKey: VXQLYEUGDRVWPG-ZMOGYAJESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as decrease in enzyme activity incubated for 30 mins by Ellman's method
Measurement: IC50 = 96700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 363.42, ALogP 4.09, HBA 6, HBD 3, PSA 86.97, QED 0.33
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)c(Cl)c2)Cc2ccc(O)cc21
InChIKey: LLLQGVXARYAWOL-VZUCSPMQSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 75380 nM (pChEMBL 4.119999885559082)
Descriptors: MW 305.16, ALogP 4.52, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): O=C1Nc2ccc(NC(=O)N3CCOCC3)cc2/C1=C\c1ccc(O)cc1
InChIKey: MODFAKLVRCHTCO-GZTJUZNOSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.39, ALogP 2.75, HBA 4, HBD 3, PSA 90.9, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(COc2ccc(-c3csc(N4N=C(c5ccccc5)/C(=N/Nc5nccs5)C4=O)n3)cc2)cc1
InChIKey: BLSYFTDQEYJXKP-MKCFTUBBSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human full length His-tagged BAX expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 min followed by FITC-BIM addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 = 537.8 nM (pChEMBL 6.269999980926514)
Descriptors: MW 595.67, ALogP 5.18, HBA 11, HBD 3, PSA 141.4, QED 0.16
Compound (SMILES): Cc1c(N2CCCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIKey: NSGXAKNMXJAYCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 558.9, ALogP 6.33, HBA 4, HBD 2, PSA 82.53, QED 0.34
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)Nc1cccc2[nH]c(=O)ccc12
InChIKey: UFHIPPKVVCUJTD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 445.38, ALogP 4.19, HBA 4, HBD 3, PSA 91.81, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-c3cc4ccc(O)cc4oc3=O)cc2)cc1
InChIKey: WXDMESLDXVYBQW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 358.35, ALogP 4.53, HBA 4, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): CCN(CC)CCCNC(=O)c1cn(-c2ccc(C)cc2)nn1
InChIKey: KGQVFKLLPWTZHM-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 315.42, ALogP 2.04, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3Cl)c3ccccc32)nc1N
InChIKey: KJNIITLYGBYHAO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 437.89, ALogP 3.43, HBA 8, HBD 2, PSA 125.18, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)c5cccc(F)c5)c4)ncnc3c2)cn1
InChIKey: OHRDRJMYECUEOL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 438.47, ALogP 5.17, HBA 6, HBD 2, PSA 84.73, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4cncnc4)nc3n(C(C)C)c2=O)nc1
InChIKey: GNQIYLLYSLCKHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.53, ALogP 2.03, HBA 11, HBD 1, PSA 145.51, QED 0.43
Compound (SMILES): c1cnn2ncc(-c3ccnc4[nH]c(C5CCNC5)cc34)c2c1
InChIKey: QFPDYVCUELOMKG-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 304.36, ALogP 2.35, HBA 5, HBD 2, PSA 70.9, QED 0.6
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2c1CN(Cc1ccccc1)CC2
InChIKey: JLTOKYITZFKNAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.52, ALogP 3.01, HBA 6, HBD 2, PSA 72, QED 0.72
Compound (SMILES): COc1ccc(-c2c3c(nn2C)C(=O)N(c2ccc(-c4ccon4)cc2)C3C2CCCCC2)cc1
InChIKey: IDXTUXLRJJOLHC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 6.03, HBA 6, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccc(C(=O)O)cc3)cc12)c1ccccc1
InChIKey: TXFHAZRNQGAISB-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 358.4, ALogP 4.5, HBA 4, HBD 3, PSA 90.9, QED 0.49
Compound (SMILES): Cc1ccc(N/N=C2\CC[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5[C@@H]([C@@]6(C)CCCC(C)(C)O6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
InChIKey: OHSGYGSNCPPIKA-IJMUJFHTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 562.88, ALogP 9.16, HBA 4, HBD 2, PSA 53.85, QED 0.36
Compound (SMILES): Cc1nn(C)cc1NC(=O)C1(NC(=O)Nc2ccc(Br)cc2)CCCC1
InChIKey: XHNPNLAVXLTWBN-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 420.31, ALogP 3.56, HBA 4, HBD 3, PSA 88.05, QED 0.71
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(O[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: FXESDNFFQIPNSO-YLNUKYHNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 491.53, ALogP 4.67, HBA 5, HBD 1, PSA 57.28, QED 0.49
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-c4cccnc4)cc(C)nc23)c1Cl
InChIKey: RBIKDRQMNHWJAA-QHCPKHFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL17A secretion after 72 hrs by ELISA
