lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCC(=O)Nc1ccc(-c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)cc1.Cl
InChIKey: HFSYGZQXXLWWAE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.93, ALogP 4.5, HBA 6, HBD 2, PSA 76.89, QED 0.43
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)CC#N)C2.O=C(O)C(F)(F)F
InChIKey: PUKCJSKCANKFPC-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 470.52, ALogP 3.42, HBA 7, HBD 1, PSA 94.38, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2)C(=O)NCC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CPTUTJZVYORMNV-JBONBVPKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells coexpressing Rluc8-tagged Galphaq, N-terminal GFP-tagged Ggamma2 and Gbeta1 protein incubated for 2 mins by Gq protein activation based BRET assay
Measurement: EC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2208.69
Compound (SMILES): CN(C)c1ccc(C2CC(c3cc4ccccc4oc3=O)=NN2c2nc(-c3ccccc3)c(/N=N/c3ccc(Cl)cc3)s2)cc1
InChIKey: IWCNGSASONHWJC-YMZYAJTMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 631.16, ALogP 9.41, HBA 9, HBD 0, PSA 86.66, QED 0.13
Compound (SMILES): COC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIKey: OLNWJINXIKBGQW-NUNAXRQHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 427.59, ALogP 4.14, HBA 4, HBD 1, PSA 75.87, QED 0.71
Compound (SMILES): C=CCCCSC[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIKey: DNJOCWLCVQTVNZ-AWEZNQCLSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 22540 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.49, ALogP 2.68, HBA 7, HBD 1, PSA 83.09, QED 0.33
Compound (SMILES): CN(c1ccccc1)c1nc(N2CCOCC2)nc(-n2ccnc2)n1
InChIKey: DXDWMHWXDNCXQB-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.39, ALogP 1.66, HBA 8, HBD 0, PSA 72.2, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4cccc(C)c4)cc3F)c2cc1OC
InChIKey: UFDJOSAYWNDMLA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 49.14 nM (pChEMBL 7.309999942779541)
Descriptors: MW 525.56, ALogP 5.14, HBA 7, HBD 2, PSA 115.85, QED 0.33
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1cccnc1
InChIKey: ALVGMCFQOGIUFY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.25, ALogP 2.57, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCn1c(=O)[nH]c2cccc(Oc3ccccc3)c21
InChIKey: XVPMBCHWSICUIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 254.29, ALogP 3.14, HBA 3, HBD 1, PSA 47.02, QED 0.78
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1
InChIKey: PKGRPLYPSQNFKC-PMERELPUSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 610.67, ALogP 5.75, HBA 5, HBD 1, PSA 84.94, QED 0.26
Compound (SMILES): Cc1nc2ccccn2c(=O)c1Cc1ccc(Cl)cc1
InChIKey: NESQEWQWUASHHB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) expressed in human HEK293 cells using TG-mTMP as substrate after 2 hrs by fluorescence based plate reader assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 284.75, ALogP 3.25, HBA 3, HBD 0, PSA 34.37, QED 0.72
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)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)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)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MXYSZSIRXQWUEL-VFZHCUGZSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2886.52
Compound (SMILES): CN1CCC(O)(C#Cc2cc(-n3ccc4cnc(N)nc43)ccn2)C1=O
InChIKey: CQIBDGUSHRFPBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.37, ALogP 0.34, HBA 7, HBD 2, PSA 110.16, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccc(F)cc4)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: WEFFINQGWJQUMQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 531.65, ALogP 6.48, HBA 6, HBD 1, PSA 63.69, QED 0.28
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)NCCC(F)(F)F)c2)c1
InChIKey: XORQURWQFSWNRT-RRPNLBNLSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 571.64, ALogP 4.6, HBA 5, HBD 4, PSA 99.69, QED 0.24
Compound (SMILES): O=C(CCCS(=O)(=O)c1ccccc1)Nc1cc[nH]c(=O)n1
