lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccc3)c2)c1
InChIKey: DCGYPXFSNPCKGX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 534.58, ALogP 6.03, HBA 5, HBD 3, PSA 93.17, QED 0.24
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: UHMDEXRAFGLXEO-WDYNHAJCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 585.79, ALogP 6.54, HBA 6, HBD 2, PSA 100.21, QED 0.21
Compound (SMILES): CNC(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
InChIKey: YHYRUQPHDXKLHX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of human KDM3A preincubated for 15 mins followed by substrate addition and measured after 5 mins using H3(1-21)K9Me2-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 344.33, ALogP 0.7, HBA 6, HBD 5, PSA 140.65, QED 0.52
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(-c3ccccc3)[nH]c2=O)[nH]1
InChIKey: SOGLRFYVWLNDOX-IAPPQJPRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 557.74, ALogP 5.64, HBA 5, HBD 3, PSA 110.95, QED 0.24
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1C#N
InChIKey: JBKRLZPXWNTYBD-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 437.38, ALogP 4.67, HBA 5, HBD 1, PSA 87.88, QED 0.5
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(-c4ncco4)ccc3c2)[nH]1
InChIKey: DEPGTCNZKXMKRK-VPUSJEBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 568.72, ALogP 6.1, HBA 7, HBD 2, PSA 117.01, QED 0.2
Compound (SMILES): [2H]C([2H])(C1CCOCC1)N1CCC2(CC1)C[C@H]2CNc1ccc(-c2cc(F)cc(F)c2F)nn1
InChIKey: KRMYNVCNISSHTN-AZIOYXGJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using cocktail of isoform-specific probe substrate
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 446.52, ALogP 4.5, HBA 5, HBD 1, PSA 50.28, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PKYYZQOBCGJFPK-CURYUGHLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 314.39, ALogP 1.72, HBA 2, HBD 4, PSA 108.19, QED 0.37
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: KIGMIIUUZOKFLS-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in mouse AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 315.42, ALogP 2.68, HBA 3, HBD 2, PSA 77.12, QED 0.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSCc2ccccc2CSC[C@@H](C(N)=O)NC1=O
InChIKey: CVFOOTMEXJIPIT-ZQZJLAJUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1319.63
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCc1nnc(N)s1)c1ccccc1.Cl.Cl
InChIKey: YQZTUEBEBYMUAM-YQFADDPSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.45, ALogP 1.43, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): Fc1cc(Cl)ccc1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
InChIKey: KONITDZDOWUETL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.9, ALogP 4.82, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: RGKOSKZCLZXDJI-PTNGSMBKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 305.34, ALogP 2.56, HBA 4, HBD 2, PSA 62.72, QED 0.84
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCc2ccccc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QBGDRNYNMOZZEL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 380.48, ALogP 3.34, HBA 4, HBD 4, PSA 118.42, QED 0.41
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1ncnc2[nH]cnc12
InChIKey: VAZGOYCOZCCRPI-UGSOOPFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in c5a-stimulated mouse RAW264.7 cells assessed as reduction in AKT phosphorylation at S473 residue incubated for 30 mins
Measurement: IC50 = 571.05 nM (pChEMBL 6.239999771118164)
Descriptors: MW 475.92, ALogP 4.57, HBA 7, HBD 1, PSA 92.59, QED 0.41
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cccnc21
InChIKey: MOZNMVWRFLDSIK-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in human HEK293T cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment using furimazine as substrate by Nano-Glo live cell reagent assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 364.45, ALogP 2.66, HBA 4, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): Cc1nc2c(n1[C@@H]1C[C@H]3CC[C@@H](C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1)CCN(C(=O)C(C)C)C2
