lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: IUSQIVICVSUMRQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 4633 nM (pChEMBL 5.329999923706055)
Descriptors: MW 325.39, ALogP 2.54, HBA 4, HBD 2, PSA 87.25, QED 0.51
Compound (SMILES): COc1ccc(COc2cc(C(=O)NCCCN)ccc2NC(C)=O)cc1
InChIKey: CDPQZFBHHSCFKB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.44, ALogP 2.31, HBA 5, HBD 3, PSA 102.68, QED 0.59
Compound (SMILES): CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIKey: SLLJGGCSHDXKPT-GIBOGKFOSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 554.67, ALogP 7.37, HBA 8, HBD 1, PSA 58.34, QED 0.17
Compound (SMILES): CN(C)C/C=C/C(=O)N1CC[C@@H](OCC(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)C1
InChIKey: SYARFBBVLGMUMN-GYNVJAHHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 542.64, ALogP 2.32, HBA 8, HBD 1, PSA 111.96, QED 0.34
Compound (SMILES): O=C(Cn1c(CCNS(=O)(=O)c2cccnc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: NBMGXMCDXXGRPQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 475.57, ALogP 3.08, HBA 6, HBD 2, PSA 105.98, QED 0.41
Compound (SMILES): CCC(=O)N1Cc2ccccc2CN2CC[C@@]1(c1ccccc1)C2
InChIKey: BPYLNNSDHXOSED-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.44, ALogP 3.54, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
InChIKey: WOAOENGFAAUUGT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to NSD3 PWWP1 domain (263 to 398 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by SPR method
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.44, ALogP 4.52, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: WZXGYVZMFWCVNS-XVPUUEGOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1222.5
Compound (SMILES): N[C@@H](Cc1cc(I)c(Cc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: MTUGLISWKJCYIT-AWEZNQCLSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 774.9, ALogP 4.36, HBA 3, HBD 3, PSA 83.55, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: QYLQFUWDDRVOTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 606.47, ALogP 3.68, HBA 7, HBD 2, PSA 124.15, QED 0.2
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCN(C(C)C)CC5)cc4)ccn23)c2cc(F)ccc2n1
InChIKey: KNPAYODHVLRPPC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 479.6, ALogP 6.19, HBA 5, HBD 0, PSA 36.67, QED 0.31
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIKey: WHMOBHQOKHZGSE-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 479.54, ALogP 4.25, HBA 6, HBD 2, PSA 108.28, QED 0.39
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCC(=O)NO)[nH]c2c1=O
InChIKey: JBDVGVNIQOSQQT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 460.49, ALogP 3.34, HBA 6, HBD 4, PSA 125.45, QED 0.18
Compound (SMILES): C=CC(=O)N1CCCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: YMEBAWXLFPRUJP-OAQYLSRUSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 443.51, ALogP 2.5, HBA 6, HBD 2, PSA 108.28, QED 0.45
Compound (SMILES): Cc1cc(Nc2ccc(OC(F)(F)F)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: PYFGOOUDDKHTTH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 471.47, ALogP 5.24, HBA 8, HBD 2, PSA 93.02, QED 0.33
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSc2nnc(NC(=O)Cc3ccccn3)s2)s1
InChIKey: BYQMERQQICOTBB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human kidney glutaminase using [3H]-Glutamine as substrate in presence of inhibitor incubated for 45 mins by Perkin Elmer based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.63, ALogP 3.48, HBA 10, HBD 2, PSA 122.65, QED 0.25
Compound (SMILES): CCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)ccc21
InChIKey: BXZAQFVBTZPRQF-SFQUDFHCSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate incubated for 15 mins by indophenol method
Measurement: IC50 = 14150 nM (pChEMBL 4.849999904632568)
Descriptors: MW 496.61, ALogP 8.16, HBA 5, HBD 0, PSA 82.21, QED 0.07
Compound (SMILES): COc1cc(CNCCCCCCCN2C(=O)c3cccc4cccc(c34)C2=O)ccc1O
InChIKey: RGXUVVCWMGIKNT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 446.55, ALogP 4.89, HBA 5, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@@H]3CCOC3)nc2C1
InChIKey: HSWVJQBEXRKOBZ-QGZVFWFLSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inhibition of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as decrease in constitutive cAMP activity by HTRF assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 473.52, ALogP 2.91, HBA 7, HBD 1, PSA 79.82, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1.Cl.Cl
InChIKey: IKKLFEDUYFZNBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Affinity Biochemical interaction: (Enzymatic inhibition assay) EUB0000623aCl MAP3K5
