lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2cccnc2)cc1
InChIKey: KNFHOROBUAAWEH-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 403.53, ALogP 3.65, HBA 6, HBD 1, PSA 63.17, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(Cc5ccccc5)CC4)n3)nn2)cc1
InChIKey: MGKLBRXGMXYQKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 506.59, ALogP 1.61, HBA 10, HBD 1, PSA 132.36, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccncc1
InChIKey: NTBUMLZMOKIPLL-ODOXVIPUSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Competitive inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate by fluorometric enzyme assays
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 571.67, ALogP 4.83, HBA 5, HBD 2, PSA 105.23, QED 0.25
Compound (SMILES): Cc1noc(C)c1-c1nc(OCC2CCNCC2)cnc1-c1ccc(CN)cc1
InChIKey: UJSWSUUERHZSPI-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.49, ALogP 3.25, HBA 7, HBD 2, PSA 99.09, QED 0.66
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(C#CCNC(=O)CCCCO)ccc2N2CCN(C)CC2)c1Cl
InChIKey: NAVJRMICJNPOSB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 147.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 530.04, ALogP 3, HBA 6, HBD 4, PSA 110.93, QED 0.24
Compound (SMILES): Cc1nc(C2CCOCC2)n2c1cnc1ccc(-c3cncc(C(F)F)c3)cc12
InChIKey: FUCGVOYZRSDCPC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 394.43, ALogP 5.08, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(-c4ccccc4OC)c(=O)oc3c2)CCCC1
InChIKey: URFRZPICTVFLHE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.52, ALogP 6.48, HBA 4, HBD 0, PSA 48.67, QED 0.42
Compound (SMILES): N#Cc1cccc(-c2ccc3[nH]c(C(=O)NCC4CCNCC4)cc3c2)c1
InChIKey: MHEKBXFVMUZVQF-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 358.45, ALogP 3.44, HBA 3, HBD 3, PSA 80.71, QED 0.67
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(-c4nnn[nH]4)cc3s2)c(Cl)c1Cl
InChIKey: KNMVXMHCKCETBH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 500.37, ALogP 5.25, HBA 7, HBD 3, PSA 121.47, QED 0.29
Compound (SMILES): C=CCn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21
InChIKey: XBVPAGLILYEOGS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using DabcylKTSAVLQSGFRKME-Edans amide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 hrs by FRET analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 312.76, ALogP 4.09, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(OC)cc4)c(=O)n(C)c3n2)cc1
InChIKey: RXINECZBKGCLEK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.58, ALogP 4.47, HBA 8, HBD 1, PSA 81.51, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LBFGETHDODNFOE-RIPQPARXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1, Ile8] from recombinant human AT1R transfected in human HEK293 cells incubated for 2 hrs by liquid scintillation counter analysis
Measurement: IC50 = 72550 nM (pChEMBL 4.139999866485596)
Descriptors: MW 1072.23
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1O
InChIKey: SCHCQZKKFVETHG-LHYGDETCSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 573.48, ALogP 2.93, HBA 10, HBD 4, PSA 164.73, QED 0.28
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccccc1Cl)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: LEGOKNATDVFGNL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 530.11, ALogP 5.4, HBA 3, HBD 2, PSA 61.44, QED 0.37
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN3CCCC3)c(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: KYCXTJMVVNMQTH-CGMFSFEBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 511.75, ALogP 6.52, HBA 5, HBD 3, PSA 73.16, QED 0.26
Compound (SMILES): O=C(O)c1ccc(-c2ccnc3ccccc23)cc1C1CCCC1
InChIKey: CPATWHLHNLJLTB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 317.39, ALogP 5.26, HBA 2, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): COc1ccc(F)cc1[C@@H]1C[C@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-FXAWDEMLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): O=C(O)CNC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: JVOWITIVVBKLFV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 387.74, ALogP 3.75, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): O=C(c1ccc(CNCCO)cc1)N1CCc2c(-c3ccc4c(c3)OCCO4)cccc21
InChIKey: UYSFKWSNDJPWTB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.5, ALogP 3.41, HBA 5, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)NCc7cccs7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LCCHNAQVUVUNOP-KACSAZHBSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1006.31