InChIKey: XADGEXPZZCPUIH-XUJYPJAKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 601.81, ALogP 6.03, HBA 6, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): CCCCCNC(=O)/N=C(\N)Nc1ccc(-c2sc(N)nc2C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QRFCQISFQDFZNQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 360.49, ALogP 3.33, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)C2(C#N)CC2)CCN31
InChIKey: UVNQICXVXBBWBT-AEFFLSMTSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes at 10 uM using amodiaquine as substrate preincubated for 10 mins followed by NADPH addition by LC/MS analysis
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 550.59, ALogP 5.29, HBA 7, HBD 1, PSA 94.38, QED 0.46
Compound (SMILES): Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccncc21
InChIKey: MBEHMHLXXRGWSZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel by patch clamp assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 465.96, ALogP 5.11, HBA 6, HBD 0, PSA 56.07, QED 0.4
Compound (SMILES): Fc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: IVYOKPXOCBBJJW-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was performed via time-resolved fluorescence resonance energy transfer (TR-FRET) LANCE assay (AD0262, PerkinElmer Life Science, Inc., Boston Mass.). Recombinant Chinese hamster ovary (CHO-K1) cells expressing human somatostatin SSTR4 cells (ES-524-CF, PerkinElmer Life Science, Inc., Boston Mass.) were thawed (37° C.), resuspended in 10 mL Hanks' balanced salt solution no phenol red (HBSS, Invitrogen, Carlsbad Calif.), and then centrifuged (150×g, 5 minutes). Cellular pellet resuspended in stimulation buffer containing HBSS 1×, HEPES 5 mM, Protease free BSA 0.1% (PerkinElmer), and 3-Isobutyl-1-methylxanthine 0.5 mM (pH 7.4) and seeded in 96-well plates at 4000 cells/well. LANCE cAMP assay was performed per manufacture instruction with assessment of respective compound, somatostatin-28 (Sigma-Aldrich Co., St. Louis, Mo.) as control agonist, against 5 μM forskolin, performed in triplicate across concentration curve. Fluorescence signal was measured at 20 hours (excitation 340 nm and emission 665 nm, 400-μs delay) via TR-FRET (FLUOSTAR Omega-F, BMG Labtech, Inc., Cary, N.C.). Data was calculated via GraphPad PRISM-5 software.
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.52, ALogP 4.63, HBA 4, HBD 2, PSA 75.18, QED 0.36
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(OC(F)F)c2C1=O
InChIKey: OUMVIVLVCKGULO-JWPZTYLUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 554.6, ALogP 3.76, HBA 8, HBD 3, PSA 135.08, QED 0.4
Compound (SMILES): COc1cccc(N2CCN(CC3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)CC2)c1
InChIKey: KFFGUGWWBZZWNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.3, HBA 8, HBD 0, PSA 63.19, QED 0.53
Compound (SMILES): Cn1ncc2cc(CN3CCC(OCc4ccc(F)c(F)c4)CC3)ccc21
InChIKey: RTCBVXFDQGRSDA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.43, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.68
Compound (SMILES): CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc43)cc(=O)oc2c1
InChIKey: VVBRRWCZJGFFJC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin MT2 receptor stably expressing in human HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins under dark condition by cAMP assay
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 505.57, ALogP 4.47, HBA 8, HBD 1, PSA 103.01, QED 0.33
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2ccccc2)cc1
InChIKey: PCVNESMTNLXHLQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorescent as substrate measured for 10 mins by fluorescence based microtiter plate assay
Measurement: IC50 = 49022 nM (pChEMBL 4.309999942779541)
Descriptors: MW 269.35, ALogP 3.07, HBA 3, HBD 3, PSA 53.16, QED 0.56
Compound (SMILES): CCCCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: BNEMOONNXBNRSX-PDGQHHTCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 393.44, ALogP 3.92, HBA 6, HBD 2, PSA 81.18, QED 0.55
Compound (SMILES): Cc1nnc(CCCN/C(N)=N/C(=O)NCC(C)C2CCCCC2)s1.O=C(O)C(F)(F)F
InChIKey: YGZFQTUDVGZKGM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.54, ALogP 2.61, HBA 4, HBD 3, PSA 105.29, QED 0.39
