lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC1Cc2c(cnn2CC)CC1Nc1nc2c(-c3cc(F)c(F)c(F)c3C)cccn2n1
InChIKey: AYNXXZFORSDCMJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 470.5, ALogP 4.32, HBA 7, HBD 1, PSA 69.27, QED 0.43
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4Cl)cccn3n1)C2
InChIKey: TZCXHOJPNBMDIP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(OC)c4)cccn3n1)C2
InChIKey: VZUXGNJWSXEGLG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: PFHPUQTYKDOHGM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.49, ALogP 4.42, HBA 6, HBD 1, PSA 60.04, QED 0.53
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(Cl)c4)cccn3n1)C2
InChIKey: YYGKOOZHHBFTGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.88, ALogP 3.63, HBA 7, HBD 1, PSA 72.93, QED 0.57
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4CC(C)C)C3)nc12
InChIKey: ASBIYGBMBQYECQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.52, ALogP 4.67, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): CCCCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: FWUMZYLQQFMPHQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.55, ALogP 5.2, HBA 6, HBD 1, PSA 60.04, QED 0.41
Compound (SMILES): CCc1nnn2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: ODQQWZYZEODZKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4C)cccn3n1)C2
InChIKey: NSHYPFAOUWKHKF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.48, ALogP 3.89, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4)cccn3n1)C2
InChIKey: RTJRFGHOFZRTRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.44, ALogP 3.72, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(C)nc4)cccn3n1)C2
InChIKey: MSECXZDYGYTFKC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cnccc4C)cccn3n1)C2
InChIKey: AULOAVZJTAZLNW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCOC1Cc2c(cnn2CC)CC1Nc1nc2c(-c3cc(F)c(F)c(F)c3C)cccn2n1
InChIKey: AYNXXZFORSDCMJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 470.5, ALogP 4.32, HBA 7, HBD 1, PSA 69.27, QED 0.43
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4Cl)cccn3n1)C2
InChIKey: TZCXHOJPNBMDIP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(OC)c4)cccn3n1)C2
InChIKey: VZUXGNJWSXEGLG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: PFHPUQTYKDOHGM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.49, ALogP 4.42, HBA 6, HBD 1, PSA 60.04, QED 0.53
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(Cl)c4)cccn3n1)C2
InChIKey: YYGKOOZHHBFTGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.88, ALogP 3.63, HBA 7, HBD 1, PSA 72.93, QED 0.57
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4CC(C)C)C3)nc12
InChIKey: ASBIYGBMBQYECQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.52, ALogP 4.67, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): CC(Nc1nc(-c2ccncc2)nc2cnccc12)c1ccccc1
InChIKey: AHTPVTIKZGWRFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 327.39, ALogP 4.26, HBA 5, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): Clc1ccc(CCNCc2c(-c3ccc4ccccc4c3)nc3sccn23)cc1Cl
InChIKey: YARMEHIKFIZSJA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.41, ALogP 6.86, HBA 4, HBD 1, PSA 29.33, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4[nH]ncc4c3)cc1)CC2
InChIKey: SCTMZZSQEUTJKO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation after 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.49, ALogP 4.81, HBA 4, HBD 1, PSA 50.38, QED 0.52
Compound (SMILES): O=C(CS(=O)(=O)O)NCCOCCOCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: DNMSNYPKNRLZEH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length His-tagged PARP1 (unknown origin) after 11 mins in presence of NAD+ by TR-FRET assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 633.65, ALogP -0.03, HBA 9, HBD 3, PSA 188.3, QED 0.17
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
InChIKey: IPBGAERARIKTDP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 361.8, ALogP 3.92, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): O=C(O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XBPGQYOSBXOJNK-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 180.39 nM (pChEMBL 6.739999771118164)
Descriptors: MW 269.17, ALogP 0.56, HBA 6, HBD 4, PSA 158.2, QED 0.15
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ABZBNXFGYUSVCJ-UYMKNZQYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/2 in human THP-1 cells assessed as increase in TNF-alpha release incubated for 4 hrs by ELISA
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 909.1, ALogP 5.75, HBA 6, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): CCNC(=O)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.Cl
InChIKey: TZQMGDARWIZQGF-NRQLCLFFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 562.72, ALogP 2.2, HBA 5, HBD 5, PSA 145.66, QED 0.3
