lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PBSQXKHCZCXSLI-VOYJGBGOSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 981.12, ALogP -5.16, HBA 16, HBD 14, PSA 420.75, QED 0.05
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c(C2CCCC2)c(O)c1
InChIKey: WVKOKUHUNGCPJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 464.48 nM (pChEMBL 6.329999923706055)
Descriptors: MW 292.5
Compound (SMILES): O=C1N(C23CC4CC(CC(C4)C2)C3)CCC12CCCN2c1ccc(C(F)(F)F)cn1
InChIKey: MPZKMZDXAHDDLP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.49, ALogP 4.64, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Cc1cc(Nc2nc(N3CCNCC3)nc3[nH]ncc23)n[nH]1
InChIKey: UTHSSDQKCNSMAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 299.34, ALogP 0.54, HBA 7, HBD 4, PSA 110.44, QED 0.56
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)cn2)CC1
InChIKey: VNYGCGNVDNXWNN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 20510 nM (pChEMBL 4.690000057220459)
Descriptors: MW 403.91, ALogP 2.78, HBA 5, HBD 2, PSA 79.26, QED 0.78
Compound (SMILES): CCN1CCN(c2ccc(-c3cc(=O)c4c(O)cc(O)c(Oc5c(C)n[nH]c5C)c4o3)cc2)CC1
InChIKey: PCIYKBTWWFFKSP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 476.53, ALogP 4.15, HBA 8, HBD 3, PSA 115.06, QED 0.39
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccncc1
InChIKey: KRFHCXSKKBLNRB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 362.27, ALogP 4.32, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: XYLPTBOZIPMDEF-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.91, ALogP 4.65, HBA 5, HBD 2, PSA 97.97, QED 0.5
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3noc4ccccc34)ccc21
InChIKey: JKEYOHDTZHCNBN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.4, ALogP 5.21, HBA 4, HBD 1, PSA 60.06, QED 0.48
Compound (SMILES): COc1cccc2c1Sc1cccc(F)c1C=C2OP(=O)([O-])OC1=Cc2c(F)cccc2Sc2c(OC)cccc21.[Na+]
InChIKey: NANVZUOSVGLTEV-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 610.6, ALogP 8.74, HBA 7, HBD 1, PSA 74.22, QED 0.22
Compound (SMILES): COc1cc(Oc2c(-c3ccc(F)cc3CC(F)(F)F)sc3c2ccc2[nH]ncc23)ccc1OC1CN(CCCF)C1
InChIKey: YGDBAKLXZUSVSM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 603.61, ALogP 7.91, HBA 6, HBD 1, PSA 59.61, QED 0.16
Compound (SMILES): O=C1CN(c2cn[nH]c(=O)c2Cl)CN1Cc1ccccc1C(F)(F)F
InChIKey: XDKALEWAXRMGQR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.73, ALogP 2.25, HBA 4, HBD 1, PSA 69.3, QED 0.9
Compound (SMILES): CN(C)c1ccc(NC(=O)c2noc3ccccc23)cc1
InChIKey: AFVFBXTUFOBKBU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 281.32, ALogP 3.15, HBA 4, HBD 1, PSA 58.37, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3c[nH]nc3-c3ccncc3)cc2)c1
InChIKey: WEYZMTHVWCJUGC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 376.44, ALogP 3.45, HBA 4, HBD 2, PSA 101.73, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: XECIJEYEUTVTRR-DDRXXTSWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using Phac-Arg-Val-Arg-Arg-AMC as substrate incubated for 30 mins and measured by microplate reader method
Measurement: Ki = 0.0138 nM (pChEMBL 10.859999656677246)
Descriptors: MW 991.22, ALogP -3.04, HBA 11, HBD 20, PSA 472.07, QED 0.02
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(F)c3)n2)c1
InChIKey: XNQKGFYZTFZFQK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.49, ALogP 4.47, HBA 6, HBD 4, PSA 90.97, QED 0.37
Compound (SMILES): Cc1ccc(CC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)cc1
InChIKey: GHGCYGXVYQLNHU-HNNXBMFYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human serum vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 10 mins followed by substrate addition by fluorometry
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 307.39, ALogP 0.99, HBA 4, HBD 3, PSA 86.63, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ccc2c(C(=O)Nc3cc(OC)cc(OC)c3)c[nH]c2n1
InChIKey: CQSORLFWUKIDEQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.49, ALogP 4.7, HBA 6, HBD 4, PSA 117.37, QED 0.29
Compound (SMILES): CCCC1CN(CC(=O)N2CCc3ccccc32)Cc2c1[nH]c(=O)c(C#N)c2-c1ccc(C)cc1
InChIKey: TVUOEVCKUGISBU-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.59, ALogP 4.51, HBA 4, HBD 1, PSA 80.2, QED 0.6
Compound (SMILES): Clc1ccc(OCCCNC2=NCCN2)c(Cl)c1
InChIKey: XIKGAVKOOOYGIY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of human WDR5 WIN site expressed in Escherichia coli
