lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cn2cc(CNC3=C(Cl)C(=O)c4cccnc4C3=O)nn2)cc1
InChIKey: BDBIMDYALUJAPR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human Cdc25C using OMFP as substrate preincubated for 5 to 8 mins and measured every 5 mins 60 mins by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.83, ALogP 2.65, HBA 7, HBD 1, PSA 89.77, QED 0.72
Compound (SMILES): COc1ccc(OC2CCN(c3nc4c(nc3NC3CCC3)CCN(C(=O)N(C)C)C4)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: HVPVLAPUGQXALS-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 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 498.6, ALogP 3.68, HBA 7, HBD 1, PSA 83.06, QED 0.65
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: DGOVBHLIYNOJOQ-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of human BRDT bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by fluorescence anisotropy
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 442.54, ALogP 5.43, HBA 6, HBD 2, PSA 67.66, QED 0.43
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CC4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: LXXXCAGCXBZYMJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.54, ALogP 2.91, HBA 7, HBD 2, PSA 115.85, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: XTGQQKUGSYCDBD-KRCFFJRGSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) using BODIPY-FL-casein as substrate by fluorescence based assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 771.92, ALogP 2.14, HBA 8, HBD 4, PSA 186.56, QED 0.31
Compound (SMILES): COC(C)(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QIPGCNGAWOUAEB-LTOXSCOASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.69, ALogP 7.16, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)CCc2ccccc2)cc1
InChIKey: AKPLYEVYSJTITR-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 553.12, ALogP 5.24, HBA 4, HBD 1, PSA 75.71, QED 0.28
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NC3(C)CC3(F)F)cc12
InChIKey: QFCYAHVJEFQNHG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.58, ALogP 5.84, HBA 5, HBD 3, PSA 96.35, QED 0.28
Compound (SMILES): CCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1cccc(O)c1
InChIKey: ZVAJPNVZGQNWQE-SECBINFHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from human N-terminal thrombin cleavage site-fused/His6-tagged Bcl-2 expressed in Escherichia coliBL21(DE3) pLysS cells by fluorescence polarization assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.41, ALogP 3.51, HBA 6, HBD 3, PSA 95.34, QED 0.66
Compound (SMILES): N#Cc1cccc(CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)c1
InChIKey: IYIVPBBGRWZCSP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 357.4, ALogP 3.83, HBA 7, HBD 1, PSA 123.42, QED 0.7
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C\c2ccc(C(=O)O)s2)ccc1C(=O)O
InChIKey: SNMZLFPMSJECTI-FBHDLOMBSA-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 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 411.44, ALogP 3.32, HBA 6, HBD 3, PSA 120.99, QED 0.42
Compound (SMILES): Cc1c(N2CCN(Cc3cocn3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: NLCFTZIBHPSAFR-VWLOTQADSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 586.59, ALogP 3.53, HBA 9, HBD 1, PSA 102.53, QED 0.32
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-n2nccn2)c1
InChIKey: KSEFUXHSWZTOQE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.35, ALogP 1.17, HBA 6, HBD 2, PSA 105.98, QED 0.65
Compound (SMILES): O=C(O)[C@H]1CCCN(C[C@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: KEQLVIFRZVZQOA-OALUTQOASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 528.49, ALogP 4.91, HBA 8, HBD 2, PSA 125.72, QED 0.34
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccccc4C#N)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MSSNBNIWMVLQHE-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.57, ALogP 2.47, HBA 10, HBD 1, PSA 128.21, QED 0.39
Compound (SMILES): COc1ccc(Nc2ccccc2C(=O)O)c2ccccc12
InChIKey: IYWYOFNXJMDSCI-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 293.32, ALogP 4.29, HBA 3, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(OC)ccc1O2
InChIKey: FDPCIOUSMPWEKR-FQEVSTJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 464.52, ALogP 3.82, HBA 6, HBD 2, PSA 105.78, QED 0.61
Compound (SMILES): Cc1cc(O)ccc1-c1cccc(C(N)=S)c1
InChIKey: HLSVBNLYGLBHJB-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.33, ALogP 3, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3cn[nH]c3)cnc2N)cc1
InChIKey: AHRULENBBFZDGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): Cc1cc(=O)c(O)cn1Cc1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: VJJMWQCUTPAPPB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells incubated for 15 mins with substrate p-Tyramine by fluorescence assay
Measurement: IC50 = 289.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 389.41, ALogP 3.6, HBA 6, HBD 1, PSA 81.67, QED 0.53
Compound (SMILES): COC(=O)c1cccc(-n2c(=O)nc3n(-c4ccc(O)cc4)c4cc(C#N)ccc4cc-3c2=O)c1
InChIKey: GNOQRYVWCXYEKN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 464.44, ALogP 3.01, HBA 9, HBD 1, PSA 127.21, QED 0.32
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: GPWBPGWBQRHYDL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.49, ALogP 5.6, HBA 3, HBD 0, PSA 53.33, QED 0.58
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](Cc1cnc[nH]1)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: KZKIQHMQWVYCHE-RLELFYMQSA-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 2656.04
Compound (SMILES): COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccnc3)c2C#N)c1
InChIKey: GHVFGCICMKNGRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 401.45, ALogP 3.55, HBA 8, HBD 1, PSA 125.68, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3nc4ccccc4s3)nn2)CC1
InChIKey: IJXYAQQGCSCPTD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells after 24 hrs by steady-glo luciferase assay
Measurement: EC50 = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 429.5, ALogP 3.43, HBA 9, HBD 0, PSA 99.44, QED 0.59