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(C5CCCCC5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: AYSPBJARTFATSL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 681.76, ALogP 6.74, HBA 10, HBD 1, PSA 117.04, QED 0.15
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2nc[nH]n2)cc1
InChIKey: HKPHKKLUFWSDKO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 516.02, ALogP 3.04, HBA 6, HBD 2, PSA 117.28, QED 0.36
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cccc(C#N)c2)C1=O
InChIKey: DFLDBHSCXLGRAP-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.43, ALogP 0.86, HBA 6, HBD 2, PSA 150.43, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: QTLRRNZKAWBUCH-BRQCNEMXSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 2077.37
Compound (SMILES): Cn1nccc1-c1cc(Cl)c2nnn(-c3cccc(O)c3)c2c1
InChIKey: UUUVKHPJLRXDBM-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.76, ALogP 3.18, HBA 6, HBD 1, PSA 68.76, QED 0.61
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccc(Cl)cc2F)c1=O
InChIKey: POVRODIMIXSWBA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.85, ALogP 3.58, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1ccc(Cl)cc1.Cl
InChIKey: OYWQSCWALWFQRR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.02, ALogP 5.85, HBA 2, HBD 2, PSA 48.13, QED 0.37
Compound (SMILES): COc1cc(C(=O)c2ccccc2C(=O)O)c2ccccc2c1
InChIKey: LFSPOGIAVSTWMJ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Mixed inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 306.32, ALogP 3.78, HBA 3, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): O=c1cc(CNc2nc(NCCc3c[nH]c4ccccc34)nc3[nH]cnc23)cc[nH]1
InChIKey: WNHXGCBKCSGHMH-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 mins using IP6 as substrate in presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.45, ALogP 2.79, HBA 6, HBD 5, PSA 127.17, QED 0.29
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: XFLAQLCDMJRPFH-FQEVSTJZSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged recombinant human DDR1 (440 to 876 amino acids) expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 478.48, ALogP 4.82, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)cc1
InChIKey: CFBABEXMQRIUGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)ccc2[C@H](Cn2ccnc2)NC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIKey: WVTISNXXWFIIOL-BHVANESWSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity to recombinant full length human CYP51 expressed in Escherichia coli incubated for 30 sec using [3H] labelled substrate by HPLC analysis
Measurement: Kd = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 635.7, ALogP 8.25, HBA 7, HBD 1, PSA 95.07, QED 0.16
Compound (SMILES): C=CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIKey: LVXJKSBCPCDTED-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 288.76, ALogP 1.71, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(Oc5cccc(F)c5)nn34)cc2s1
InChIKey: FKYXSHTZUMEPFQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 566.64, ALogP 4.27, HBA 11, HBD 2, PSA 118.8, QED 0.28
Compound (SMILES): NC(=O)c1cnn2cc(-c3ccccc3)cc2c1NC1CCCC1
InChIKey: OVUSFNJGCQBCCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.4, ALogP 3.45, HBA 4, HBD 2, PSA 72.42, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SNPJJKWTWGQVLE-YCRXOFLRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2623.99
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1ncc2ccccc21
InChIKey: FMPINKGPYRBGAT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.48, ALogP 3.03, HBA 9, HBD 2, PSA 122.11, QED 0.42
Compound (SMILES): c1ccc2c(c1)CCO[C@]21CC[C@H](NCC2CCCCC2)CC1
InChIKey: AQZKAHGFUOVNTK-XUTJKUGGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 313.49, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](N(C)C(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: BOZUVSNWZVNGQR-MUVJKTISSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin 2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as induction of contraction relative to KCl-induced contraction
Measurement: EC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1031.27
Compound (SMILES): CC(O)(COc1ccc(S(F)(F)(F)(F)F)cc1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JZTZQAHLLSBBFY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole-cell voltage-clamp analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 533.36, ALogP 7.15, HBA 3, HBD 2, PSA 58.56, QED 0.39
Compound (SMILES): O=C(NCCc1ccc(Cl)c(Cl)c1)c1c(-c2ccc(Cl)cc2)nc2sccn12
InChIKey: IESUMZUCTFUYNS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.78, ALogP 6, HBA 4, HBD 1, PSA 46.4, QED 0.41
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)Nc3nnco3)c2)nc(C(F)(F)F)c1