InChIKey: VEAMEHIIDCYRJG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 321.36, ALogP 0.96, HBA 5, HBD 2, PSA 108.99, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCNC(=O)CCC(=O)NCCCC[C@H](NCCCOCCOCCOCCCNC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC)C(C)C)C(C)(C)C)C(N)=O
InChIKey: DDWZYOQVAZYNHF-NOTVJSLYSA-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 = 10.07 nM (pChEMBL 8)
Descriptors: MW 3505.36
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2cccc(F)c2F)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: VUYGGYJTEDCXHP-AWEZNQCLSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.48, ALogP 2.32, HBA 5, HBD 2, PSA 130.12, QED 0.64
Compound (SMILES): O=C(CCN1CC2CCC(C1)O2)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: QYFMLIXFTNOWKM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.61, ALogP 3.26, HBA 8, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): [3H]CC([3H])C(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CO)NC(=O)[C@H](CC)NC(=O)[C@H](Cc1cc(-c2ccc(C3(C(F)(F)F)N=N3)cc2)no1)CP(=O)(O)c1ccccc1
InChIKey: SNMQJFHUOZBSDS-JHXYVQJESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by photoaffinity probe based assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 909.9, ALogP 3.12, HBA 13, HBD 6, PSA 252.37, QED 0.04
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1cc2c(cc1O)O[C@H](c1ccc(O)cc1)[C@H]2C(=O)c1ccc(O)cc1O
InChIKey: MGWMQOHFXYKLKX-GMZGTPOUSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 by fluorescence method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 510.5, ALogP 5.21, HBA 8, HBD 5, PSA 144.52, QED 0.18
Compound (SMILES): Cc1ccc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)cc1C
InChIKey: QTUXQOKLHFWMFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.54, ALogP 4.77, HBA 6, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc(OC4CCCCC4)c23)n1
InChIKey: VEJPWGXNKCIDPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 541.66, ALogP 4.58, HBA 9, HBD 3, PSA 124.19, QED 0.31
Compound (SMILES): Clc1cccc(CC2(COc3ccccn3)CCCNC2)c1
InChIKey: NUODWARHHUVTFV-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki > 67.7 nM (pChEMBL 7.169000148773193)
Descriptors: MW 316.83, ALogP 3.73, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: PRESTO-Tango concentration response assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CC(=O)c1c[nH]c2ncnc(N3C[C@@H](F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: IJIRLVRZBZFXKE-KSSFIOAISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.91, ALogP 3.9, HBA 8, HBD 1, PSA 101.18, QED 0.38
Compound (SMILES): COc1ccc(N(CC(C)C)C(=S)NCCCn2cncc2C)cc1OC
InChIKey: RROFSPVRRANQAO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 390.55, ALogP 3.64, HBA 5, HBD 1, PSA 51.55, QED 0.52
Compound (SMILES): O=C(/C=C/C(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: LCQUPALTHKTJNI-AATRIKPKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 3212 nM (pChEMBL 5.489999771118164)
Descriptors: MW 377.96
Compound (SMILES): NCc1cc(Oc2cccc(Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIKey: MZSAMHOCTRNOIZ-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 359.35, ALogP 5.1, HBA 4, HBD 2, PSA 60.17, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: KIZAWQDEVAMNHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 433.86, ALogP 4.07, HBA 4, HBD 4, PSA 111.69, QED 0.47
Compound (SMILES): O=C(CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
InChIKey: BOGJVTQQRCPUBE-RMVSDHFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 425.49, ALogP 0.95, HBA 6, HBD 3, PSA 107.97, QED 0.62
Compound (SMILES): Cn1ccc2c(-c3cccc(C(N)=S)c3)cccc21
InChIKey: VTOBUGWEEWCEBF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.37, ALogP 3.48, HBA 2, HBD 1, PSA 30.95, QED 0.72
Compound (SMILES): CCN(CCCCCCNC(=O)c1cc(O)c(C(=O)NCCCCCCN(CC)Cc2ccccc2)cc1O)Cc1ccccc1
InChIKey: FTSNPOHOVQNUBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 630.87, ALogP 6.72, HBA 6, HBD 4, PSA 105.14, QED 0.07
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: BKTRHCGXWUYGAQ-LOSJGSFVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (unknown origin)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 551.67, ALogP 1.18, HBA 6, HBD 6, PSA 174.47, QED 0.13
