lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C(O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: ZASUYZQUSFFDOQ-AACQVBLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 36.99 nM (pChEMBL 7.429999828338623)
Descriptors: MW 523.15, ALogP 4.26, HBA 2, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): O=C(OCCF)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: CJJUYQAVCJRKRK-KOSPPIAVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 569.2, ALogP 4.69, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): Cc1cc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: CHQZHGLXVFJOAI-QHNQYTFYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.62, ALogP 3.53, HBA 8, HBD 3, PSA 117.71, QED 0.44
Compound (SMILES): CCc1cc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc(C)c1CCC(=O)O
InChIKey: JVFNCNSLPZOKHG-WIYYLYMNSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human recombinant S1P4 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.58, ALogP 5.96, HBA 5, HBD 1, PSA 76.22, QED 0.52
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: ZNZYHCAWXHUQGO-YIDNPFNZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 485.65, ALogP 3.63, HBA 6, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3cccc(F)c3)s2)cc1
InChIKey: XXPNMHPZWJXACX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 542.05, ALogP 6.41, HBA 5, HBD 1, PSA 80.31, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: MDMLFHGEDDZHNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 promoter
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.61, ALogP 5.02, HBA 6, HBD 1, PSA 93.2, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: GRWNPFJXINLSNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: PDIFKINHSRCGJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.51, ALogP 6.93, HBA 5, HBD 1, PSA 80.31, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIKey: LBQKMXLASKZBHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat expressed in Escherichia coli BL21 assessed as effect on recruitment of SRC1/2 after 1 hr by dual-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.39, ALogP 5.09, HBA 5, HBD 1, PSA 76.13, QED 0.56
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccncc1
InChIKey: UOWGYMNWMDNSTL-ONEGZZNKSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Mixed type inhibition of human PFKFB3 expressed in Escherichia coli BL21 (DE3) assessed as reduction in NADH consumption using fructose-6-phosphate incubated for 15 mins by spectrophotometry based pyruvate kinase and LDH enzyme coupled kinetic assay
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.24, ALogP 2.37, HBA 3, HBD 0, PSA 42.85, QED 0.58
Compound (SMILES): Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(C)(=O)=O)c3)nn12
InChIKey: MYFFGZYMLKZBPZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of H2K9(Ac)K13(Ac)K15(Ac) peptide from BRD9 bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 438.51, ALogP 2.46, HBA 8, HBD 1, PSA 101.72, QED 0.52
Compound (SMILES): Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(=O)(=O)c4ccccc4Cl)c3)nn12
InChIKey: WLUMGCPGWDQOSB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of H2K9(Ac)K13(Ac)K15(Ac) peptide from BRD9 bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.03, ALogP 4.54, HBA 8, HBD 1, PSA 101.72, QED 0.35
Compound (SMILES): Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)nn12
InChIKey: RHPSSUMJYGAMNR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 535.03, ALogP 4.54, HBA 8, HBD 1, PSA 101.72, QED 0.35
Compound (SMILES): CCC(=O)Nc1cc(-c2nn3c(C)nnc3c3ccccc23)ccc1C
InChIKey: PMYGONIFXBXQCE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.41, ALogP 3.91, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: UTHVSBDCNLCZHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.46, ALogP 2.81, HBA 6, HBD 0, PSA 80.46, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1
InChIKey: WLMCRYCCYXHPQF-ZVMUOSSASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1015.31
Compound (SMILES): O=C(Cc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: DDCAUPBWFJKZDY-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 426.88, ALogP 3.31, HBA 6, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): O=c1[nH]c2sccc2c2ccccc12
InChIKey: LQJVOLSLAFIXSV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P18493
Assay: Inhibition of bovine ARTD1 assessed as incorporation of [adenine-2,8-3H]NAD after 1 hr by liquid scintillation spectrometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 201.25, ALogP 2.74, HBA 2, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cnco3)cc2)on1
InChIKey: HFCLIEBJTGJKSV-AEFFLSMTSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to 6xHis-tagged VHL (1 to 213 residues)/Elongin B/Elogin C (unknown origin) expressed in Escherichia coli BL21 cells using FAM-DEALAHyp-YIPD as substrate assessed as dissociation constant by ITC analysis
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 410.43, ALogP 1.46, HBA 7, HBD 2, PSA 121.7, QED 0.63
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1
InChIKey: FEFYMYQFVDBQAU-MJGOQNOKSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Fluorescence Polarization Assay (1% DMSO): Ability of VHL ligands to compete for the HIF 1 a binding site on VCB was determined through a fluorescence polarization competition assay as described in Buckley et al. JACS, 2012, 134, 4465-4468, WO 2013/106643, and US 2014-0356322, which are incorporated herein by reference in their entirety for all purposes (1% DMSO).