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)s1
InChIKey: UBELCIYBIARHIU-INIZCTEOSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 564.03, ALogP 2.84, HBA 12, HBD 4, PSA 189.07, QED 0.21
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3cccnc3)ccc2F)c1
InChIKey: VCHFZCHUEHQXSZ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 553.56, ALogP 5.56, HBA 6, HBD 3, PSA 106.06, QED 0.24
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2cccc3ccccc23)ccc1O
InChIKey: CQPTZSBTFPQERZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human KDM2A preincubated for 15 mins followed by substrate addition and measured after 30 mins using Biotin-H3(28-48)K36Me2 peptide as substrate by AlphaScreen-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 2.42, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): CN1c2ccccc2C(=O)N2[C@H](C(=O)Nc3ccc(C(=O)Nc4ccccc4N)cc3)Cc3c([nH]c4ccccc34)[C@@H]12
InChIKey: RXMOHINJKGQKDQ-IUDBTDONSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 556.63, ALogP 5.16, HBA 5, HBD 4, PSA 123.56, QED 0.23
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccncc3)c2)c1
InChIKey: HEXYKZQZIBBLLM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 535.57, ALogP 5.42, HBA 6, HBD 3, PSA 106.06, QED 0.27
Compound (SMILES): CCCCNC(=O)COc1ccc2c(c1)CCc1ccccc1C2NC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)O)cc1OC
InChIKey: VGHUFSKZTKPYED-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Binding affinity to human Sirt3 (118 to 399 residues) assessed as dissociation constant of ternary complex using acetylated MnSOD peptide as substrate in presence of OAADPr by short DNA nano levers based switchSENSE microfluid bio-chip analysis
Measurement: Kd = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 619.72, ALogP 5.12, HBA 8, HBD 3, PSA 149.26, QED 0.12
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3cccnc3)c2)c1
InChIKey: AOCZEQQKIIWUBU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 535.57, ALogP 5.42, HBA 6, HBD 3, PSA 106.06, QED 0.27
Compound (SMILES): Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br
InChIKey: XBWKZLBEUSPLFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.04, ALogP 2.44, HBA 3, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1cc3cc(O)cc(Cl)c3[nH]1)nn2C1CCOCC1
InChIKey: ZQEMGSHFLAOJBZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta preincubated for 15 mins followed by ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 384.83, ALogP 3.27, HBA 7, HBD 3, PSA 114.87, QED 0.49
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccccc3)ccc2F)c1
InChIKey: NIWMWYNGSALJGG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 552.57, ALogP 6.17, HBA 5, HBD 3, PSA 93.17, QED 0.22
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2ccccc2)ccc1O
InChIKey: FIYSGGPIPRQSEQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human KDM5B preincubated for 15 mins followed by substrate addition and measured after 20 mins using H3(1-21)K4Me3-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 272.26, ALogP 1.27, HBA 4, HBD 3, PSA 99.52, QED 0.78
Compound (SMILES): COC(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
InChIKey: YUZYOYPFOLXCFW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human KDM4C preincubated for 15 mins followed by substrate addition and measured after 15 mins using H3(1-21)K9Me3-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.31, ALogP 1.13, HBA 7, HBD 4, PSA 137.85, QED 0.57
Compound (SMILES): CC(=O)N1CCC(n2nc(-c3cc4c(Cl)ccc(O)c4[nH]3)c3c(N)ncnc32)CC1
InChIKey: ATJKHELAJSCQES-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta preincubated for 15 mins followed by ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.88, ALogP 3.1, HBA 7, HBD 3, PSA 125.95, QED 0.45
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccc3)c2)c1
InChIKey: DCGYPXFSNPCKGX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 534.58, ALogP 6.03, HBA 5, HBD 3, PSA 93.17, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