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): CC1(CNC(=O)COc2cccc3c2CCCC3=O)CCN(C(=O)CCc2nc3ccccc3[nH]c2=O)CC1
InChIKey: HJVXIFWCJWCZMH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal FLAG-tagged and C-terminal strep-tagged human PARP10 (805 to 1025 residues) expressed in baculovirus infected Sf9 cells assessed as reduction in NAD+-dependent ADP ribosylation using histone as substrate incubated for 1 hr in presence of biotinylated NAD+ and activated DNA by chemiluminescence based microplate reader assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 530.63, ALogP 3.2, HBA 6, HBD 2, PSA 121.46, QED 0.46
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(C)OC(=O)c4ccccc4)cc3F)c2cc1OC
InChIKey: AKBWRXIKJQBAEV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 22.74 nM (pChEMBL 7.639999866485596)
Descriptors: MW 490.49, ALogP 5.37, HBA 7, HBD 1, PSA 95.98, QED 0.33
Compound (SMILES): COc1cc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
InChIKey: UVVQLQQNGHYTOL-JIVXZRRKSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human PTK2 (411-689 residues) expressed in Hi-5 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1061.15
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc(C(=O)Nc3ccccc3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: KJELVKWMZHVGSD-KKSFZXQISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 457.45, ALogP 4.83, HBA 4, HBD 2, PSA 80.32, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)s1
InChIKey: SPZMRFVNCRFNBJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT induced androgen receptor transcription in human LNCaP cells cotransfected with PSA-luc and renilla plasmid incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.57, ALogP 4.32, HBA 6, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): CCN1CCN(Cc2csc(-c3ccc4c(c3)c(/C(=N/Nc3nc(-c5ccc(F)cc5)c(C#N)s3)C(F)(F)F)cn4CC)n2)CC1
InChIKey: GBLLKYIDIZNWBH-MIDJFWNWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 666.77, ALogP 7.43, HBA 10, HBD 1, PSA 85.37, QED 0.1
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)ncn3CC2CC2)c(OC)c1
InChIKey: QIATUTKVKGZJDQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 324.38, ALogP 3.6, HBA 6, HBD 1, PSA 61.2, QED 0.75
Compound (SMILES): C=CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1
InChIKey: KWVANYXNEBSXDF-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 454.98, ALogP 5.03, HBA 4, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): CC1N(C(=O)Nc2cccc(Cl)c2)C(=O)c2ccccc2S1(=O)=O
InChIKey: UMZZTUYMSJOEAI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation using arachidonic acid as substrate preincubated for 10 mins measured after substrate addition by microplate reader based enzyme immunoassay
Measurement: IC50 = 98800 nM (pChEMBL 4)
Descriptors: MW 364.81, ALogP 3.15, HBA 4, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): CC(C)OP(=O)(COCCn1sc(NC(=O)c2ccccc2)nc1=O)OC(C)C
InChIKey: JLHJOHGZTYSXDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.46, ALogP 3.57, HBA 9, HBD 1, PSA 108.75, QED 0.42
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: LBLHUSUJRZERDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3815 nM (pChEMBL 5.420000076293945)
Descriptors: MW 405.46, ALogP 2.37, HBA 8, HBD 1, PSA 125.38, QED 0.47
Compound (SMILES): O=C(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)Nc1ccccc1
InChIKey: CCGARMIFJDJBAE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 438.53, ALogP 4.74, HBA 4, HBD 2, PSA 76.02, QED 0.44
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3ccc(Cl)cc3c2=O)cc1
InChIKey: QTXLUZLLRISUJM-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.81, ALogP 2.63, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: RRFIGBGLRVMLOK-BPAOWUMVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 881.99, ALogP -1.38, HBA 11, HBD 13, PSA 355.76, QED 0.03
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3cccc(F)c3c2=O)cc1
InChIKey: GOUPEUKVQKMWGR-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.36, ALogP 2.12, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1C1CCN(C2CCOCC2)CC1
InChIKey: WJTWXLSZXQYDDG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 516.62, ALogP 5.59, HBA 6, HBD 1, PSA 83.28, QED 0.38
Compound (SMILES): CCOCCC(=O)Nc1ccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIKey: SWGBXBBUBMFWRV-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 497.56, ALogP 3.61, HBA 7, HBD 3, PSA 126.3, QED 0.25
Compound (SMILES): c1ccc(Cc2cncc3c2CC[C@@H]2CNCCN32)cc1
