lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN2CCNCc3ccc(C(=O)NCC(F)F)c1c32
InChIKey: KGOOOHQKLRUVSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.33, ALogP 1.71, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1nc(-c2ccccc2)cs1
InChIKey: NFMIIXKDORQLOT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.25, ALogP 4.67, HBA 3, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CCC(CNC(=O)c1[se]c2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: ANRVUXOPCJKCCE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.28
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ncccc5C(=O)NC5CC5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: ANHPRKQJYUKARQ-HFFMGJCWSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1Cl
InChIKey: LCVRBHCJJZWVHH-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)cc1
InChIKey: PEPRQOSSKOOIDT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 294.38, ALogP 4.37, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2cccc(F)c2)cs1
InChIKey: XTGPWMPTAFFGTR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 4716 nM (pChEMBL 5.329999923706055)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CNC(=O)c1ccc2c3c1CCCN3CCNC2
InChIKey: JGKGQOBRCDTTFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.33, ALogP 0.9, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CC(C)OCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: HHBQGMDJSFMLCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)c(OC)c1
InChIKey: PZICZNYUPNOBIF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 340.4, ALogP 4.08, HBA 5, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc3ccccc3c2)s1
InChIKey: NZMHRXJSGRRBAI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.6, ALogP 4.67, HBA 5, HBD 3, PSA 83.12, QED 0.28
Compound (SMILES): Cc1ccc(C#Cc2ccc(O)c(C(=O)O)c2)c(Cl)c1
InChIKey: MPIIFFQCCOXLOT-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Binding affinity to human HNFalpha orthosteric ligand binding site (147 to 377) assessed as dissociation constant in presence of fatty acid by isothermal titration calorimetry (ITC) analysis
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 286.71, ALogP 3.45, HBA 2, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): CCNc1cc(F)cc2c1[nH]c(=O)n2-c1c(C)cc(Oc2cccc(C(=O)O)c2)cc1Cl
InChIKey: VFMLIDCCFXMGDT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDHK3 (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.87, ALogP 5.34, HBA 5, HBD 3, PSA 96.35, QED 0.36
Compound (SMILES): N#Cc1c(N)sc(C(=O)NC2=NN=C(O)/C2=C(\C=C\c2ccccc2)c2ccccc2)c1N
InChIKey: TZHODGSUCQNOSO-RTPSZKKVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 454.52, ALogP 3.96, HBA 7, HBD 4, PSA 149.88, QED 0.47
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(F)cc2)c(-c2ccccc2)s1
InChIKey: GEOOCCUKZVZHSJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.33, ALogP 7.18, HBA 3, HBD 1, PSA 41.99, QED 0.36
Compound (SMILES): CONC(=O)C(F)(F)CNC(=O)c1sc2cc(OC)c(OC)cc2c1F
InChIKey: KYEJPIKUROZRPD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 98500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 392.36, ALogP 2.1, HBA 6, HBD 2, PSA 85.89, QED 0.71
Compound (SMILES): CN1CCN(Cc2ccccc2-c2cnc(Nc3ccc(C#Cc4cc(C(=O)NC5CC5)ccn4)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: XYCFFCDBXWULNS-FJVHMXNLSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): CCCNNC(=O)CCCCCNC(=O)c1cnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: OJUYLYXTRXWRTA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.61, ALogP 4.92, HBA 6, HBD 3, PSA 92.35, QED 0.25
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: KTHWMUSORLGHET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 313.32, ALogP 2.01, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: XWRNJTHEONWDQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 381.32, ALogP 2.94, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cccnc5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: JBEBXOBWJIDCOA-OHRWXDHWSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 573.75, ALogP 5.14, HBA 8, HBD 3, PSA 89.44, QED 0.26
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CC(N2CCC2)CC3)cccc1C(F)(F)F
InChIKey: QPTHCXSHEZDOCB-YMBRHYMPSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human N-terminal Avi tagged biotin-labelled SOS1 (564 to 1049 residues) by SPR assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 540.63, ALogP 5.81, HBA 6, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): COCC(C)NC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: IPGAEBWHARPZOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)cc3)CC2)nn1
InChIKey: PDUWTNSNRYDIMZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin) by kinomescan analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 634.71, ALogP 4.97, HBA 8, HBD 3, PSA 133.21, QED 0.18
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(C(C)(C)C)c(Cl)c1)C(c1cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o1)C2C(N)=O
InChIKey: AMBJOKIKXQMYRD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING R232 mutant transfected human THP-1 cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Luc based microplate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 807.33, ALogP 8.36, HBA 8, HBD 4, PSA 181.27, QED 0.08
Compound (SMILES): CCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: BDXXHOMTDYSEDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 327.35, ALogP 2.4, HBA 3, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): CCC(CC)(c1ccc(C(=O)NCCCCC(=O)NO)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)n1
InChIKey: BTEXLTFGTVAWMQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKK(Ac)AMC as substrate by fluorogenic assay
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 513.68, ALogP 4.69, HBA 6, HBD 4, PSA 120.78, QED 0.18
Compound (SMILES): Cc1c(N2CC[C@@H](O)C2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-].Cl
InChIKey: UPQFTIJWZMUNAK-UCNVLUAZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 578.13, ALogP 1.28, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccc(C(=O)N5CCOCC5)cn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: NNVINCWIJVKGGS-IGQBSVTCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 658.76, ALogP 4.16, HBA 10, HBD 4, PSA 154.49, QED 0.2
Compound (SMILES): O=C(Nc1cc(Cl)c(F)cc1C(=O)[O-])c1ccc(-n2cnc(F)c2)nn1.[Li+]
InChIKey: PERJCFZJLHMHLM-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged wild-type human STING CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 379.71, ALogP 2.54, HBA 6, HBD 2, PSA 110, QED 0.72
Compound (SMILES): CCc1c(N2CC[C@@H](N(C)C)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: JIQRNDHLAYBGQI-HCSCWGLGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 633.21, ALogP 1.63, HBA 9, HBD 2, PSA 148.18, QED 0.25
Compound (SMILES): CCCCNc1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: XLFQKRIWWJCHEK-XBTDCMMSSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 533.68, ALogP 6, HBA 8, HBD 4, PSA 107.88, QED 0.15
Compound (SMILES): COc1cc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc(OC)c1OCC(=O)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: DQHDLPLIRYSFAR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 220.32 nM (pChEMBL 6.659999847412109)
Descriptors: MW 790.86, ALogP 5.17, HBA 13, HBD 2, PSA 172.93, QED 0.18
Compound (SMILES): Cc1sc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1-c1cccc(Cl)c1
InChIKey: HBBPXYOVZBPUKF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.82, ALogP 6.04, HBA 3, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1nc(-c2ccccc2)cs1
InChIKey: RHFSQGBASPQVMH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 349.24, ALogP 5.37, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIKey: NUWDCQVOANFVQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 467.54, ALogP 2.92, HBA 7, HBD 1, PSA 97.19, QED 0.67
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCOc2cc(C)ccc21
InChIKey: ILMBIUFRDHNTSS-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT BD1 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 489.53, ALogP 3.21, HBA 8, HBD 2, PSA 111.65, QED 0.51
Compound (SMILES): CC(=O)O[C@@H]1CC(=O)c2coc3c2[C@@]1(C)c1ccc2c(c1C3=O)CCC2=O
InChIKey: BBRLFLCZHFWWOY-IERDGZPVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK-1 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.35, ALogP 2.78, HBA 6, HBD 0, PSA 90.65, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: JHUFYAJNJUUQQD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.29, ALogP 5.33, HBA 4, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: IMLGGINVWDNLNP-FERBBOLQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 608.14, ALogP 2.69, HBA 9, HBD 2, PSA 139.7, QED 0.3
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: FYKPXUCCBWXDSM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 679.4 nM (pChEMBL 6.170000076293945)
Descriptors: MW 346.36, ALogP 4.66, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCN1CCNC1=O
InChIKey: GUHCNNGBFUCCTG-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 598.1, ALogP 1.48, HBA 8, HBD 3, PSA 154.22, QED 0.33