Compound (SMILES): CN[C@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2)C1
InChIKey: WCEZQWLUIBDYGT-INIZCTEOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.56, ALogP 2.96, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): Oc1ccccc1C1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccc(Br)cc2)cs1
InChIKey: GMPDSDAAWQIFOH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 494.39, ALogP 6.77, HBA 5, HBD 1, PSA 48.72, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)c2cc1OCCCN1CCN(C)CC1
InChIKey: ZAHHSSLXUFWNMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 648.68, ALogP 6.01, HBA 8, HBD 1, PSA 93.23, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MQZWITYZSPAJLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.05, ALogP 5, HBA 9, HBD 3, PSA 111.72, QED 0.2
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C2)C3(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MBOBEHXLQJASSJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 374.35, ALogP 1.24, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnn(C)c4)cc3s1)CCNC2
InChIKey: WNZZJUYMJKDDLM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 480.66, ALogP 4.4, HBA 8, HBD 3, PSA 83.87, QED 0.37
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCC3CCN(C(=O)c4ccncc4)CC3)c(O)cc2Br)C1=O
InChIKey: IRVIAZSBOGNLND-JAIQZWGSSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 532.42, ALogP 4.15, HBA 7, HBD 1, PSA 100.04, QED 0.58
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CC(=O)NC1=O)C2=O
InChIKey: MSHTVRYXGFREAN-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 259.22, ALogP -0.72, HBA 5, HBD 2, PSA 109.57, QED 0.51
Compound (SMILES): N#Cc1c(NC(=O)c2cc(CNCCO)cn3cnnc23)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VWKPTOCURSWELD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 274.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 470.49, ALogP 2.37, HBA 9, HBD 3, PSA 133.8, QED 0.35
Compound (SMILES): C=CCN1CC#CC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
InChIKey: VUKCFEZGDZZWBB-FEULRTLSSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 954.15, ALogP 1.5, HBA 9, HBD 10, PSA 278.53, QED 0.07
Compound (SMILES): O=C(Nc1cccc2[nH]ccc12)c1cc2cc(Br)ccc2s1
InChIKey: XYCOPSFDECGOJY-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.26, ALogP 5.4, HBA 2, HBD 2, PSA 44.89, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: DSUCRTGVFAFTQX-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.58, ALogP 2.27, HBA 5, HBD 2, PSA 115.89, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc3ncccc3c3cc(C(=O)N[C@@H]4C[C@H](C)CC[C@H]4C(C)C)nn23)cc1
InChIKey: IZSDEDGOBWTLJU-NHCICSSKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.59, ALogP 6.05, HBA 4, HBD 1, PSA 59.29, QED 0.42
Compound (SMILES): O=C(CCl)Nc1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIKey: GQWNROKBHHAYLW-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.25, ALogP 1.97, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3cccc(Cl)c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: PYUYFFRTXNYUBO-QYZUVDAWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 635.34, ALogP 8.88, HBA 4, HBD 3, PSA 100.56, QED 0.1
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(Cc2ccccc2)cc1
InChIKey: QZTKHPOFALWKGE-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.34, ALogP 3.36, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCCCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RSSVPLOBWQHMER-UXALKTFASA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1362.61
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ZCDIEABSHVEZKG-SXYSDOLCSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 667.82, ALogP -3.99, HBA 10, HBD 13, PSA 346.77, QED 0.02
Compound (SMILES): CC(C)Cc1onc(-c2nc(-c3ccc([C@H](O)CN4CCC[C@H](C(=O)O)C4)cc3)no2)c1C(F)(F)F
InChIKey: LTIXIGNBOHGXDX-DLBZAZTESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 508.5, ALogP 4.44, HBA 8, HBD 2, PSA 125.72, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: VGNBFDLCNBOBTA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 389.5, ALogP 4.36, HBA 4, HBD 1, PSA 39.72, QED 0.55