InChIKey: YEAATRDZIJRTNR-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(C(CC)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: XDFVYFGUZKKLGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 405.5, ALogP 3.62, HBA 4, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): Cc1ccc2c(C)c(CC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1
InChIKey: UQSKZKPXXVOXCZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 388.43, ALogP 3.23, HBA 6, HBD 1, PSA 90.02, QED 0.53
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4ccc(C)cc4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: AUFLMLPYFHDADP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 12.35 nM (pChEMBL 7.909999847412109)
Descriptors: MW 546.6, ALogP 6.7, HBA 7, HBD 1, PSA 95.98, QED 0.25
Compound (SMILES): Cc1cn([C@@H](C)[C@]2(F)CCNC2)c2nc(C(N)=O)cc(Cl)c12
InChIKey: HDYFVAJZXGMYBL-VFZGTOFNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 324.79, ALogP 2.36, HBA 4, HBD 2, PSA 72.94, QED 0.91
Compound (SMILES): c1ccc(-c2nccc3c4ccccc4n(Cc4ccc5ccccc5c4)c23)nc1
InChIKey: GFNWFOGZRCWFBR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: Ki = 6613.8 nM (pChEMBL 5.179999828338623)
Descriptors: MW 385.47, ALogP 6.45, HBA 3, HBD 0, PSA 30.71, QED 0.35
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ncc4ccc(-c5cnn(C)c5)cc4n3)ccn2)CC1
InChIKey: NUURKRSXWVVVCJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.5, ALogP 2.43, HBA 8, HBD 1, PSA 92.07, QED 0.53
Compound (SMILES): O=c1cc(OCCn2cc(COn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: RFNLBGDGZDLURE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 4322 nM (pChEMBL 5.360000133514404)
Descriptors: MW 404.39, ALogP 1.84, HBA 10, HBD 0, PSA 110.09, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CCO)c3)ncn2)c1
InChIKey: BCSRMXDDIRDZEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 350.38, ALogP 2.2, HBA 7, HBD 3, PSA 104.96, QED 0.56
Compound (SMILES): CCCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: NOSAVSWAPDPQJU-MHZLTWQESA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 544.7, ALogP 4.37, HBA 6, HBD 4, PSA 131.14, QED 0.27
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)COc2cnc(N)cc2-3)c1
InChIKey: BEPHQLKTGFSXCX-CYBMUJFWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.43, ALogP 3.72, HBA 5, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): CN1CCN(c2nc3ncc(I)cc3n3cnnc23)CC1
InChIKey: KJARIWMPADKIOR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 395.21, ALogP 1.03, HBA 7, HBD 0, PSA 62.45, QED 0.57
Compound (SMILES): CC(C)c1cc(C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cn3c(=O)c(F)cn(C4CCCO4)c3=O)cc2)c(O)cc1O
InChIKey: HVHPXTOEOVZTDG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human full-length C-terminal Hsi-tagged HSP90alpha (1 to 732 residues) expressed in Escherichia coli measured after 2 to 3 hrs by FITC-labeled geldanamycin probe based fluorescence polarization assay
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 608.07, ALogP 5.54, HBA 8, HBD 2, PSA 114, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIKey: XBQGYSADMACISA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.33, ALogP 1.37, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccc(OC(F)(F)F)cc5)noc4C4CC4)CC3)cc21
InChIKey: ISGUVZPAKRMEGF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 587.57, ALogP 6.83, HBA 7, HBD 1, PSA 89.96, QED 0.21
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NCCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
InChIKey: BXTZKXIVCPXSJS-NAAWPRQVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 5 hrs by One-Glo luciferase assay
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 707.92, ALogP 1.48, HBA 8, HBD 7, PSA 208.98, QED 0.1
Compound (SMILES): Oc1c(C(c2ccc(F)cc2)N2CCCCC2)ccc2cncnc12
InChIKey: IFAUDODREFDNNI-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 337.4, ALogP 4.05, HBA 4, HBD 1, PSA 49.25, QED 0.78
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1ccc(NC(=O)Cc2cccnc2)cc1Cl
InChIKey: WMIDDEZRIJZIMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.9, ALogP 6.14, HBA 3, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)C(NC(=O)Nc1ccccc1F)C2
InChIKey: ZKMDUGLDNKLUCG-BLBWXKFCSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 290.38, ALogP 4.16, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: WJXARWOCMOVEEV-CUZNLEPHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1212.46