Compound (SMILES): COc1cc(CNC2Cc3ccccc3C2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: YNBTZVUBBRGZMZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human KOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.46, ALogP 3.24, HBA 5, HBD 2, PSA 86.47, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: SJLUDZSXHFQCFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.35, ALogP 1.29, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): COCCNC(=O)c1ccc2c3c1CCCN3CCNC2
InChIKey: XBVWBPRCLODXGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(CC(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cnoc1
InChIKey: NBQYQMATOAYDLU-BTNSJAQPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6R6I6
Assay: Agonist activity at rat RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 681.61, ALogP 6.75, HBA 6, HBD 3, PSA 130.76, QED 0.17
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: CAQUTKDONIAPST-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Binding affinity to human recombinant HSD17B13 assessed as dissociation constant measured after 10 to 15 mins by MST analysis
Measurement: Kd = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 468.5, ALogP 6.08, HBA 4, HBD 1, PSA 53.43, QED 0.35
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccccc1
InChIKey: JDGIOSIIVGKFJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) by kinase selectivity profiling analysis
Measurement: IC50 = 452.27 nM (pChEMBL 6.340000152587891)
Descriptors: MW 862.02, ALogP 7.6, HBA 12, HBD 3, PSA 198.88, QED 0.05
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@@+](C)[O-]
InChIKey: AVXCHMJUYQMHMZ-KGPVTJMWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 606.14, ALogP 1.06, HBA 9, HBD 3, PSA 165.17, QED 0.24
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1nc(-c2cccc(F)c2)cs1
InChIKey: JFEUHSVIMTXGMY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 324.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 424.24, ALogP 4.81, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): CC[C@@H](CNC(=O)c1sc2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: HMERRXJQIYMVQL-QMMMGPOBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 355.39, ALogP 2.9, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): CCCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: DIUAEPSKDJOMHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.38, ALogP 2.79, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cc(C6OCCO6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: NUKXTUWDAYJQEV-GGEMBVPQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 645.81, ALogP 5.19, HBA 10, HBD 3, PSA 107.9, QED 0.22
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCF)cc2)ncc1Br
InChIKey: ZOPWHRVZHTXPOW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 460.31, ALogP 4.43, HBA 6, HBD 3, PSA 88.17, QED 0.46
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2cccc(Cl)c2)cs1
InChIKey: UYAZEIAQRTVQME-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 383.69, ALogP 6.02, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CCOCC4)cc13)CC(N1CCC1)CC2)c1cccc(C(F)F)c1F
InChIKey: DWTHQDLDDBLVLM-DUSLRRAJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs using less potent isomer by FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 526.6, ALogP 5.56, HBA 6, HBD 1, PSA 59.39, QED 0.46
Compound (SMILES): CCc1c(N2CC[C@@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-JUOYHRLASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: FAGZHOXQCUXUKE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 641.2 nM (pChEMBL 6.190000057220459)
Descriptors: MW 424.24, ALogP 4.81, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: JJGUELHYJFCDMI-FGAOGKJBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 590.15, ALogP 2.09, HBA 8, HBD 2, PSA 144.94, QED 0.28
Compound (SMILES): CC(C)NC(=O)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: QEFQUKBCGQOKNC-HNKWHGCMSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 547.66, ALogP 4.93, HBA 8, HBD 4, PSA 124.95, QED 0.24
Compound (SMILES): CC[C@H](CNC(=O)c1[se]c2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: ANRVUXOPCJKCCE-MRVPVSSYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 402.28
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: GFEDFYGHXJSNGS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 329.7 nM (pChEMBL 6.480000019073486)
Descriptors: MW 380.8, ALogP 5.32, HBA 4, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): CCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: ACGAZQGBTOUULM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.33, ALogP 0.9, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): COc1cc2sc(C(=O)NC[C@H](C)C(=O)O)c(F)c2cc1OC