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 440.53, ALogP 2.24, HBA 7, HBD 2, PSA 108.56, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XQSBANOJNRJJIQ-PCXPZXRNSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1/CoREST preincubated for 5 mins followed by ART-(N,N-dimethyl-K)-QTARKSTGGKAPRKQLA substrate addition measured after 25 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 2280.74
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1
InChIKey: ACGHLMNRRAVGJC-CTNGQTDRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 435.47, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: VFPYGNNOSJWBHF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 610.6, ALogP 5.98, HBA 4, HBD 1, PSA 94.99, QED 0.18
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: QPSUYVALAOXFGL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) DNA binding activity by EMSA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 625.62, ALogP 5.4, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3ccccc3c2)c(C(N)=O)c1N
InChIKey: JOJOVBICKPOJFI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 308.39, ALogP 3.14, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2c1
InChIKey: ISFDEYBYSUBPMR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 352.44, ALogP 3.54, HBA 5, HBD 2, PSA 96.16, QED 0.75
Compound (SMILES): C#CCO[C@@H]1CCc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIKey: ZCXPLHTWEZNUGW-IPVWATMDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (unknown origin) after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 496.65, ALogP 1.94, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): C#CCO[C@H]1CCc2ccccc2[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIKey: ZCXPLHTWEZNUGW-OTGYPNLISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (unknown origin) after 20 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.65, ALogP 1.94, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): C#CCO[C@H]1CCc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIKey: ZCXPLHTWEZNUGW-KGZUAYNTSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (unknown origin) after 20 mins by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.65, ALogP 1.94, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): C#CCO[C@@H]1CCc2ccccc2[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIKey: ZCXPLHTWEZNUGW-ZNKILWFQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (unknown origin) after 20 mins by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 496.65, ALogP 1.94, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
InChIKey: YJLHAVCBMPSMFN-URPJFFLJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR2 domain (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 963.23, ALogP 2.85, HBA 10, HBD 6, PSA 199.54, QED 0.14
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: IOISINYXKTVMBM-IDVLALEDSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of recombinant JMJD1A (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 319.36, ALogP 3.01, HBA 4, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: YZGFCPABVFIIST-VOMIJIAVSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of recombinant JMJD3 (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 404.47, ALogP 2.9, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: WVMBEBUZWDQNJI-FDOHDBATSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of recombinant JMJD1A (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 418.5, ALogP 3.29, HBA 5, HBD 4, PSA 117.34, QED 0.42
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: BGVNUCMTSABTGD-BHDTVMLSSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant FBXL11 (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 432.52, ALogP 3.68, HBA 5, HBD 4, PSA 117.34, QED 0.38
Compound (SMILES): COC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: GDIPAQOCWAFNMZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of recombinant JMJD2E (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.23, ALogP 1.63, HBA 5, HBD 1, PSA 89.38, QED 0.84