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccccc2)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: SQDBLVWHFSXYMX-HPNDGRJYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 511.4, ALogP 5.15, HBA 6, HBD 1, PSA 88.74, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4nccc(Cl)c34)cs2)c1
InChIKey: YOOCGXLWJUEWKD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.96, ALogP 3.89, HBA 6, HBD 3, PSA 116.84, QED 0.4
Compound (SMILES): Cc1cccnc1CNc1nccc(-c2cnn(-c3ccccc3F)c2)n1
InChIKey: HXSMOEHAAMQPQP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged DYRK1B (unknown origin) incubated for 30 mins using DYRKtide by ADP-Glo assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.4, ALogP 3.78, HBA 6, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): CCCCNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIKey: XUHIACIAUPZYLQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated with enzyme for 30 mins followed by incubation with substrate for 30 mins by Amplex Red reagent based fluorometric method
Measurement: IC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 475.57, ALogP 5.12, HBA 8, HBD 1, PSA 101.26, QED 0.18
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cccnc6)cc45)nc23)c1
InChIKey: PYAYDDOFEZDCIM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.41, ALogP 4.76, HBA 5, HBD 2, PSA 96.03, QED 0.44
Compound (SMILES): NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BLMHAOGGJQDPLX-LKCKTBJASA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 280.24, ALogP -2.49, HBA 9, HBD 4, PSA 162.4, QED 0.47
Compound (SMILES): CC1=C[C@@H]2CN(C(=O)N2OC(F)(F)C(=O)O)[C@@H]1C(N)=O
InChIKey: QYPIGCMIMCHYCS-RITPCOANSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Beta-Lactamase Enzymes: A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nitrocefin (SynGene, Bangalore, India) was used at 100 μM. Enzyme activity was monitored by the 490 nm absorbance increase upon nitrocefin hydrolysis. Assays were performed in clear polystyrene 384-well plates (Greiner Bio-One, Monroe, N.C.). Absorbance was measured for 1 hour at 30-s intervals using a Spectramax absorbance plate reader (Molecular Devices, Sunnyvale, Calif.). Measurement of beta-lactamase inhibition by INHIBITOR employed serial 3-fold dilutions of the inhibitor in assay buffer, ranging from 100 μM to 62.7 pM. A background absorbance progress curve for a control lacking enzyme and inhibitor was subtracted from each progress curve.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 291.21, ALogP -0.48, HBA 4, HBD 2, PSA 113.17, QED 0.68
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(CN3CCC(C(N)=O)CC3)Oc3ccc([N+](=O)[O-])cc3)ccc12
InChIKey: DISYOJWDBZEULC-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 571.63, ALogP 4.62, HBA 8, HBD 1, PSA 138.14, QED 0.16
Compound (SMILES): Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)nc23)s1
InChIKey: SARBEIKXORZSIM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.49, ALogP 4.58, HBA 7, HBD 3, PSA 122.05, QED 0.38
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CN3CCN(Cc4ccc(-n5c(O)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC1)c1nnc(C)n1-2.Cl
InChIKey: BKCLODCLAKHBOU-KYYDUREMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human BRD4 BD1 and BD2 expressed in Escherichia coli BL21 incubated for 2 hrs under shaking condition by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 889.53, ALogP 7.73, HBA 14, HBD 3, PSA 161.26, QED 0.12
Compound (SMILES): C[C@@H](Nc1ccn2ncc(NC(=S)N3CC[C@H](O)C3)c2n1)c1cc(F)ccc1F
InChIKey: HXMDJVFGHZQBRE-YPMHNXCESA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Trk-C (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 418.47, ALogP 2.94, HBA 6, HBD 3, PSA 77.72, QED 0.56
Compound (SMILES): CN1CCN(C2CCN(c3nccc4[nH]c(-c5cc(F)cc(F)c5)cc34)CC2)CC1
InChIKey: UDBFUCNDDHVBIO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.5, ALogP 3.72, HBA 4, HBD 1, PSA 38.4, QED 0.71
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIKey: UVAMEBCRKHYLMF-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 528.66, ALogP 3.75, HBA 7, HBD 1, PSA 90.9, QED 0.43
Compound (SMILES): CCn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ncnc5cc(OC)c(OC)cc45)c(F)c3)nccc21
InChIKey: VLCBGQMMZQVXOI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 581.58, ALogP 6.86, HBA 9, HBD 1, PSA 100.39, QED 0.21
Compound (SMILES): COc1cccc(F)c1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1
InChIKey: RXLKGKJSOZFSEN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 490.49, ALogP 4.18, HBA 9, HBD 1, PSA 106.79, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2ccc(Cl)cc2)ccc1O