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@H](Oc3ccnc4ccccc34)C[C@@H]21
InChIKey: UAXPPQPDGOMVPD-LDFOQBSTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expressed in Escherichia coli using tryptophan as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by RFMS assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.94, ALogP 5.5, HBA 3, HBD 1, PSA 51.22, QED 0.57
Compound (SMILES): Cc1cc(-c2c(C)n[nH]c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: RPUSHJJGPFEFGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.49, ALogP 4.34, HBA 7, HBD 1, PSA 88.14, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1.Cl
InChIKey: HCVKAASHSQXMTC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 473.62, ALogP 3.15, HBA 5, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNCC(O)CO)n2)cn1
InChIKey: VOAOOXYLFSEYHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 151.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.39, ALogP 1.25, HBA 9, HBD 5, PSA 139.01, QED 0.37
Compound (SMILES): O=C(CN1CCC2C(CCCN2C(=O)c2cccc(Cl)c2)C1)Nc1ccc(F)cc1
InChIKey: PHOIXKNPWSHKQY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 429.92, ALogP 4.04, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: DTRVIQSSPLXTID-HPGBDJQBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 712.57, ALogP 9.57, HBA 5, HBD 1, PSA 88.96, QED 0.19
Compound (SMILES): CCOC(=O)C(Nc1cccc(S(N)(=O)=O)c1)C(=O)c1ccccc1
InChIKey: WEICKRYAHQBIII-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1566 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.41, ALogP 1.56, HBA 6, HBD 2, PSA 115.56, QED 0.44
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(C(C)(C)C)s2)n3C)C1
InChIKey: GAYWNNJZSJFFME-LBPRGKRZSA-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 p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 413.55, ALogP 3.21, HBA 8, HBD 1, PSA 88.83, QED 0.71
Compound (SMILES): Cc1c(F)ccc2c(-c3ccc4ccccc4n3)c[nH]c12
InChIKey: WPGSHVBXCQATOU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 276.31, ALogP 4.83, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CDXYAIIHLIUNLC-CGUOMVHUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 832.97, ALogP -1.37, HBA 11, HBD 12, PSA 321.95, QED 0.04
Compound (SMILES): CCc1cccc(CC)c1-n1c(CC2CCNC2)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: YLIPAUOMDZKEOW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 616.23, ALogP 5.6, HBA 7, HBD 2, PSA 79.26, QED 0.27
Compound (SMILES): Cc1nccn1-c1ccc(C(c2cc3c(cc2O)OCO3)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1
InChIKey: QQAVVJMLPDMAFP-OEPVSBQMSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 492.58, ALogP 4.3, HBA 8, HBD 2, PSA 98.08, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1
InChIKey: CEQIVTKDMUURDY-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.95, ALogP 4.84, HBA 8, HBD 1, PSA 107.71, QED 0.36
Compound (SMILES): CCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIKey: JOMUPPBQAZTNGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 394.51, ALogP 5.87, HBA 4, HBD 0, PSA 48.67, QED 0.45
Compound (SMILES): CN(C)CC1(COc2nc(N3CC4CCC(C3)N4)c3cc(F)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1
InChIKey: FHSIXLLEHGTEPP-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant his-tagged KRAS G12D mutant (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of GDP-GTP exchange rate in presence of recombinant SOS1/GMPPNP incubated for 1 hr by BODIPY fluorescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 545.63, ALogP 5.1, HBA 7, HBD 2, PSA 73.75, QED 0.34
Compound (SMILES): Cc1ccc(COc2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2)cc1
InChIKey: BSYXWTUKDYLJAS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 361.4, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc21
InChIKey: LSVFBVIPBGBAEI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 300.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.59, ALogP 4.57, HBA 7, HBD 1, PSA 73.83, QED 0.72
Compound (SMILES): Fc1ccc(OCc2cccc(-c3nnn[nH]3)c2)c(Cl)c1
InChIKey: JAKMNMUAZUSPAB-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 304.71, ALogP 3.24, HBA 4, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): O=c1cc(Cn2cc(COc3ccc4c(c3)OCO4)nn2)occ1O
InChIKey: AOCDWCUNRAFBFY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 343.3, ALogP 1.29, HBA 9, HBD 1, PSA 108.84, QED 0.74