Measurement: Kd = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 288.18, ALogP 2.31, HBA 4, HBD 2, PSA 45.65, QED 0.82
Compound (SMILES): O=C(O)c1ccc2noc(-c3cccc(C(F)(F)F)c3)c2c1
InChIKey: RDMMQSMXXIBISI-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 307.23, ALogP 4.21, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2c1=O
InChIKey: XOGBDJXEYZRSNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.43, ALogP 2.77, HBA 6, HBD 0, PSA 82.44, QED 0.61
Compound (SMILES): CCCNNC(=O)c1cnc(N2CCN(C)CC2)nc1
InChIKey: BDJOGKDUEGBNPC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 278.36, ALogP -0.13, HBA 6, HBD 2, PSA 73.39, QED 0.58
Compound (SMILES): O=C1C=C(CCc2ccccc2)c2ccccc2C1=O
InChIKey: GPASHFSROBWQRH-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 262.31, ALogP 3.47, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: GSGDUDAFETZSPM-IATAILRESA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 547.01, ALogP 4.15, HBA 9, HBD 3, PSA 104.54, QED 0.45
Compound (SMILES): CNC(=O)Cn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c1=O
InChIKey: SODSUQBLVLJWOK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 460.87, ALogP 1.22, HBA 8, HBD 2, PSA 120.66, QED 0.55
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(N4CCN(CCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc(Cl)cc32)cc(C)c1F
InChIKey: AZBRWXRYNYEDKG-VWELVXIZSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VCB E3 ligase (unknown origin) assessed as binary equilibrium dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 1051.82
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3sc(-c4cnc(OC)c(F)c4)cc23)C1
InChIKey: NXLCHJQPJOKTAJ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 7856 nM (pChEMBL 5.110000133514404)
Descriptors: MW 402.45, ALogP 3.29, HBA 7, HBD 0, PSA 77.44, QED 0.65
Compound (SMILES): COC(=O)c1ccc(-c2nnc(Cc3c[nH]c4cnccc34)nc2-c2ccccc2)cc1
InChIKey: MTTJLJIJSNTLFJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 421.46, ALogP 4.46, HBA 6, HBD 1, PSA 93.65, QED 0.42
Compound (SMILES): Cc1nn(-c2c(F)cccc2Br)c(C)c1C(=O)Nc1ccc2ccccc2n1
InChIKey: QJKFSDIYMRLZEP-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of recombinant human Wnt3a in HEK293 cells assessed as Wnt signalling by measuring reduction in relative luminescence units incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.29, ALogP 5.19, HBA 4, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCN(C)CC5)n4c3)c3ccccc32)cc1
InChIKey: QJAYFHLAFHHZCA-XZWHSSHBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 633.8, ALogP 6.05, HBA 9, HBD 2, PSA 104.85, QED 0.23
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nc1)N1CCN(Cc2ccc(NCC(F)(F)F)cc2)CC1
InChIKey: ZOCHJXOZMDPWDH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 590.53, ALogP 5.75, HBA 7, HBD 1, PSA 87.39, QED 0.27
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nn(-c2cccnc2)c2cc(F)ccc12
InChIKey: KQZWMBGPZSMHJJ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 374.38, ALogP 3.4, HBA 7, HBD 2, PSA 97.2, QED 0.5
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCNS(=O)(=O)c3cccc(C(=O)O)c3)nn2)c1
InChIKey: MUOMSHSMJCWQFH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) expressed in bacterial expression system using histone substrate incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 557.59, ALogP 0.13, HBA 9, HBD 5, PSA 215.47, QED 0.18
Compound (SMILES): CCc1cc2ncc(CN3CC4CCC(C3)N4c3ccc(C(=O)NC)nc3)cc2[nH]c1=O
InChIKey: NUNVSSQIAWYGLS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.53, ALogP 2.09, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): CNCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: QNKLBACGOUFKKR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.83, ALogP 2.81, HBA 4, HBD 3, PSA 65.61, QED 0.64
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: OPBSJUJWRQTSIL-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wild type TTR (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 328.11, ALogP 3.54, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(CNc2ccc3nc4n(c(=O)c3c2)CCCCC4)cc1)NO
InChIKey: PXSXCOJDFYVRBV-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by colorimetric method
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.47, ALogP 3.25, HBA 6, HBD 3, PSA 96.25, QED 0.34
Compound (SMILES): CN1CCC(C(=O)N(CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)c2cccc(-c3nc(C4CC4)no3)c2)CC1