InChIKey: MFNGDMYATMLOTC-YCRREMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 360.8, ALogP 2.82, HBA 4, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1ccc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GJSFOVRXVQVFSK-QTXLZRIBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B (unknown origin)
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 432.95, ALogP 2.74, HBA 7, HBD 4, PSA 103.43, QED 0.52
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: IKBQHNYWAGFECR-DLBZAZTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.5, ALogP 2.07, HBA 5, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=c1cc(OCCn2cc(Cn3nc4ccccc4n3)nn2)c2ccccc2o1
InChIKey: XEPATUSTLKKSTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 388.39, ALogP 2.26, HBA 9, HBD 0, PSA 100.86, QED 0.41
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC3COC3)c2)c1)Nc1c(F)cccc1Cl
InChIKey: ANCCTLHKRLRSAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.87, ALogP 3.5, HBA 6, HBD 3, PSA 97.28, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2cc(C(=O)NCC(=O)O)ccc2NC(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: CORWQFLKJCXVKC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 644.32, ALogP 4.38, HBA 6, HBD 4, PSA 150.06, QED 0.35
Compound (SMILES): CCN(Cc1ccc(Br)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIKey: ISTWNTPERXHWQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.39, ALogP 4.06, HBA 6, HBD 0, PSA 64.43, QED 0.48
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(CC3CC3)C(=O)N4)ncnc21
InChIKey: MVOPNSVHHNOXSF-VWLOTQADSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.52, ALogP 4.29, HBA 7, HBD 1, PSA 98.48, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3[nH]cc(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c3c2)cn1
InChIKey: ARMDNOOTUCOOTK-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.46, ALogP 4.21, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: ANLSYXPCDSYZSP-SKAORLFQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 954.92, ALogP -5.94, HBA 16, HBD 12, PSA 429.94, QED 0.1
Compound (SMILES): CC(C)CCOc1nc(-c2ccc(C(=O)O)cc2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: OFPIQLPIKPKQQH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.59, ALogP 4.54, HBA 5, HBD 3, PSA 108.75, QED 0.51
Compound (SMILES): COc1cccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)n1
InChIKey: YPENMTXFOTWVDG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 364.24, ALogP 3.63, HBA 5, HBD 0, PSA 57.01, QED 0.76
Compound (SMILES): CCOC(=O)c1cccc(-c2ccsc2)c1
InChIKey: UKQLYCKSOOYCPC-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 232.3, ALogP 3.59, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CCCCOc1cc2nccc(Oc3ccc(N/C(CCOC)=N/S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)cc3F)c2cc1OC
InChIKey: TVUZTTOCBQDQPS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 16.53 nM (pChEMBL 7.78000020980835)
Descriptors: MW 664.58, ALogP 8.04, HBA 7, HBD 1, PSA 108.34, QED 0.08
Compound (SMILES): CC(C)C(=O)N1CCC(C[C@@H](c2nc3ccccc3n2C2CC2)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
InChIKey: LGDOSDLMVJDFKU-YTTGMZPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced Fluorecein-SRC2-2 coactivator peptide recruitment by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 623.73, ALogP 7.1, HBA 6, HBD 0, PSA 87.98, QED 0.19
Compound (SMILES): CN1CCCCC1CCN1c2ccc(Br)cc2[Se]c2cc(Br)ccc21.Cl
InChIKey: PYYZTZRTNNOLCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human D2 receptor (unknown origin) expressed in HEK293 cell membranes
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 529.18
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: VKOYXFKXWUQAMB-XRCHNQPISA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 846, ALogP 2.69, HBA 15, HBD 3, PSA 198.27, QED 0.1
Compound (SMILES): CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIKey: DXHHTBFTEXRKKB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at full length human STING expressed in HEK293T cotransfected with pISRE-luc and cGAS incubated for 24 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 2.72, HBA 7, HBD 2, PSA 117.06, QED 0.6
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)OC(C)c2cnccc2-3)c1
InChIKey: MZBLKPUSLVWLBU-GICMACPYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 374.44, ALogP 4.7, HBA 4, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): O=C(NCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)C1CC1
InChIKey: NIDDSEZQRJOBEU-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.37, ALogP 2.3, HBA 5, HBD 2, PSA 87.97, QED 0.6