Compound (SMILES): Cc1ncc(-c2cc(O[C@@H]3CCN(C(=O)C4CC4)C3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: FUDMGPWQXMKGKI-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 470.55, ALogP 2.06, HBA 6, HBD 2, PSA 117.7, QED 0.67
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cn[nH]c1)CC2
InChIKey: GBJCHAPMFJOJNH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 331.81, ALogP 2.23, HBA 4, HBD 2, PSA 73.91, QED 0.88
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)cc(F)c43)C[C@@H]21
InChIKey: AISFDGSJTOZJQL-PXFYCIBDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc[nH]3)CC2)cc1
InChIKey: PIQOCEGSWLPJKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 362.41, ALogP 0.26, HBA 4, HBD 2, PSA 116.57, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C)n(S(=O)(=O)Oc3ccccc3Cl)n2)cc1
InChIKey: AANGRZCRYIIUFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 362.84, ALogP 3.99, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)O)nn1C1CCCC1.Cl
InChIKey: JHDIYUADKHLSCP-FYZYNONXSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 498.62, ALogP 4.13, HBA 7, HBD 2, PSA 105.92, QED 0.48
Compound (SMILES): C=Cc1cnc(Nc2cccc(N3CCOCC3)c2)nc1-c1sc(NC)nc1C
InChIKey: KEMDKRATVFSGJN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 408.53, ALogP 4.17, HBA 8, HBD 2, PSA 75.2, QED 0.63
Compound (SMILES): Cl.NCc1ccc(NC(=O)c2ccc3ccccc3c2O)cc1
InChIKey: HSLKONMQKCLMFU-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of KLK6 (unknown origin) assessed as release of AMC fluorescent product using Boc-QAR-AMC as substrate incubated for 30 mins by microplate reader
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 292.34, ALogP 3.26, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)c(F)c1
InChIKey: BODLIHUBSYQAEF-GGYWPGCISA-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 HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.71, ALogP 7.22, HBA 6, HBD 2, PSA 80.32, QED 0.19
Compound (SMILES): Cl.Nc1cccc2c(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cccc12
InChIKey: VXEAIFZECBAVGY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.51, ALogP 4.07, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(CN2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: KIQFINNMUMHBBQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 325.37, ALogP 1.9, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): c1ccc2c(-c3ccc4ccncc4c3)c[nH]c2c1
InChIKey: ZPKBFYQQCDCKTK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 244.3, ALogP 4.38, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCNC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: GFVONONAIXMHFG-IEZKXTBUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 502.68, ALogP 2, HBA 6, HBD 4, PSA 124.76, QED 0.35
Compound (SMILES): CCCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1
InChIKey: GSOTUIQSEALUDT-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 113.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 429.59, ALogP 3.67, HBA 7, HBD 1, PSA 80.12, QED 0.39
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CCN5CCOCC5)c4c3)c[nH]c2c1
InChIKey: VNNXDKKIUGLBRY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 347.42, ALogP 2.91, HBA 5, HBD 1, PSA 58.97, QED 0.62
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2ccc(-c3ccc(F)cc3)cc12
InChIKey: AQQFYXYGYOHGBL-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.43, ALogP 3.7, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): COc1cc2c(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: BZYQCFUKLXJLGU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 615.74, ALogP 4.91, HBA 11, HBD 3, PSA 138.11, QED 0.11
Compound (SMILES): Nc1nc(CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(-c2ccccc2OCc2ccccc2)s1
InChIKey: DFSCWYDGUJKNEW-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor by cell free assay
Measurement: IC50 = 7813 nM (pChEMBL 5.110000133514404)
Descriptors: MW 580.39, ALogP 3.9, HBA 10, HBD 5, PSA 207.96, QED 0.14
Compound (SMILES): O=C1NC(=O)C(c2ccccc2C(F)(F)F)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: PPPQSZANMVLVPR-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.17, ALogP 4.2, HBA 4, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)NNC(=S)Nc1ccccc1
InChIKey: HSEJNGQSFXATBM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) by colorimetric assay
Measurement: IC50 = 8.407 nM (pChEMBL 8.069999694824219)
Descriptors: MW 443.53, ALogP 3.01, HBA 5, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-n1cncn1