InChIKey: KUTWRPJPBIBXQX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 1638 nM (pChEMBL 5.789999961853027)
Descriptors: MW 556.71, ALogP 5.84, HBA 8, HBD 0, PSA 101.39, QED 0.34
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc5cc[nH]c5n4)CC3)cc2[nH]c1=O
InChIKey: CKCMEFFRRGTNSY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 388.48, ALogP 2.68, HBA 5, HBD 2, PSA 80.91, QED 0.56
Compound (SMILES): C[C@H](Oc1ccc(-c2nc3c(C4=CCNCC4)ncnc3[nH]2)cc1)c1ccccc1
InChIKey: HMQBXYQUDOVTJJ-INIZCTEOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 397.48, ALogP 4.54, HBA 5, HBD 2, PSA 75.72, QED 0.52
Compound (SMILES): C=CCO[C@H]1CCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H]12
InChIKey: FPXHISISQQVTLC-BIUOMKJDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1939.31
Compound (SMILES): CCCCC1CCCc2c1[nH]c(=O)c(C#N)c2-c1ccc(C)cc1
InChIKey: DMBIWIUHTQCZPM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 320.44, ALogP 4.83, HBA 2, HBD 1, PSA 56.65, QED 0.88
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(Cl)c2)n1
InChIKey: AMZZBYVMATXFBJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 357.8, ALogP 2.73, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): NC[C@H]1O[C@@H](OC[C@@]23CO[C@@H]([C@H](n4ccc(=O)[nH]c4=O)O2)[C@@H]3O)[C@H](O)[C@@H]1O
InChIKey: HRFCSXRMLSSQDG-YWKFVXPGSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction of dansylated lipid I formation using UDP-MurNAcdansylpentapeptide as substrate incubated for 3 to 4 hrs by fluorescence based analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 387.35, ALogP -4.01, HBA 11, HBD 5, PSA 178.49, QED 0.33
Compound (SMILES): O=c1cc(CC2CCCCO2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: VLLJGJZZZQSGQZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.5, ALogP 3.25, HBA 6, HBD 2, PSA 84.31, QED 0.7
Compound (SMILES): Cl.Oc1c(Cl)cccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: QMALRJOFZALGHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 316.76, ALogP 3.9, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1cccc(Cl)c1
InChIKey: RTMOPJXDYJIXLF-GTKRZRNESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1094.58
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cnc(C5CCCC5)[nH]4)oc23)c1
InChIKey: QEAAYJFDDWPXNW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 594.64, ALogP 6.68, HBA 7, HBD 2, PSA 119.22, QED 0.21
Compound (SMILES): COc1cc(OC)c(Cl)c(CCc2cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]2)c1Cl
InChIKey: CGXQXIOHFLFFRH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 515.45, ALogP 4.81, HBA 6, HBD 2, PSA 82.3, QED 0.37
Compound (SMILES): CC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1OCc1cncc(C#N)c1
InChIKey: HCXLYISGLQXKHT-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 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 154.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 545.64, ALogP 4.63, HBA 6, HBD 2, PSA 107.35, QED 0.28
Compound (SMILES): C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2)C(N)=O
InChIKey: DJWMHIYOUGNZIO-ZANVPECISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 425.37, ALogP 2.12, HBA 7, HBD 2, PSA 111.71, QED 0.78
Compound (SMILES): COc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1
InChIKey: WHIVEJRXLVQUCK-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 451.54, ALogP 4.61, HBA 5, HBD 2, PSA 84.86, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)Nc2cccc(O)c2)cc1
InChIKey: WHHPZNTVPRDLQF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 3625 nM (pChEMBL 5.440000057220459)
Descriptors: MW 284.32, ALogP 2.53, HBA 3, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCOc3ccc4ncc(-c5cnn(C)c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: DHFFKLIQPPSHSV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 548.53, ALogP 4.32, HBA 8, HBD 1, PSA 103.93, QED 0.33
Compound (SMILES): Cn1c(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cccc1=O
InChIKey: CEXGJBJPUFDWAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)[C@@H](C(=O)O)C3)c2c1
InChIKey: VGZMUPVDZMXQAH-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.64, ALogP 4.24, HBA 7, HBD 1, PSA 65.9, QED 0.43