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccnc(-c3cc(C(=O)O)ccn3)c2)cc1.O=C(O)C(F)(F)F
InChIKey: RISAYHSKDUNHCU-MCJVGQIASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Pichia pastoris using kynuramine as substrate after 5 mins
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.4, ALogP 2.91, HBA 5, HBD 3, PSA 118.2, QED 0.63
Compound (SMILES): COC(=O)c1ccnc(-c2cc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)ccn2)c1.Cl
InChIKey: BPBLNCUETGHAPD-CJRXIRLBSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of recombinant JMJD3 (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 388.43, ALogP 3, HBA 6, HBD 2, PSA 107.2, QED 0.65
Compound (SMILES): NC(=O)c1c(-c2ccc3ccccc3c2)nn(CC(F)(F)F)c1N
InChIKey: VDZHLFXFLUTSGH-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 334.3, ALogP 2.95, HBA 4, HBD 2, PSA 86.93, QED 0.77
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3cc(O)ccc3c2)c(C(N)=O)c1N
InChIKey: UDDXHPWOKOGREN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 2.85, HBA 5, HBD 3, PSA 107.16, QED 0.67
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: XZLFLNWUBLMFQW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of recombinant Plasmodium falciparum PKG assessed as decrease in depletion of ATP by Kinase glo luciferase assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.43, ALogP 2.93, HBA 6, HBD 2, PSA 109.05, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2ccc(O)c(O)c2)CC1
InChIKey: DNVXABBKUHQVDA-CPNJWEJPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.38, ALogP 2.26, HBA 6, HBD 2, PSA 68.53, QED 0.67
Compound (SMILES): O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIKey: KTZBSMNIDRHAES-ATIKGZCNSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 490.58, ALogP 3.39, HBA 6, HBD 2, PSA 85.89, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: XYGLPQKLFZTJNU-UZSVIBPSSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 597.71, ALogP 3.84, HBA 8, HBD 3, PSA 133.45, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: BHGGDODFQBKJAC-RIVUNLKLSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 615.73, ALogP 3.53, HBA 7, HBD 3, PSA 124.22, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCCN/C(=N\C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: XCLWZPPKPAYIQR-KKYNAJBLSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 759.86, ALogP 4.74, HBA 10, HBD 4, PSA 184.14, QED 0.08
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: AEZTZVXEQNZMAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): Oc1cccc(-c2nc(N3CCSCC3)c3ncccc3n2)c1
InChIKey: LAJOOPKTQLJXTO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 324.41, ALogP 2.95, HBA 6, HBD 1, PSA 62.14, QED 0.78
Compound (SMILES): O=S1(=O)CCN(c2nc(-c3cccc(O)c3)nc3cccnc23)CC1
InChIKey: RNKIPURTYKETCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.41, ALogP 1.63, HBA 7, HBD 1, PSA 96.28, QED 0.75
Compound (SMILES): CN1CCN(c2nc(-c3cccc(O)c3)nc3cccnc23)CC1
InChIKey: LGKDZRALOVFRQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 2.15, HBA 6, HBD 1, PSA 65.38, QED 0.78
Compound (SMILES): Oc1cccc(-c2nc(N3CCC(F)(F)CC3)c3ncccc3n2)c1
InChIKey: NPBGCHVKHZYPBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.35, ALogP 3.63, HBA 5, HBD 1, PSA 62.14, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cccc(O)c3)nc3cccnc23)C[C@H](C)O1
InChIKey: KBLPKWQHUKCBAS-BETUJISGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.4, ALogP 3.01, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): Oc1ccccc1-c1nc(N2CCOCC2)c2ncccc2n1
InChIKey: CAADCUOKCJXUCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): Oc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: DUOYAQJOFYTACW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: UVVYEWWPEVHICD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.37, ALogP 2.54, HBA 6, HBD 0, PSA 60.37, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: IKYAGFYODTVWAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 322.37, ALogP 2.54, HBA 6, HBD 0, PSA 60.37, QED 0.74