InChIKey: PYYMNTHYIIEFIS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 379.3, ALogP 2.99, HBA 7, HBD 2, PSA 116.16, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3c(C)noc3C)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: OXKVXLKQCSWSNP-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.62, ALogP 5.82, HBA 7, HBD 1, PSA 76.19, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1
InChIKey: CVLCPLVKJBKMDG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by ELISA
Measurement: IC50 = 62360 nM (pChEMBL 4.210000038146973)
Descriptors: MW 369.24, ALogP 3.21, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(C[C@H](C)N)cc3)ccc12.Cl.Cl
InChIKey: ODTYJFOVZNVJTB-GXKRWWSZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 291.4, ALogP 3.68, HBA 3, HBD 2, PSA 64.93, QED 0.77
Compound (SMILES): Cc1ncccc1CN1CCN(c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)CC1
InChIKey: MTUPGJQHSBTODA-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 610.66, ALogP 4.25, HBA 8, HBD 1, PSA 89.39, QED 0.3
Compound (SMILES): COCCc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4)o3)cc2)cc1
InChIKey: PYMBWYVWOAZXIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 482.33, ALogP 6.16, HBA 6, HBD 2, PSA 84.95, QED 0.31
Compound (SMILES): Clc1ccc(CNC[C@@H]2C[C@@H]2c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: OCGHQROZTRFTIX-YOEHRIQHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.27, ALogP 5.37, HBA 1, HBD 2, PSA 27.82, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: DUUIIYSIDUKKQO-FQEVSTJZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.55, ALogP 2.35, HBA 9, HBD 4, PSA 156.7, QED 0.17
Compound (SMILES): COc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2cc[nH]c2n1
InChIKey: HTFKKZKXMOPNNP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Kinase Tracer 236 binding to recombinant human full-length GST-tagged TTk expressed in baculovirus expression system measured after 1 hr by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.46, ALogP 2.97, HBA 7, HBD 2, PSA 101.6, QED 0.64
Compound (SMILES): CSc1sc(C(=O)NN)cc1-c1nc(C)cs1
InChIKey: XYJBLKVRUJHFGA-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 285.42, ALogP 2.51, HBA 6, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): COc1c(N2CC[C@@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(-c4ccccc4)cc3)c12
InChIKey: QHLNDDFXDQILIC-HXUWFJFHSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 92200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 487.53, ALogP 4.1, HBA 6, HBD 2, PSA 97.79, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(C3CC3)n2)n(C2CCCCC2)n1
InChIKey: USEYTLZBTGKWTN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 329.41, ALogP 2.2, HBA 7, HBD 1, PSA 90.52, QED 0.91
Compound (SMILES): COc1cc(N2CCN(CCCCCOc3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIKey: ZWKUCDGDWCSXJF-KYOHEVOISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 742.92, ALogP 6.4, HBA 8, HBD 2, PSA 111.65, QED 0.13
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(NC(=N)N)cc3)cc2)CC1.Cl.Cl
InChIKey: AWCFLEKGNGGFDN-JYOLQUMFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.69, ALogP 5.25, HBA 4, HBD 4, PSA 88.61, QED 0.18
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: FSRNAKVFXLXIAZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 515.5, ALogP 3.17, HBA 9, HBD 1, PSA 108.54, QED 0.51
Compound (SMILES): NCc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: RCQPXAQRKVXYQC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 443.46, ALogP 3.52, HBA 6, HBD 3, PSA 123.66, QED 0.4
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCN
InChIKey: USAWOFIEBORHDV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 437.59, ALogP 1.6, HBA 8, HBD 2, PSA 82.78, QED 0.7
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(O)CC1
InChIKey: IGYZGYVIMRJJRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM1 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 448.5, ALogP 3.01, HBA 8, HBD 3, PSA 109.3, QED 0.57
Compound (SMILES): C=CC(=O)N1CCCC1Cn1cc(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnc21
InChIKey: ANOGFUSUQNPBFF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 447.56, ALogP 4.39, HBA 7, HBD 1, PSA 86.27, QED 0.46
Compound (SMILES): COc1ccccc1-c1coc2cc3oc(=O)c(-c4nsc(=O)o4)c(C)c3cc12
InChIKey: ZEYIRBYPPVSCLY-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human immunoproteasome beta 5i subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 120 mins by fluorescence based assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.4, ALogP 4.6, HBA 8, HBD 0, PSA 95.68, QED 0.4
Compound (SMILES): Cc1ccccc1-c1c2n(c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(F)cc45)C3)c1=O)CCCC2
InChIKey: PQQOMSRYILKVML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 528.67, ALogP 5.6, HBA 5, HBD 1, PSA 63.03, QED 0.32
Compound (SMILES): CCN(c1nc(-c2ccncc2)nc2cnccc12)C(C)C
InChIKey: MGSXOJRYNIPSTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 293.37, ALogP 3.32, HBA 5, HBD 0, PSA 54.8, QED 0.74
Compound (SMILES): Nc1ncnc2c1c(SCc1cccc3ccccc13)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: PYXNOIVWWYCRMP-VGKBRBPRSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 518.58, ALogP 0.69, HBA 12, HBD 4, PSA 188.7, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2C)nc1
InChIKey: BNRDHHALNBJGIK-AREMUKBSSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 556.02, ALogP 4.91, HBA 6, HBD 2, PSA 113.52, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LQCCNJAUUOVWBP-WKTXJLSTSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2413.86
Compound (SMILES): CNc1nccc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1
InChIKey: FWBBCSKXUXMTJY-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin)
Measurement: Kd = 0.203 nM (pChEMBL 9.6899995803833)
Descriptors: MW 647.27, ALogP 4.5, HBA 8, HBD 2, PSA 124.6, QED 0.29
Compound (SMILES): CC/C=C\C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: IUFQCICSMFZWOM-HJWRWDBZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 545.66, ALogP 5.43, HBA 8, HBD 2, PSA 87.55, QED 0.24
Compound (SMILES): O=C(NCc1ccccc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: QQNNXZCVTLITFZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 308.38, ALogP 1.56, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)Cc1ccccc1)OCc1ccccc1
InChIKey: PJEGGNIOEFNLGU-SSISBOMVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 568.7, ALogP 5.24, HBA 5, HBD 2, PSA 101.57, QED 0.24
Compound (SMILES): Cc1cc(O)n2cc(-c3cccc(Br)c3)nc2n1
InChIKey: HQDPAXMDDFNSGF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LFKNYKBWSKFNOA-CMSDWZGHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3449 nM (pChEMBL 5.460000038146973)
Descriptors: MW 2884.6
Compound (SMILES): O=C(NCc1ccnc(S(=O)(=O)C2CC2)c1)c1cncc2c1cnn2-c1ccc(F)cc1
InChIKey: BROKKQVCHSVGSW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.48, ALogP 2.82, HBA 7, HBD 1, PSA 106.84, QED 0.48
Compound (SMILES): O=c1oc2cc(O)cc(O)c2c2ccccc12
InChIKey: VLXAGAKGJMXVQF-UHFFFAOYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to Influenza A virus RNA polymerase PB2 by SPR assay
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 228.2, ALogP 2.36, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): Cc1cc(C(=O)NCCc2ccccc2)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: FLQNGNSMOIKWAK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 502.97, ALogP 5.5, HBA 4, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): Cc1ccccc1/C=C1\CNCC2(C1=O)C(c1ccccc1C)C(Cc1c[nH]c3ccccc13)NC21c2ccccc2C2N=c3ccccc3=NC21
InChIKey: KZFVCZKLGTXBHJ-AWSUPERCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 679.87, ALogP 6.6, HBA 5, HBD 3, PSA 81.64, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIKey: LYSXBFPHQFJUDN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 299.29, ALogP 1.79, HBA 5, HBD 2, PSA 116.07, QED 0.89
Compound (SMILES): O=C(c1ccncc1)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: WRNAUCOTYAEERW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.81, ALogP 5.11, HBA 3, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1F
InChIKey: KZRMUFFPMBYBAV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 327.75, ALogP 3.8, HBA 3, HBD 2, PSA 68.68, QED 0.77
Compound (SMILES): Cc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(F)cc45)C3)c(=O)n3ccccc23)cc1
InChIKey: SJDSRNVILFNPII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 524.64, ALogP 5.72, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: HJWXTUDRVAKDDY-DTJFHMHASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2557.93
Compound (SMILES): COc1n[nH]c2ncc(-c3nc(-c4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)no3)cc12
InChIKey: LOQNLNQCBILYCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.89, ALogP 4.42, HBA 8, HBD 2, PSA 135.89, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)COc2ccc3c(=O)ccoc3c2)c1
InChIKey: GYHAXXXAVVCWIX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 2502 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.35, ALogP 2.77, HBA 5, HBD 2, PSA 97.64, QED 0.74
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1
InChIKey: KXQYKIJQWCBWAP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.53, ALogP 4.72, HBA 2, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): c1cc2[nH]nc(-c3cnn(C4CCCC4)c3)c2c(NC2CCOCC2)n1
InChIKey: HOCZVQCOUKBGFH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.44, ALogP 3.53, HBA 6, HBD 2, PSA 80.65, QED 0.75
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2S(=O)(=O)F)cc1
InChIKey: XKUVJLDXZJDCNG-AREMUKBSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of recombinant human N-terminal GST-tagged Bcl-xl (1 to 209 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 746.84, ALogP 5.47, HBA 11, HBD 2, PSA 165.02, QED 0.07