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 585.51, ALogP 5.39, HBA 6, HBD 1, PSA 101.49, QED 0.31
Compound (SMILES): N[C@@H]1CCCN(c2cc(Nc3cc[nH]n3)n3nccc3n2)C1
InChIKey: AGXRHXCOACBRFK-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 298.35, ALogP 1.12, HBA 7, HBD 3, PSA 100.16, QED 0.67
Compound (SMILES): CCCN(CCC)C[C@@H](C)NC(=O)c1ccc(-c2nc(C(F)(F)F)no2)cc1
InChIKey: TVKINPHWFZJRCN-CYBMUJFWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.43, ALogP 4, HBA 5, HBD 1, PSA 71.26, QED 0.69
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: MPOFVTWEDAZVQP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 359.35, ALogP 4.78, HBA 1, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)cc3C2=O)C(=O)N1
InChIKey: XHIXVAPOWPNHBP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 628.59, ALogP 1.33, HBA 11, HBD 3, PSA 190.42, QED 0.15
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCN(C)C)cc32)c1C
InChIKey: VBPDEHRSGBYGIY-PGMHBOJBSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 451.62, ALogP 3.3, HBA 4, HBD 3, PSA 80.47, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)CC1SCCNC1=O
InChIKey: REOXVRQZJMCZKK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd = 160000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 280.35, ALogP 1.26, HBA 4, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CC(C3CCCCCC3=O)C2=O)cc1
InChIKey: WGSLQLRGHUDUEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 364.42, ALogP 1.36, HBA 5, HBD 1, PSA 114.61, QED 0.64
Compound (SMILES): Cc1noc2ccc(-c3nc4ccc(N5CCOCC5)cc4n3Cc3ccccc3)cc12
InChIKey: GIXDMRRHYXQMMA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 424.5, ALogP 5.04, HBA 6, HBD 0, PSA 56.32, QED 0.4
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@H]2CCN(CCCc3noc4ccccc34)C2)c1
InChIKey: SYYIAXPMUWTBLV-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 399.52, ALogP 3.12, HBA 5, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)N1CCCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: WFBJQCJVXAHYAP-VMPREFPWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 572.71, ALogP 3.11, HBA 5, HBD 3, PSA 116.84, QED 0.29
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc(C)c(C)c1OC)[C@@H](C(=O)Oc1ccccc1)[C@@](C)(O)[C@@H](C)C2
InChIKey: AAFSWZVIMJNAQQ-HBMMOJBUSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of TAMRA-NPFF from human NPFFR2 expressed in CHO-K1 cells preincubated for 15 mins followed by GTPgammaS addition and measured after 15 to 120 mins by competitive binding assay
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 520.62, ALogP 5.64, HBA 7, HBD 1, PSA 83.45, QED 0.33
Compound (SMILES): CCCC[C@](C)(CO)Nc1nc(N)nc2cc(Cl)cnc12
InChIKey: QKMYHDMZQKIQAL-CQSZACIVSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 309.8, ALogP 2.61, HBA 6, HBD 3, PSA 96.95, QED 0.76
Compound (SMILES): CC(=O)N1Cc2ccc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)nc2C1
InChIKey: ATISQPFZANBMFU-SCLBCKFNSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: OGA Enzyme Assay: The OGA enzyme catalyses the removal of O-GlcNAc from nucleocytoplasmic proteins. To measure this activity Fluorescein di-N-acetyl-β-N-acetyl-D-glucosaminide (FD-GlcNAc, Kim, Eun Ju; Kang, Dae Ook; Love, Dona C.; Hanover, John A. Carbohydrate Research (2006), 341(8), 971-982) is used as a substrate at a final concentration of 6.7 μM. This fluorogenic substrate becomes fluorescent upon cleavage by OGA, so that the enzyme activity can be measured by the increase in fluorescence detected at 535 nm (excitation at 485 nm).The assay buffer is prepared to give a final concentration of 50 mM H2NaPO3-HNa2PO3, 0.01% bovine serum albumin and 0.01% Triton X-100 in water, at pH 7. Compounds to be tested are diluted in pure dimethyl sulfoxide (DMSO) using ten point concentration response curves. Maximal compound concentration in the reaction mixture is 30 or 1 μM. Compounds at the appropriate concentration are pre-incubated with OGA enzyme for 30 minutes before the reaction is started by the addition of substrate. The final enzyme concentration is 3.24 nM or 0.5 nM, for the 30 or 1 μM maximal compound concentration, respectively. Reactions are allowed to proceed for 60 min at room temperature. Then, without stopping the reaction, fluorescence is read. IC50 values are calculated by plotting the normalized data vs. log of the compound and fitting the data using a four parameter logistic equation.