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: PRBOQCWKGNKHPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.25, ALogP 1.88, HBA 4, HBD 2, PSA 111.98, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)COc2ccccc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: LCONEWZIXDZRKI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 383.86, ALogP 2.22, HBA 6, HBD 1, PSA 90.29, QED 0.85
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)OC[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2F)n1
InChIKey: PBQOCTGQXWQTCR-LBPRGKRZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 449.76, ALogP 4.33, HBA 4, HBD 0, PSA 62.74, QED 0.52
Compound (SMILES): CN1C=C(c2ccc3ccn(Cc4ccccn4)c3c2)C2C=CNC2C1=O
InChIKey: RUUNUTOBMVHUHT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 356.43, ALogP 3, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: WPCLKDGMKGQLPX-QHCPKHFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of calcium currents by Fluo-4 NW dye based fluorimetric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 359.47, ALogP 4.47, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): FC(F)(F)Oc1cccc(CO[C@H]2CCCN(Cc3ncc4ccccn34)C2)c1
InChIKey: ZZTCJLAUHGFMIF-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 405.42, ALogP 4.41, HBA 5, HBD 0, PSA 39, QED 0.61
Compound (SMILES): Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(C(F)(F)F)cc1
InChIKey: NDNGANZFIRAHJO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 530.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 598.03, ALogP 5.76, HBA 8, HBD 1, PSA 89.32, QED 0.27
Compound (SMILES): Cc1ccc(-n2nc(C(=O)O)cc2O)cc1C(F)(F)F
InChIKey: CKVCPTUGCUSCNU-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.21, ALogP 2.6, HBA 4, HBD 2, PSA 75.35, QED 0.89
Compound (SMILES): CC(C)N1CCC(NC(=O)c2nn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)CC1
InChIKey: YBQLTJJCIYSDCZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 453.97, ALogP 3.93, HBA 5, HBD 2, PSA 79.26, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)NCc3cccs3)cn2)cc1
InChIKey: OUEIMIQGMDJTQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 367.43, ALogP 2.9, HBA 6, HBD 1, PSA 81.18, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)CN)CSC/C=C\CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: XMYHHQWPEGPFBW-IAVNFUQZSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to human beta-catenin (129 to 780 residues) expressed in Escherichia coli Rosetta blue assessed as dissociation constant using fluorescent peptide as substrate incubated for 20 mins by fluorescence polarisation assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2012.35
Compound (SMILES): CC(=O)SCCCCCCOc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C2
InChIKey: WUPSZINYTUEUMR-UGKGYDQZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Binding affinity to mouse PKC-alpha assessed as inhibition constant
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 436.62, ALogP 3.4, HBA 6, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CCc2cccc(-c3cnc4[nH]cc(I)c4c3)c2)cc1C(F)(F)F
InChIKey: XQMZXOWIYNQLBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 167.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 549.33, ALogP 6.73, HBA 2, HBD 2, PSA 57.78, QED 0.27
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1
InChIKey: RQZTVZAKQUZNLU-MFKUBSTISA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.58, ALogP 5.08, HBA 6, HBD 1, PSA 88.07, QED 0.48
Compound (SMILES): Cc1ccc(-c2cn3c(=O)n(Cc4ccccc4)nc3c(N)n2)o1
InChIKey: SOECXBOQVLMSRD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 321.34, ALogP 2.09, HBA 7, HBD 1, PSA 91.35, QED 0.62
Compound (SMILES): CN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CN([C@H]4CC[C@](C)(O)CC4)CC5)cc23)cc1
InChIKey: JAOZYBUEQYWJLR-GUCAGZRVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 508.67, ALogP 5.65, HBA 4, HBD 2, PSA 72.46, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: NZGDKXMQLBDRAE-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 500.6, ALogP 1.43, HBA 6, HBD 4, PSA 142.7, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)CCl
InChIKey: UAFLFCJAOKBHAW-WBVHZDCISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.95, ALogP 1.55, HBA 4, HBD 4, PSA 123.4, QED 0.35
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3cc(Cl)c(Cl)cc3[nH]1)n2Cc1ccccc1
InChIKey: ZSJZMQBSJLNCBR-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.35, ALogP 3.81, HBA 7, HBD 2, PSA 101.36, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1C[C@@H]2C[C@H]1CO2