InChIKey: YHYRUQPHDXKLHX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human KDM4C preincubated for 15 mins followed by substrate addition and measured after 15 mins using H3(1-21)K9Me3-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.33, ALogP 0.7, HBA 6, HBD 5, PSA 140.65, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: HWKKKYKEHLRWPW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 315.76, ALogP 2.88, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: XOCKWBJNBUYYAL-SZIFGRNDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 588.14, ALogP 4.92, HBA 8, HBD 2, PSA 114.16, QED 0.21
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Br)c3)CC2)cc1[N+](=O)[O-]
InChIKey: OOSTUQTXZFRIMG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 524.39, ALogP 2.99, HBA 7, HBD 0, PSA 116.05, QED 0.24
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CCC(C)(C)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: CJPGDPFECLRJBX-QLAGNHFFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 538.66, ALogP 2.25, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): CCc1ccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1
InChIKey: FFAHSLPUPVRKKW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 334.38, ALogP 4.46, HBA 4, HBD 3, PSA 82.45, QED 0.64
Compound (SMILES): Cc1ccccc1CN1CCC(CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1
InChIKey: RVMTZFITEDYMDL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 442.59, ALogP 2.38, HBA 6, HBD 1, PSA 76.34, QED 0.64
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3cccc(OC(F)(F)F)c3)c2)n1
InChIKey: SVNNSUKFLWBDHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 125.78 nM (pChEMBL 6.900000095367432)
Descriptors: MW 508.91, ALogP 5.16, HBA 8, HBD 2, PSA 93.96, QED 0.36
Compound (SMILES): Cc1c(Nc2cc(Cc3cc(F)cc(Cl)c3)ccn2)cccc1C(=O)NCCO
InChIKey: TUUHJVYGPOYFCS-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 413.88, ALogP 4.24, HBA 4, HBD 3, PSA 74.25, QED 0.54
Compound (SMILES): Cn1cnc(Cn2c(=O)cc(Nc3cc4cn(C)nc4cc3OC(F)(F)F)n(Cc3cc(F)c(F)cc3F)c2=O)n1
InChIKey: WPYRTVAOJSOTOF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 580.45, ALogP 3.18, HBA 11, HBD 1, PSA 113.79, QED 0.23
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)cc23)cc1OC
InChIKey: ZTBXLTPHIFJWNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 25.44 nM (pChEMBL 7.590000152587891)
Descriptors: MW 429.52, ALogP 4.75, HBA 5, HBD 1, PSA 59.61, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](CC[C@H](N)C(=O)O)CNCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: JACGAMFTHXTCBV-FMLXRRIPSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using H3 peptide in presence of [3H-Me]-SAM preincubated for 30 mins followed by substrate and cofactor addition measured after 6 hrs by radiometric filter paper assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.55, ALogP 0.02, HBA 11, HBD 6, PSA 194.66, QED 0.21
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(C(C)(C)C)cc1
InChIKey: PBDUQEQEKOTJMK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.47, ALogP 1.08, HBA 7, HBD 5, PSA 154.24, QED 0.38
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(NCCN5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
InChIKey: NVLYHUFCIAZHEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 754.83, ALogP 4.11, HBA 12, HBD 2, PSA 156.16, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MKFKEVRSEYIPRD-TXAVNGFNSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 3984.46
Compound (SMILES): CC(NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: UEGBSIBSFWYCQS-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 1.86, HBA 4, HBD 2, PSA 88.52, QED 0.85
Compound (SMILES): COc1cc(F)c(Oc2ccc(C(=O)O)cc2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIKey: UHEFZFLHADOKMF-FSTMGOICSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 648.59, ALogP 5.18, HBA 7, HBD 3, PSA 148.1, QED 0.21
Compound (SMILES): Cc1ccc(NC2CCCC(C(=O)O)C2)cc1-c1noc(C(C)c2cccc3ccccc23)n1
InChIKey: JOBVKSJSOXOSQD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 455.56, ALogP 6.41, HBA 5, HBD 2, PSA 88.25, QED 0.35
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccccc1Cl