Compound (SMILES): Cc1cccc(Nc2nc(-c3sc(N)nc3C)cs2)c1
InChIKey: CWQXEVSCLYEPKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 302.43, ALogP 4.21, HBA 6, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(C)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: HUOFYCNHPYICME-BHIFYINESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 602.64, ALogP 2.54, HBA 8, HBD 6, PSA 215.58, QED 0.05
Compound (SMILES): Cn1cc(-c2cc3nccnc3c(NCC3CNCC(F)(F)C3)n2)cn1
InChIKey: QAPDXRHCCUUBNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 359.38, ALogP 2.08, HBA 7, HBD 2, PSA 80.55, QED 0.74
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(O)CO)c3cc(N)ccc23)c1
InChIKey: HOTRMPUTWZFHHC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.44, ALogP 1.88, HBA 5, HBD 4, PSA 97.43, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NO)cc2)cc1
InChIKey: LTRKEOBJRDKIHB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells assessed as inhibitory constant using FAM-RHKK-Ac as substrate incubated for 5 hrs by electrophoretic mobility shift assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 693.67, ALogP 6.36, HBA 5, HBD 2, PSA 107.02, QED 0.07
Compound (SMILES): N#CN1CCC(CC(=O)Nc2ccc(C(F)(F)F)nc2)C1
InChIKey: QHFDHQFPHQDHPC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.27, ALogP 2.23, HBA 4, HBD 1, PSA 69.02, QED 0.87
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2cc1CNc1ccc(-n2ccnc2)cc1
InChIKey: GZMDTIGASLPUGG-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 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 350.81, ALogP 3.98, HBA 4, HBD 2, PSA 62.71, QED 0.58
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4ccc(Cl)cc4)cc3O2)cc1
InChIKey: JXSMWJGYGAPCRF-RDPSFJRHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.93, ALogP 5.81, HBA 4, HBD 1, PSA 64.99, QED 0.45
Compound (SMILES): Cc1cc(OC2CCCC2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: BTCDVYCQJPOURX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 317.41, ALogP 3.73, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): COc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)nc1
InChIKey: WINYGXGYYGCXFO-XMMPIXPASA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 577.43, ALogP 4.65, HBA 7, HBD 2, PSA 126.41, QED 0.33
Compound (SMILES): CCc1nc(-c2ccc(COc3cc(C(=O)NO)ccc3OC)cc2)no1
InChIKey: QPOAETMNZMCWQB-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 369.38, ALogP 3.01, HBA 7, HBD 2, PSA 106.71, QED 0.49
Compound (SMILES): N#CN1CCO[C@H](C(=O)Nc2cc(-c3ccccc3)ccn2)C1
InChIKey: QAFBIEQHAMSQBB-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 1.87, HBA 5, HBD 1, PSA 78.25, QED 0.88
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCNC(C)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: LMRRVYILVSMCJA-OJQCMSNZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1893.23
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: YAUWKDJLXLVKPX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.56, ALogP 2.23, HBA 7, HBD 1, PSA 113.42, QED 0.72
Compound (SMILES): C=CCCn1cc(-c2ccc(F)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: OWQNTPSDYOZXJM-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: IC50 Measurements for Inhibitors Using TAF1-BD2 TR-FRET Binding Assay: His/Flag epitope tagged TAF1-BD21504-1635 was cloned, expressed, and purified to homogeneity. TAF1-BD2 binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound 1000 (Example 124) with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate TAF1-BD2 (6 nM final) was combined with biotin-ligand (50 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (Perkin Elmer AD0110) and SureLight¿ Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 25 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit. Novel compound 1000 and the TAF1-BD2 TR-FRET Binding Assay described above represent additional embodiments of the invention.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.43, ALogP 3.18, HBA 4, HBD 1, PSA 67.33, QED 0.67