Measurement: IC50 = 0.214 nM (pChEMBL 9.670000076293945)
Descriptors: MW 440.54, ALogP 4.04, HBA 6, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): Cc1ncc(-c2c(N)nn3ccc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)nc23)o1
InChIKey: CPFYQQLJCOBCAL-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 428.5, ALogP 4, HBA 7, HBD 1, PSA 102.55, QED 0.53
Compound (SMILES): C#CCN1CCCC(COC(=O)Nc2ccc(C(C)C)cc2)C1
InChIKey: VAGGJGRIOBVXEQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 2857 nM (pChEMBL 5.539999961853027)
Descriptors: MW 314.43, ALogP 3.7, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)[C@@H]1C(F)(F)C12CCN(S(N)(=O)=O)CC2
InChIKey: GFLKORPMBVPPDB-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of recombinant human AChR alpha7 expressed in HEK cells co-expressing RIC-3 at -60 mV holding potential treated for 58 sec followed by acetylcholine applied for 1 sec measured potentiation effect by automated patch clamp electrophysiological method
Measurement: EC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 409.84, ALogP 1.84, HBA 4, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): O=C(O)C(=O)Nc1nc(Oc2ccccc2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: VBDXIBNOANMJOI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 433.45, ALogP 4.36, HBA 6, HBD 3, PSA 117.62, QED 0.4
Compound (SMILES): O=C(Nc1nc(=O)n(CCOCP(=O)(O)O)s1)c1ccccc1
InChIKey: OXVLPYMSYIYPOB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.3, ALogP 0.71, HBA 7, HBD 3, PSA 130.75, QED 0.49
Compound (SMILES): CCOc1cccc(CN2[C@H]3CCn4c(nc5cc(C(=O)O)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2nc(Cl)ccc23)c1
InChIKey: UMVNJUCFYCNWHI-BIQPUALYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: AlphaScreen Assay: 15 μL of compound in 20% DMSO (serial pre-dilutions of compound are done in 100% DMSO) is pipetted to the wells of a white OptiPlate-96 (Perkin Elmer). A mix consisting of 20 nM GST-MDM2 protein (aa 23-117) and 20 nM biotinylated p53 wt peptide (encompassing aa 16-27 of wt human p53, amino acid sequence QETFSDLWKLLP-Ttds-Lys-Biotin, molecular weight 2132.56 g/mol) is prepared in assay buffer (50 mM Tris/HCl pH 7.2; 120 mM NaCl; 0.1% bovine serum albumin (BSA); 5 mM dithiothreitol (DTT); 1 mM ethylenediaminetetraacetic acid (EDTA); 0.01% Tween 20). 30 μL of the mix is added to the compound dilutions and incubated for 15 min at rt while gently shaking the plate at 300 rounds per minute (rpm). Subsequently, 15 μL of premixed AlphaLISA Glutathione Acceptor Beads and AlphaScreen Streptavidin Donor Beads from PerkinElmer (in assay buffer at a concentration of 10 μg/mL each) are added and the samples are incubated for 30 min at rt in the dark (shaking 300 rpm). Afterwards, the signal is measured in a PerkinElmer Envision HIS Multilabel Reader using the AlphaScreen protocol from Perkin Elmer.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 672.54, ALogP 6.98, HBA 7, HBD 2, PSA 109.58, QED 0.19
Compound (SMILES): NCc1ccc(-c2cc(Cl)c(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c(Cl)c2)cc1
InChIKey: SSZPYADICZBEPG-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.26, ALogP 6.68, HBA 2, HBD 2, PSA 54.7, QED 0.38
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[S@@]4(=O)=NCCCCN4C(N)=N3)c2)nc1
InChIKey: KJBWPUVDNODFAY-AUSOSSAASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells harboring APP assessed as reduction in amyloidbeta 40 level measured after 18 to 20 hrs by AlphaLISA Assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.51, ALogP 2.32, HBA 7, HBD 2, PSA 136.83, QED 0.7
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(Cc1ccccc1)C(=O)O
InChIKey: VHNKWTJRDBTSID-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5 days by spectrophotometric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.51, ALogP 1.44, HBA 10, HBD 4, PSA 171.91, QED 0.23