InChIKey: IDPSPBMOUVPZMA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 456.98, ALogP 5.46, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): Cc1cccc(N2CC(c3nc4ccccc4n3C)CC2=O)c1Br
InChIKey: OFOIFYIPUFIREU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 1690.7 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.28, ALogP 4.16, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): CN(C)c1ccnc(CNCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1
InChIKey: USWVWJGIMDBYIM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-RHKK(Ac)-MCA as substrate incubated for 60 mins in presence of NAD by fluorogenic assay
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 487.65, ALogP 5.52, HBA 5, HBD 1, PSA 45.98, QED 0.21
Compound (SMILES): Cc1cc(-c2nccn2CC2CCNCC2)cn(C)c1=O
InChIKey: XUMDACVGYMZGMB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.38, ALogP 1.56, HBA 5, HBD 1, PSA 51.85, QED 0.93
Compound (SMILES): COc1ccccc1C(=O)N1CCC(NC(=O)c2cc(O)c(O)c(O)c2)CC1
InChIKey: VFOVFUFBPQIPOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H polymerase activity
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 386.4, ALogP 1.85, HBA 6, HBD 4, PSA 119.33, QED 0.6
Compound (SMILES): CN1CC(F)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: YXQCOSKWQAQJJN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 389.78, ALogP 4.13, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CCC(C)N(Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)c1ccccc1Cl
InChIKey: FIUQWYGFAQTSJO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at CDCA-activated FXR-LBD (unknown origin) assessed as antagonistic rate by TR-FRET FXR coactivator assay relative to control
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 515.03, ALogP 5.51, HBA 5, HBD 1, PSA 92.78, QED 0.38
Compound (SMILES): CC(C)(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2N2CCC2)c1
InChIKey: CKGMEGPPDJEYIK-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Biological Activity Assay 4: MCT1 activity may be measured using BT-20 breast cancer cells that express high native levels of MCT1, but do not express MCT4 and are known to those with skill in the art. Preparation of BCECF loaded cells are as described for Assay 1. Lactate transport assay is as described for Assay 1, except 10 mM L-lactate (rather than 50 mM) is added.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 477.61, ALogP 5.55, HBA 6, HBD 1, PSA 76.82, QED 0.44
Compound (SMILES): Cc1cc2c(cc1-n1cnc(C3CC3)c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)CC2
InChIKey: HUMHHOMYRXBBQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 453.55, ALogP 4.5, HBA 7, HBD 0, PSA 81.73, QED 0.44
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc2[nH]cnc2c1
InChIKey: WAUFXRACWQZFRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 362.48, ALogP 3.6, HBA 3, HBD 2, PSA 61.02, QED 0.7
Compound (SMILES): O=C1Nc2cccc(OC3CCOCC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: MLNIWJTYHTVNRA-GDNBJRDFSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.4, ALogP 3.61, HBA 4, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): CCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIKey: QCWUBNAMJPVENK-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 1.59, HBA 7, HBD 2, PSA 89.64, QED 0.56
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: QGAFEUYOLJZRJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 444.62, ALogP 4.31, HBA 4, HBD 1, PSA 40.51, QED 0.53
Compound (SMILES): O=C1Cc2cc(NC(=O)c3cc4sccc4s3)ccc2N1
InChIKey: DIYWMVCNROVGKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.39, ALogP 3.71, HBA 4, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1Cl
InChIKey: KDUPLHIWRBQFEC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.19, ALogP 3.42, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(CN1CCN([C@H]2CC[C@H](c3ccccc3)CC2)CC1)c1ccncc1
InChIKey: HFIDYVPSKNVQIX-AQYVVDRMSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 363.51, ALogP 3.61, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(C#N)cc1)C(N)=O)C(C)(C)C
InChIKey: MECAIZNWBHITPN-AKHDSKFASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 457.53, ALogP -0.42, HBA 6, HBD 4, PSA 165.62, QED 0.43