InChIKey: SQPSDAPFQAPWLE-GFCCVEGCSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 303.37, ALogP 1.59, HBA 6, HBD 2, PSA 95.06, QED 0.84
Compound (SMILES): O=C(NCC1CCCCC1)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: APIZUQCKMTVOHO-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 428.36, ALogP 6.16, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccccc1CN1CCP(=O)(O)[C@](CCCCN)(C(=O)O)C1
InChIKey: IUPWHEVNFCKRAD-FQEVSTJZSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.45, ALogP 3.14, HBA 6, HBD 3, PSA 121.68, QED 0.39
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1OCc1cccc(C(=O)O)c1F
InChIKey: OYHLQUKEPNAYDV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 328.26, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCCCC(Oc1cc(N(C)c2nc(C)nc3ccccc23)ccc1OC)C(=O)NO
InChIKey: WAXIJYQPSKCFCV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.5, ALogP 4.16, HBA 7, HBD 2, PSA 96.81, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-n3cccc3)cc2)c2cc3c(cc2O)OCO3)C1
InChIKey: IZKRGDLDSZFPAF-OEPVSBQMSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.56, ALogP 4.6, HBA 7, HBD 2, PSA 85.19, QED 0.56
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)c(I)c1)c1ccc(N)cc1
InChIKey: IWTMLEDJYRASBF-YBFXNURJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 393.23, ALogP 3.34, HBA 3, HBD 2, PSA 67.48, QED 0.36
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(OCCCCC(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: KQJPYDYQHXQVJC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508.57, ALogP 5.99, HBA 7, HBD 2, PSA 115.43, QED 0.21
Compound (SMILES): Cc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: DRCWJTXHIZFXIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 242.33, ALogP 1.79, HBA 3, HBD 2, PSA 43.95, QED 0.84
Compound (SMILES): NCC1(c2ccc(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(F)(F)F)cc5)nn4)c3)cc2)CC1
InChIKey: KIIONKQSHOKUHZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 478.47, ALogP 5.31, HBA 5, HBD 2, PSA 94.03, QED 0.39
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccccc2)nc2[nH]cc(F)c12)S(C)(=O)=O
InChIKey: ZCDTXOODWTWGQL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 441.49, ALogP 3.24, HBA 7, HBD 3, PSA 115.9, QED 0.4
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nnc(-c2ccc(CNCCO)cc2)o1
InChIKey: IQXPNPRJINIOKF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.5, ALogP 4.23, HBA 7, HBD 2, PSA 89.64, QED 0.41
Compound (SMILES): O=C(NC(c1ccccc1)c1cccc(OCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIKey: RRQFTUAAVVMABW-MROBMTMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 682.86, ALogP 6.19, HBA 8, HBD 5, PSA 136.15, QED 0.08
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2CCN3C(=O)C2CCOCC2)c(=O)[nH]1
InChIKey: WVFZELSHEYYDNN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 404.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 584.72, ALogP 3.74, HBA 6, HBD 2, PSA 103.97, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(CCN(CCCN2CCCC2)C(=O)OC(C)(C)C)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: OGOZVJBWQHSESS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 763.77, ALogP 9.06, HBA 9, HBD 2, PSA 118.15, QED 0.12
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)N(C)C)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: CIHLHEVBSNHLMI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.07, ALogP 6.42, HBA 5, HBD 0, PSA 55.2, QED 0.3
Compound (SMILES): O=c1cc(/C=C/c2ccc(OCCCN3CCCCC3)cc2)occ1O
InChIKey: DDPQKSXMMBFABL-JXMROGBWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 355.43, ALogP 3.77, HBA 5, HBD 1, PSA 62.91, QED 0.77
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@H]2c1ccccc1
InChIKey: KOFKOZKOBAHQAQ-RQOBALISSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 392.46, ALogP 2.07, HBA 4, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(Cl)c(Cl)cc32)cc1
InChIKey: GXZOKLQVFRUCLC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using RHKKAc fluorogenic peptide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 351.23, ALogP 4.07, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CC(=O)NC(=O)[C@H](CCNC(=N)N)NC(=O)[C@@H]1CC(=O)NCCC[C@@H](C(=O)NCCN2CCN(CCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VDXVZLQXPJDGSZ-QCEVHHGWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 900.1, ALogP -0.21, HBA 12, HBD 9, PSA 266.53, QED 0.08