Compound (SMILES): C#CCNCc1ccc(CNC23OC4C5C6CC(C7C6C4C72)C53)cc1
InChIKey: SLBNGFUQKDAVKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.45, ALogP 1.98, HBA 3, HBD 2, PSA 33.29, QED 0.62
Compound (SMILES): O=C(CCc1cc(C(=O)NO)no1)Nc1nc(-c2ccccc2)cs1
InChIKey: FAMQRYJFYVNUIF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 to 482 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 358.38, ALogP 2.49, HBA 7, HBD 3, PSA 117.35, QED 0.46
Compound (SMILES): CCOC(=O)c1cccc(Nc2cccc3ccccc23)c1
InChIKey: QDESSNCRKFOSGP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Uncompetitive 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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 291.35, ALogP 4.76, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN(CC(=O)NC1CCCCC1)C(=O)c1cccc2ccccc12
InChIKey: BBOZKUDSOWBNPX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 514.67, ALogP 5.51, HBA 4, HBD 3, PSA 104.53, QED 0.23
Compound (SMILES): CCCCCCc1c(C)c2ccc(OS(N)(=O)=O)cc2oc1=O
InChIKey: XSXHVGKWARQCCK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 339.41, ALogP 2.81, HBA 5, HBD 1, PSA 99.6, QED 0.62
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/C=C/c3ccco3)C(=O)NC2=S)cc1Cl
InChIKey: AYNCXNUUERDREH-FMDPHQNASA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human p300 (unknown origin) using [3H]acetylCoA as substrate measured after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.83, ALogP 3.63, HBA 4, HBD 1, PSA 62.55, QED 0.51
Compound (SMILES): Cn1c(CCc2ccc(NC(=O)Nc3cccc(Br)c3)cc2)nc2ccccc21
InChIKey: MHCJGKYOXVHJDJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.35, ALogP 5.77, HBA 3, HBD 2, PSA 58.95, QED 0.41
Compound (SMILES): COc1c(O)cc(/C=C(\C#N)c2ccccn2)cc1[N+](=O)[O-]
InChIKey: VVYLYZUVOBXZPU-IZZDOVSWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 297.27, ALogP 2.77, HBA 6, HBD 1, PSA 109.28, QED 0.53
Compound (SMILES): Clc1cc(NCC2CC2)c2ncc(-c3ccc4cn[nH]c4c3)n2n1
InChIKey: WBZBSNMQILYLLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.8, ALogP 3.75, HBA 5, HBD 2, PSA 70.9, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(NC(=O)C(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: NSTVTTJIJMWDHI-JEWRLFTDSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of sulfatase (unknown origin)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 365.39, ALogP 4.61, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: KDOZZMRKEIYCGL-UPXHESGHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1849.09
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccc(C#N)cc2)c2ccc(F)cc2)CC1
InChIKey: VMHDSBUIYYCTCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.62, ALogP 4.14, HBA 6, HBD 2, PSA 83.87, QED 0.31
Compound (SMILES): CCn1c(C(O)(c2ccc(F)cc2)c2ncccc2F)nc2ccc(CCCO)cc21
InChIKey: UZQLFZHDHWHEQP-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.46, ALogP 3.94, HBA 5, HBD 2, PSA 71.17, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@H](c2ccccc2)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O
InChIKey: KWIVOJIMLFGENS-RACKDBBVSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 597.57
Compound (SMILES): Oc1c(C(c2ccc(F)cc2)N2CCOCC2)ccc2cccnc12
InChIKey: WUUASRHRNXRJTE-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.38, ALogP 3.5, HBA 4, HBD 1, PSA 45.59, QED 0.79
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CNC3CCN(C(=O)OC(C)(C)C)CC3)cc2)n1
InChIKey: VBOZUHMMIWRBLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 528.66, ALogP 5.99, HBA 8, HBD 2, PSA 112.4, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O)C(C)C
InChIKey: YLIMISXRADSRQW-MUAUCCOVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1544.74
Compound (SMILES): Nc1ccc(/C=C/c2ccc(O)c(-c3ccccn3)c2)cc1
InChIKey: AMBKOZUCUQKTRV-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.35, ALogP 4.21, HBA 3, HBD 2, PSA 59.14, QED 0.56
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](Cc1cnc[nH]1)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: PXSBULKIRZMTRH-PBAQNTKPSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2607.99