InChIKey: MXJZKDHDEKITDX-WRRICFGBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 515.95, ALogP 1.88, HBA 10, HBD 3, PSA 127.3, QED 0.47
Compound (SMILES): CCc1c(-c2csc(N3CCN(Cc4c[nH]c5ncncc45)CC3)n2)[nH]c(C)c1C(C)=O
InChIKey: HDFKAQXFFLXWNI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 449.58, ALogP 3.81, HBA 7, HBD 2, PSA 93.8, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(F)cc5)c4c3c2)cn1
InChIKey: UPUMMRXPLWNZOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 387.37, ALogP 3.47, HBA 6, HBD 1, PSA 85.69, QED 0.51
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: OCDQFKHQZSBKKW-OLZOCXBDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.37, ALogP 0.86, HBA 5, HBD 0, PSA 80.75, QED 0.61
Compound (SMILES): Nc1nn(-c2c3c(nc4ccc([N+](=O)[O-])cc24)CCCC3)c2ncccc12
InChIKey: QELNVWZDMSBUAV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation measured after 3 hrs by ThT fluorescence assay
Measurement: IC50 = 31760 nM (pChEMBL 4.5)
Descriptors: MW 360.38, ALogP 3.34, HBA 7, HBD 1, PSA 112.76, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(C)CN(C(=O)OC(C)(C)C)C1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: IIDDFVQERNDIEE-FGJNRCIISA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 592.67, ALogP -0.08, HBA 10, HBD 5, PSA 217.74, QED 0.2
Compound (SMILES): CC(=O)Nc1nccc(-c2sc(C3CCN(C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: WANXHJHRCVVESE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of Gal4-tagged human PXR transfected in human HeLa cells preincubated for 16 hrs followed by luciferin addition and measured after 10 mins by luminescence method
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 628.7, ALogP 5.79, HBA 8, HBD 2, PSA 117.18, QED 0.25
Compound (SMILES): CC1=CC[C@@H](CC2SCC(=O)N2Cc2ccccc2)C1(C)C
InChIKey: RXLRYLIAJNEANE-ATNAJCNCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.48, ALogP 4.47, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1ccc(/C=C2\CCc3cc([N+](=O)[O-])ccc3C2=O)c(Cl)c1OC
InChIKey: FFVCKFMEGAGPOX-UKTHLTGXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 373.79, ALogP 4.48, HBA 5, HBD 0, PSA 78.67, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCN(CC#N)C(=O)/C=C\C(=O)O
InChIKey: PVIGNGPOZZVVTQ-PFONDFGASA-N
Target: Palmitoyltransferase ZDHHC20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5W0Z9
Assay: Inhibition of human myc-His6-tagged zDHHC20 expressed in HEK293T cells using 5-FAM-GTQGCMGLPCVVM-COOH as substrate preincubated for 1 hr followed by substrate addition and measured at 1 min interval for 2 hrs in presence of palmitoyl-CoA by fluorescence polarization assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 350.5, ALogP 4.68, HBA 3, HBD 1, PSA 81.4, QED 0.25
Compound (SMILES): COc1ccc2sc(C(=O)NC(=O)c3ccc(F)cc3OC)cc2c1
InChIKey: QEJSTHXWGDCWIE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged Clk1 (129 to 484 residues) expressed in Escherichia coli expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.38, ALogP 3.63, HBA 5, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): NC(=O)c1csc2ncn(Cc3nnn(C[C@H](O)c4ccc5oc(F)cc5c4)n3)c(=O)c12
InChIKey: RJMWAUREFQUJOV-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in human HEK293 cells assessed as reduction in AITC-induced calcium influx incubated for 10 mins by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.43, ALogP 1.21, HBA 11, HBD 2, PSA 154.95, QED 0.39
Compound (SMILES): CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: FYXRZDCUJHGULY-ACQZPUNLSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.52, ALogP -1.92, HBA 12, HBD 5, PSA 189.11, QED 0.25
Compound (SMILES): Cc1cc(O)ccc1CN(C)[C@H](C)c1cccc2ccccc12
InChIKey: XADAWGUAPGUBOK-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 strain (1564 to 1876 residues) expressed in Escherichia coli BL21(DE3) using FRET substrate measured after 3 hrs by enzymatic assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.42, ALogP 5.05, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CCC(/C=C1\CCn2c1nc(=O)c1ccccc12)CC
InChIKey: HQQMGQIBANBVES-ACCUITESSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.36, ALogP 3.62, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): O=C(O)c1cc(-n2cc(CO)nn2)cc(-n2cc(CO)nn2)c1
InChIKey: CXHMHOMEELOFAT-UHFFFAOYSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 316.28, ALogP -0.47, HBA 9, HBD 3, PSA 139.18, QED 0.57