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NNc1ccc(C(N)=O)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: WMQSDSNZCUBDNK-SANMLTNESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 488.59, ALogP 4.25, HBA 5, HBD 4, PSA 122.55, QED 0.21
Compound (SMILES): CN(CCCC(F)(F)F)c1nccc(-c2cnn3ncccc23)n1
InChIKey: FYFXCMSYSRGGCR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.32, ALogP 2.97, HBA 6, HBD 0, PSA 59.21, QED 0.72
Compound (SMILES): O=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)n1ccc2cc(Br)cnc21
InChIKey: RAIOVCAKDZWCKK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 425.22, ALogP 2.65, HBA 7, HBD 1, PSA 124.2, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C(/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: KZASMNJAPQGSMC-ATJXCDBQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 283.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 457.53, ALogP 1.94, HBA 6, HBD 2, PSA 135.76, QED 0.41
Compound (SMILES): CCC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: QPFFUOYDTULCKV-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 364.42, ALogP 2.78, HBA 5, HBD 0, PSA 69.93, QED 0.61
Compound (SMILES): CCC(C)Nc1nc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: INFIEOFPNMPPOP-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 178.2 nM (pChEMBL 6.75)
Descriptors: MW 401.56, ALogP 4.14, HBA 7, HBD 2, PSA 71.54, QED 0.69
Compound (SMILES): COc1ccc(CNc2ccc3nc4n(c(=O)c3c2)CCC4)c(O)c1
InChIKey: JFABMAWFPIKNHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.38, ALogP 2.67, HBA 6, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): CC(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)N4CCNCC4)c3)C2)cc1.Cl
InChIKey: UXTODESYQIOQPV-VQIWEWKSSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 506.69, ALogP 3.93, HBA 5, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4)CC3)noc2c1
InChIKey: XOGYORIOPYTSDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 437.56, ALogP 5.21, HBA 5, HBD 0, PSA 41.74, QED 0.45
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCN/C(=N\C#N)Nc4cccnc4)cc23)c1
InChIKey: MBJLGAXTBLLONX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide and pyrophosphate as substrate incubated for 60 mins and measured for 30 mins at 5 mins interval by colorimetric assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 520.6, ALogP 4.85, HBA 8, HBD 3, PSA 129.37, QED 0.08
Compound (SMILES): O=C(O)c1cc(NC(=O)c2cc3cc([N+](=O)[O-])c(O)c(O)c3oc2=O)ccc1O
InChIKey: HPGNOOCSYIWDSU-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 RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 402.27, ALogP 1.77, HBA 9, HBD 5, PSA 200.44, QED 0.14
Compound (SMILES): COc1cc(C(=O)O)nc2c(C)c3nc(C(=O)O)cc(OC)c3cc12
InChIKey: XMUNUPSBFVDIGA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 342.31, ALogP 2.51, HBA 6, HBD 2, PSA 118.84, QED 0.69
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CN
InChIKey: YIYBWKUCWILMEF-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.63, ALogP 3.54, HBA 5, HBD 3, PSA 117.42, QED 0.47
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCCCCCOc5cccc6c5c5c(n6CCc6cccc(OC)c6)-c6ccccc6C5=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: ZDEBRSAIABNHOG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 820.99, ALogP 11.54, HBA 8, HBD 0, PSA 80.92, QED 0.09
Compound (SMILES): COCCn1cc(-c2cnc3ccc(N(CCNC(C)C)c4cc(OC)cc(OC)c4)cn3c2=O)cn1
InChIKey: PDVMHXKCVYBFOF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.61, ALogP 3.36, HBA 10, HBD 1, PSA 95.15, QED 0.31
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3cccnc3)cc2[nH]1
InChIKey: RNTHONMPSCROEU-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 334.42, ALogP 2.96, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): CN(C)CCCOc1ccc(/C=C/c2cc(=O)c(O)cn2C)cc1
InChIKey: RHRYMSVCIZFHBU-VMPITWQZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 328.41, ALogP 2.59, HBA 5, HBD 1, PSA 54.7, QED 0.79
Compound (SMILES): Nc1ncnc2c1c([C@@H]1CCCO1)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: NRQAURCOIDGAEQ-YUSZHSHMSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using 3' biotinylated RNA (UCUGGACUAAA) and 3H-SAM as a substrate preincubated for 5 mins followed by substrate addition incubated for 30 mins by scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 520.57, ALogP 3.3, HBA 10, HBD 2, PSA 120.78, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(F)cn(-c5cccc(C6(F)COC6)n5)c4n3)cc2)CC1
InChIKey: YWPFNMWBTFTQGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.52, ALogP 3.65, HBA 8, HBD 1, PSA 71.34, QED 0.47