Compound (SMILES): CCCC[C@H](CO)Nc1cc(N)nc2ccccc12
InChIKey: ILKNYUIUUMUPMV-LLVKDONJSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 3, PSA 71.17, QED 0.75
Compound (SMILES): Fc1ccc(OCCCN2CCn3c(nc4ccccc43)C2)cc1F
InChIKey: SAOCQANUWUVHHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 343.38, ALogP 3.6, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: JZGLECLGVQRPPI-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.34, ALogP 2.57, HBA 6, HBD 1, PSA 86.11, QED 0.72
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C#N)(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: IOSDCAPQULDBRE-PTXBDFQUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor by scintillation counting method
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.53, ALogP 4.51, HBA 5, HBD 2, PSA 82.71, QED 0.71
Compound (SMILES): CCCCc1noc(CC2c3cccc(C)c3S(=O)(=O)N2C(=O)c2cccc(C(F)(F)F)c2)n1
InChIKey: BOZOOQCBHOFXBE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 in HEK-Blue hNOD1 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with lauroyl-gamma-D-Glu-mDAP for 20 hrs by spectrophotometer method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 493.51, ALogP 4.87, HBA 6, HBD 0, PSA 93.37, QED 0.49
Compound (SMILES): C[C@@H](c1nnc(-c2ccc(Cl)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: JZHDATCXUIGYKM-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.93, ALogP 7.15, HBA 4, HBD 0, PSA 51.81, QED 0.34
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(N)(=O)=O)CC3)cc2)nc2sccc12
InChIKey: WTHHTULGDNIPBZ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 561.69, ALogP 4.71, HBA 9, HBD 2, PSA 137.47, QED 0.31
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(NC3CCC3)C(=O)N4)ncnc21
InChIKey: WWASZRLKXAUNIT-VWLOTQADSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 454.54, ALogP 3.59, HBA 8, HBD 2, PSA 110.51, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\c1ccc(N3CCN(C)CC3)c(O)c1)OC2=O
InChIKey: LNZQLQXXBOLTHX-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 396.44, ALogP 2.83, HBA 7, HBD 1, PSA 71.47, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(NC(=O)NC3CCCCC3)cc2-c2ccccc2)cc1
InChIKey: ODKUJIHEBPCFNC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant human COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 439.54, ALogP 3.64, HBA 5, HBD 3, PSA 119.11, QED 0.56
Compound (SMILES): Fc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)cc1
InChIKey: CUKUYKASAFKELR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 488.57, ALogP 6.57, HBA 4, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): Oc1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIKey: HECIYRGCNLFBSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 255.24, ALogP 1.98, HBA 7, HBD 2, PSA 96.96, QED 0.74
Compound (SMILES): C=CC(=O)NCc1ccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIKey: CEQCQJCJVFCCHG-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.49, ALogP 3, HBA 6, HBD 3, PSA 117.07, QED 0.33
Compound (SMILES): C#Cc1ccc(C(=O)NO)s1
InChIKey: KPBJLFAWHZIGBH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using acetylated lysine as substrate incubated for 20 mins by Lineweaver-Burk double-reciprocal plot analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 167.19, ALogP 0.85, HBA 3, HBD 2, PSA 49.33, QED 0.37
Compound (SMILES): CCN1CCC2(CC1)OCCN2C(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: GTUGITYQUQSYPW-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 420.31, ALogP 3.39, HBA 5, HBD 0, PSA 58.81, QED 0.76
Compound (SMILES): CC[C@@H](Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O)c1ccccc1
InChIKey: CQAWZWSXZWSVSN-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 402.5, ALogP 4, HBA 5, HBD 2, PSA 76.02, QED 0.63