InChIKey: SZVFEXPXGOVVPD-ZETCQYMHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 341.36, ALogP 2.51, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): C[C@H](Oc1ccnc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)n1)[C@@H]1CCCN1C
InChIKey: MIUFORKWYHBPRW-HMFCALDFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.58, ALogP 3.55, HBA 10, HBD 1, PSA 126.98, QED 0.6
Compound (SMILES): Cc1sc(C(=O)Nc2cc(Cl)cc(Cl)c2)nc1-c1cccc(Cl)c1
InChIKey: TXINUCVZQJOVNN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.71, ALogP 6.33, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(I)cc2)cs1
InChIKey: CZNJKKJUFOMBCW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1595 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.14, ALogP 5.97, HBA 3, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): O=C(NC1CC1)c1cnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)s1
InChIKey: CSLQGRSJJYLOOL-JKIUYZKVSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 551.68, ALogP 4.75, HBA 9, HBD 4, PSA 124.95, QED 0.24
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: UISBOVCZXJJHQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) by kinase selectivity profiling analysis
Measurement: IC50 = 293.94 nM (pChEMBL 6.53000020980835)
Descriptors: MW 898, ALogP 7.88, HBA 12, HBD 3, PSA 198.88, QED 0.05
Compound (SMILES): CN(C)c1ccc(-c2nc3c(/N=N/c4ccc(O)cc4)c(N)nn3c(N)c2C#N)cc1
InChIKey: JNSDQPNIRFNWLJ-CYYJNZCTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by fluorescence based analysis
Measurement: IC50 = 5291 nM (pChEMBL 5.28000020980835)
Descriptors: MW 413.45, ALogP 3.62, HBA 10, HBD 3, PSA 154.21, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(C(O)C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cnoc1
InChIKey: NUJXSHNOBWGXLA-FALYTJTESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6R6I6
Assay: Agonist activity at rat RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 697.61, ALogP 6.24, HBA 7, HBD 4, PSA 150.99, QED 0.15
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)O
InChIKey: ZESTWOFHURFEHJ-LBPRGKRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.97, ALogP 2, HBA 6, HBD 3, PSA 132.88, QED 0.52
Compound (SMILES): CN(C)[C@H]1CCCN(c2cccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc(Cl)s3)C(=O)OCC[S@+](C)[O-])c2)C1.Cl
InChIKey: RDMWFVKYNQNQRU-KRQWNTHJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: JWICRMLOBXOWAV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 221.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 298.34, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(NCCF)c1ccc2c3c1CCN3CCNC2
InChIKey: HSHKZHXJUHNDBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.32, ALogP 0.85, HBA 3, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CCC(CNC(=O)c1sc2c(F)c(OC)c(OC)cc2c1F)C(=O)O
InChIKey: QSLLFPJUMJPKNM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 85900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 373.38, ALogP 3.04, HBA 5, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: REAHIFHHLWAWOI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 4239 nM (pChEMBL 5.369999885559082)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): C[S@+]([O-])CCOC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCC[C@@H](O)C2)c1
InChIKey: KFHIYAGBQMINEV-RFNRBPIFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 578.13, ALogP 1.36, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): NC(=O)c1cccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)c1
InChIKey: OYTKLSULBHFFOW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.27, ALogP 4.47, HBA 4, HBD 2, PSA 85.08, QED 0.69
Compound (SMILES): COC1CN(C2CCc3nc(N[C@H](C)c4cccc(C(F)F)c4F)c4cn(C5CCOCC5)c(=O)cc4c3C2)C1
InChIKey: MHQBFWAHCQHPID-DUSLRRAJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs using less potent isomer by FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 556.63, ALogP 5.19, HBA 7, HBD 1, PSA 68.62, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2cccc(F)c2)cs1
InChIKey: COHHUYMDKYPGFD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 2375 nM (pChEMBL 5.619999885559082)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CCc1c(N2CC[C@@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: AVXCHMJUYQMHMZ-WYYITYDYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 606.14, ALogP 1.06, HBA 9, HBD 3, PSA 165.17, QED 0.24
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCc1nccn1C.Cl
InChIKey: NFKNCXDANWDGNL-AKXYIILFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 610.11, ALogP 1.62, HBA 10, HBD 3, PSA 159.93, QED 0.28