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCOCC5)ccn4)c3)cc21
InChIKey: GYFJDZVSZGIZDZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 443.51, ALogP 3.69, HBA 8, HBD 1, PSA 98.06, QED 0.5
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1cc(Cl)cc(Cl)c1
InChIKey: WFHIFUSWBIGIAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 432.29, ALogP 4.98, HBA 6, HBD 2, PSA 84.23, QED 0.35
Compound (SMILES): CCC(=O)N1CC(Oc2nn(C(C)(C)C)c3ncnc(N)c23)C1
InChIKey: RPAWNGSOLGHNNR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) harboring cysteine at alphaD-1 position by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 1.16, HBA 7, HBD 1, PSA 99.16, QED 0.91
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(CC(=O)N2CCOCC2)c1
InChIKey: GTMVMZVFBWMCIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 461.48, ALogP 1.71, HBA 9, HBD 2, PSA 141.4, QED 0.44
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: UULJPFGIVLOYKW-AAPYZVCASA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1758.03
Compound (SMILES): CC(C)(O)c1cc2nn(CCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: OXMXTNDWZBEXAL-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 761.8, ALogP 6.17, HBA 10, HBD 4, PSA 175.62, QED 0.08
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)CC1
InChIKey: IRANIRBECOFZIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 524.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.49, ALogP 2.06, HBA 9, HBD 2, PSA 118.34, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(/C=C1\CCOC1=O)CC1CCCO1
InChIKey: MSFOIQNYTTYSCY-IODMJEBQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 623.72, ALogP 4.12, HBA 7, HBD 3, PSA 132.06, QED 0.21
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(=O)oc12
InChIKey: XKVFDDIXOYOVQG-MZJWZYIUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 93700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 473.51, ALogP 5.26, HBA 9, HBD 1, PSA 106.93, QED 0.2
Compound (SMILES): N#Cc1cn(Cc2ccc(Br)cc2)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIKey: SQAWOHXUGBVBRC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 422.24, ALogP 4.68, HBA 5, HBD 1, PSA 92.05, QED 0.52
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)OC1CC(OP(=O)(O)O)C(P)C(OP(=O)(O)O)C1O
InChIKey: DOXDQHINYVSJAE-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of ASM (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 572.49, ALogP 2.59, HBA 8, HBD 5, PSA 197.12, QED 0.1
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NC3CCNCC3)nc3c(C(C)C)cnn23)cc1
InChIKey: LDWUDAGYQNRJLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 11621 nM (pChEMBL 4.929999828338623)
Descriptors: MW 422.54, ALogP 2.98, HBA 8, HBD 4, PSA 108.27, QED 0.46
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: DMXFDSRLANIDMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.5, ALogP 4.89, HBA 4, HBD 1, PSA 53.01, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1
InChIKey: AFUYMIAUPDAOEP-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 325.41, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): COc1cc2ncnc(N3CCC(CCP(=O)(O)O)CC3)c2cc1OC
InChIKey: SNLWMWQNJTVWKD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 381.37, ALogP 2.43, HBA 6, HBD 2, PSA 105.01, QED 0.74
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCCN3CCOCC3)cc1C2=O
InChIKey: BSHVZWUFLJRIGL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 227.54 nM (pChEMBL 6.639999866485596)
Descriptors: MW 389.43, ALogP 1.27, HBA 8, HBD 1, PSA 101.74, QED 0.66
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4OC(C)C)c3n1)CN(C)CC2
InChIKey: WYTYXLXFBMDDSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 500.6, ALogP 3.95, HBA 9, HBD 2, PSA 107.53, QED 0.39
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(-c3ccccc3)c2)n1
InChIKey: XOBKVBMMKFMAHS-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 350.42, ALogP 2.98, HBA 6, HBD 3, PSA 79.3, QED 0.54
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3CCN(C)CC3)nn2)c2ncn(C)c2n1
InChIKey: ZBEZUWVXDAVTSC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 456.51, ALogP 2.62, HBA 11, HBD 1, PSA 120.91, QED 0.48