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: XXWFFCFOQNPIOZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 322.37, ALogP 2.02, HBA 6, HBD 1, PSA 71.37, QED 0.8
Compound (SMILES): OCc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: STKQYCIYWSDBHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 322.37, ALogP 2.02, HBA 6, HBD 1, PSA 71.37, QED 0.8
Compound (SMILES): Nc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: OATNLNQDKBCRMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 77.16, QED 0.73
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: MFXSRQDXRUJPEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 77.16, QED 0.73
Compound (SMILES): c1cncc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: RJCXKCQDZMPEQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 11920 nM (pChEMBL 4.920000076293945)
Descriptors: MW 293.33, ALogP 1.92, HBA 6, HBD 0, PSA 64.03, QED 0.72
Compound (SMILES): c1cnc2c(N3CCOCC3)nc(-c3ccc4cn[nH]c4c3)nc2c1
InChIKey: SLKIPRPJNHWGFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 332.37, ALogP 2.4, HBA 6, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): c1cnc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc2c1
InChIKey: LCKAQBVCMNLBPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 332.37, ALogP 2.4, HBA 6, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1
InChIKey: MCDDZMMDVXAFRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 308.35, ALogP 1.51, HBA 7, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1
InChIKey: NNPNFQBRMCHWBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 309.33, ALogP 0.9, HBA 8, HBD 1, PSA 102.94, QED 0.74
Compound (SMILES): CC(=O)Nc1ncc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1
InChIKey: YZDZNOLLDBZBNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.37, ALogP 1.28, HBA 8, HBD 1, PSA 106.02, QED 0.75
Compound (SMILES): CC(=O)N(C(C)=O)c1ncc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1
InChIKey: KZNBSMCTWITRED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.41, ALogP 1.22, HBA 9, HBD 0, PSA 114.3, QED 0.65
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cccnc3n2)c1
InChIKey: BAUJGAAVCKPEHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3cccnc3n2)c1
InChIKey: ATOYGHKJTIKHRW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.37, ALogP 2.02, HBA 6, HBD 1, PSA 71.37, QED 0.8
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cccnc3n2)cn1
InChIKey: YLXILPLJXMFTQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 309.33, ALogP 0.9, HBA 8, HBD 1, PSA 102.94, QED 0.74
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: ZLCCZODSXXODNP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.41, ALogP 2.28, HBA 6, HBD 2, PSA 92.27, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccc(CO)c1
InChIKey: IWGYKKQUKQZOMH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 456.51, ALogP 3.66, HBA 7, HBD 3, PSA 112.5, QED 0.42
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: NUVCPSZAUMDZDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.51, ALogP 3.66, HBA 7, HBD 3, PSA 112.5, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccc(O)c1
InChIKey: VVFWKPYHLDVFKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 442.48, ALogP 3.88, HBA 7, HBD 3, PSA 112.5, QED 0.44
Compound (SMILES): O=C(Nc1ccc(O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: VJWIEZXVCVSSRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 442.48, ALogP 3.88, HBA 7, HBD 3, PSA 112.5, QED 0.41
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: QPGGJLJWPWILAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 427.47, ALogP 3.57, HBA 7, HBD 2, PSA 105.16, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccnc1
InChIKey: BBWOBAJVRZKBTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.47, ALogP 3.57, HBA 7, HBD 2, PSA 105.16, QED 0.51
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: QZNXITNZMZADJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 456.51, ALogP 3.66, HBA 7, HBD 3, PSA 112.5, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: YIHQTKFVUKDKDQ-FXEFVXDJSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 513.59, ALogP 3.39, HBA 8, HBD 1, PSA 101.55, QED 0.48
Compound (SMILES): O=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: VBOBVMMYZHORIY-VQKSECAYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 614.7, ALogP 3.81, HBA 8, HBD 1, PSA 112.63, QED 0.32
Compound (SMILES): O=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: WCQXADJIYXVGOP-MRKXFKPJSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 467.52, ALogP 3.08, HBA 7, HBD 0, PSA 83.53, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: ZEDXCXXZRPRCMB-DJOAIXOZSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 598.69, ALogP 4.27, HBA 9, HBD 2, PSA 130.65, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: NRNTUCUWQCEXKS-VCILPBCZSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 541.6, ALogP 3.31, HBA 9, HBD 1, PSA 118.62, QED 0.36
Compound (SMILES): Oc1cc(O)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: XGGJRXOHVXJAGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged full length human PI3Kalpha M772A mutant expressed in baculovirus-infected sf9 cells after 30 mins by TR-FRET assay
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 364.36, ALogP 2.69, HBA 8, HBD 2, PSA 104.74, QED 0.56
Compound (SMILES): Cc1cc(N)nc(COC[C@@H]2C[C@@H](OCc3cc(C)cc(N)n3)CN2)c1
InChIKey: NUKSCYDKRQJOFO-WMLDXEAASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 2271 nM (pChEMBL 5.639999866485596)
Descriptors: MW 357.46, ALogP 1.72, HBA 7, HBD 3, PSA 108.31, QED 0.69
Compound (SMILES): Cc1cc(N)nc(COC[C@H]2C[C@@H](OCc3cc(C)cc(N)n3)CN2)c1
InChIKey: NUKSCYDKRQJOFO-RHSMWYFYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 5588 nM (pChEMBL 5.25)
Descriptors: MW 357.46, ALogP 1.72, HBA 7, HBD 3, PSA 108.31, QED 0.69
Compound (SMILES): Cc1cc(N)nc(COC[C@H]2C[C@H](OCc3cc(C)cc(N)n3)CN2)c1
InChIKey: NUKSCYDKRQJOFO-PBHICJAKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 2954 nM (pChEMBL 5.53000020980835)
Descriptors: MW 357.46, ALogP 1.72, HBA 7, HBD 3, PSA 108.31, QED 0.69
Compound (SMILES): Cc1cc(N)nc(COC[C@@H]2C[C@H](OCc3cc(C)cc(N)n3)CN2)c1
InChIKey: NUKSCYDKRQJOFO-YOEHRIQHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 1902 nM (pChEMBL 5.71999979019165)
Descriptors: MW 357.46, ALogP 1.72, HBA 7, HBD 3, PSA 108.31, QED 0.69
Compound (SMILES): Cc1cc(N)nc(COCCOC[C@@H]2C[C@@H](OCc3cc(C)cc(N)n3)CN2)c1
InChIKey: KUDSSHPWPXPCSX-QFBILLFUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 2316 nM (pChEMBL 5.630000114440918)
Descriptors: MW 401.51, ALogP 1.74, HBA 8, HBD 3, PSA 117.54, QED 0.52
Compound (SMILES): Cc1cc(N)nc(COCCOC[C@H]2C[C@@H](OCc3cc(C)cc(N)n3)CN2)c1
InChIKey: KUDSSHPWPXPCSX-VQIMIIECSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex measured up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.51, ALogP 1.74, HBA 8, HBD 3, PSA 117.54, QED 0.52
Compound (SMILES): Cc1cc(N)nc(CO[C@H]2CN[C@H](COCCOCc3cccc(F)c3)C2)c1
InChIKey: HBLUENCDTVSVQJ-AZUAARDMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 5858 nM (pChEMBL 5.230000019073486)
Descriptors: MW 389.47, ALogP 2.59, HBA 6, HBD 2, PSA 78.63, QED 0.61
Compound (SMILES): Cc1cc(N)nc(CO[C@H]2CN[C@@H](COCCOCc3cccc(F)c3)C2)c1
InChIKey: HBLUENCDTVSVQJ-UYAOXDASSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 8472 nM (pChEMBL 5.070000171661377)
Descriptors: MW 389.47, ALogP 2.59, HBA 6, HBD 2, PSA 78.63, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)cc1
InChIKey: GWTAOAWWDHYJKW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 582.58, ALogP 7.49, HBA 4, HBD 3, PSA 103.95, QED 0.18