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NCC(F)F)c1c32
InChIKey: GJNVOHZANYBSHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.36, ALogP 2.1, HBA 3, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): CCCOCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: YJYWJCYXIXNAAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): CCc1c(N2CCN(CCO)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: VGOMVLXILDYRKX-CDSRAENBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 635.19, ALogP 1.2, HBA 9, HBD 3, PSA 168.41, QED 0.21
Compound (SMILES): O=C(Nc1ccc(C(F)F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: JAJGARUPEQAQOJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 330.36, ALogP 5, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(-c2cccc(Cl)c2)cs1
InChIKey: RJDISOJEPQPFQQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 670.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.79, ALogP 5.73, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CC(C)(O)Cn1cc(-c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)cn1
InChIKey: BEYMPUMSXZDYRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of wild type GLK (unknown origin)
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 501.59, ALogP 4.64, HBA 9, HBD 3, PSA 122.39, QED 0.33
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccccc1)C(C)C
InChIKey: AGRNXDATIDGSHV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Binding affinity to human recombinant HSD17B13 assessed as dissociation constant measured after 10 to 15 mins by MST analysis
Measurement: Kd = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.46, ALogP 5.29, HBA 4, HBD 1, PSA 53.43, QED 0.57
Compound (SMILES): CC(C)c1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: KGRLIBJEQRFRMK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 9542 nM (pChEMBL 5.019999980926514)
Descriptors: MW 391.32, ALogP 6.49, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(=O)NS(C)(=O)=O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cnoc1
InChIKey: WHISIOQLRQEZQP-LOASEHIUSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6R6I6
Assay: Agonist activity at rat RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 744.7, ALogP 5.81, HBA 8, HBD 3, PSA 156.7, QED 0.18
Compound (SMILES): CSCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: WWKVOHPIKCDHLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.42, ALogP 1.25, HBA 4, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)NC6CC6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)nc2)CC1
InChIKey: LVWWDTGLKDJRLO-SYLAHVNLSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 657.82, ALogP 4.43, HBA 10, HBD 4, PSA 131.43, QED 0.19
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1
InChIKey: DGVCCTJURVYOEM-QHHAFSJGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human partial length FLT3 D835Y mutant (580 to 969 residues) expressed in bacterial expression system by KINOMEscan analysis
Measurement: Kd = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 429.5, ALogP 4.35, HBA 5, HBD 2, PSA 80.06, QED 0.49
Compound (SMILES): COC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C
InChIKey: JLNIRPLGKIIBBC-ZDUSSCGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 500, ALogP 2.09, HBA 7, HBD 2, PSA 121.88, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o2)cc1Cl
InChIKey: KHDQXFGPHMQVDM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING R232 mutant transfected human THP-1 cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Luc based microplate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 777.3, ALogP 8.35, HBA 7, HBD 4, PSA 172.04, QED 0.09
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ccc(C(=O)NC6CC6)cn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: OIIAGCGLLYFUPU-NZLVZKABSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: FJTSRDJNSPTGCT-KRWDZBQOSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 461.54, ALogP 2.84, HBA 7, HBD 3, PSA 136.6, QED 0.6
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@@H]4O)ccc3OC)c12
InChIKey: GOSKAGBBCZLSSL-FJIJXJHWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 534.66, ALogP 3.04, HBA 10, HBD 5, PSA 139.71, QED 0.19
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1cc(F)cc(F)c1
InChIKey: IJCWVIHHPXGISQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): COc1cc(CNCCC(C)C)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: NICFMWRZPWQTTB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human KOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 343.43, ALogP 3.12, HBA 5, HBD 2, PSA 86.47, QED 0.68