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: ZNCJLTLXPYNVNV-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.4, ALogP 0.14, HBA 6, HBD 1, PSA 87.12, QED 0.84
Compound (SMILES): C#CCNC1CCc2c(OCCc3cc(NC(=O)c4cccc(F)c4)ccc3Cl)cccc21
InChIKey: LIVJIKIFOUOROR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.95, ALogP 5.56, HBA 3, HBD 2, PSA 50.36, QED 0.43
Compound (SMILES): Cc1cc(Cc2nc3cnc4ccc(C#N)cc4c3n2[C@@H]2CCN(C)C2)ncn1
InChIKey: NZGUBUFNKSWTBS-QGZVFWFLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild-type GST-tagged LRRK2 (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 6.39 nM (pChEMBL 8.1899995803833)
Descriptors: MW 383.46, ALogP 3.02, HBA 7, HBD 0, PSA 83.52, QED 0.54
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)c(F)c1
InChIKey: DRYKARSVUQXTQL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by flow cytometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.42, ALogP 5.23, HBA 1, HBD 1, PSA 36.1, QED 0.5
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(OCCN2CCOCC2)n1.Cl
InChIKey: CZWUFIJAJZAZOT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate measured after 150 mins in presence of ATP by ADP-glo reagent based luminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 398.49, ALogP 2.76, HBA 9, HBD 1, PSA 85.29, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccccc3)s2)c1
InChIKey: ATUOPYKXHTWOPZ-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 476.94, ALogP 6.27, HBA 4, HBD 3, PSA 95.5, QED 0.31
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](CCC(N)=O)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](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(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: FMBSPFLXTAYGBJ-NPKSUUOKSA-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 2609.02
Compound (SMILES): C[C@H](CO)NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: BYQSZMIBBFXJGW-HDRHIGSOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 442.51, ALogP 0.88, HBA 7, HBD 5, PSA 122.49, QED 0.46
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: CAPZQQMBLBZNIE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 326.38, ALogP 2.46, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)NN1C(=O)CSC1c1ccc(Cl)cc1Cl
InChIKey: NHGSYDYGULZDKI-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P61922
Assay: Inhibition of GABA aminotransferase in mouse brain homogenates using GABA and alpha-ketoglutarate as substrates preincubated for 30 mins followed by beta-NADP addition and measured for 20 mins by spectrophotometric method
Measurement: IC50 = 15260 nM (pChEMBL 4.820000171661377)
Descriptors: MW 473.79, ALogP 5.57, HBA 5, HBD 2, PSA 74.33, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: UDOVMPNKTGYWHU-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 603.62, ALogP 5.35, HBA 8, HBD 1, PSA 99.22, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1cccc(F)c1
InChIKey: FSYOAGJDQOUMRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.47, ALogP 3.68, HBA 6, HBD 2, PSA 106.08, QED 0.49
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C)nc34)CC2)CC1
InChIKey: SZOZZBOATVCCRZ-UAPYVXQJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by cell based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.59, ALogP 2.92, HBA 10, HBD 2, PSA 113.33, QED 0.57
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1ccccn1
InChIKey: ZMQPQWKIGYUXJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.94, ALogP 5.66, HBA 8, HBD 1, PSA 86.23, QED 0.19
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: XPKHEHJKHFSWNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 627.46, ALogP 6.99, HBA 7, HBD 2, PSA 100.86, QED 0.22
Compound (SMILES): O=c1/c(=C\c2ccc(F)cc2)sc2n1CN(c1ccc(Cl)cc1)CN=2
InChIKey: OYYAGCLFLFSKRL-CXUHLZMHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.84, ALogP 2.59, HBA 5, HBD 0, PSA 37.6, QED 0.69
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cn[nH]c2)cc1)c1ccccc1
InChIKey: RVEXSANRANMYDI-NVKJLCBYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.51, ALogP 6.54, HBA 2, HBD 2, PSA 65.98, QED 0.26
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCCN3C)c2)c1
InChIKey: LLEZATCTDGWSJC-HXUWFJFHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 341.47, ALogP 3.92, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1c1nnn[nH]1)C(=O)CCCc1ccccc1
InChIKey: DKSUCXWJUAMCNK-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 356.43, ALogP 1.34, HBA 5, HBD 1, PSA 95.08, QED 0.81
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(CO)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: KCUVAULODPBYRG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.49, ALogP 5.06, HBA 5, HBD 2, PSA 83.28, QED 0.4
Compound (SMILES): CCC(CC)O[C@@H]1C=C(S(=O)(=O)OCCCc2ccccc2)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: ZYHIJDVQBIKVSA-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.63, ALogP 2.18, HBA 6, HBD 4, PSA 143.6, QED 0.16
Compound (SMILES): Fc1ccc(COc2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cc1
InChIKey: KBCGDBMDBJDDGG-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 6392 nM (pChEMBL 5.190000057220459)
Descriptors: MW 378.45, ALogP 3.93, HBA 5, HBD 0, PSA 43.18, QED 0.67
Compound (SMILES): Cc1nc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C)[nH]c(=O)c1Cl
InChIKey: OVPHUWVYMICJGF-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.84, ALogP 2.42, HBA 5, HBD 1, PSA 83.88, QED 0.74
Compound (SMILES): Cc1cc(=O)c2c(O)cc(O)c([C@@H]3CCN(C)C[C@@H]3O)c2o1
InChIKey: MOCVYVBNJQIVOV-RNCFNFMXSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 305.33, ALogP 1.29, HBA 6, HBD 3, PSA 94.14, QED 0.73
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(Nc2cc[nH]n2)[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn12
InChIKey: DIDPHUOMGWKLIJ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.58, ALogP 6.33, HBA 6, HBD 3, PSA 103.76, QED 0.26
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: MVFPCDPEAWPGQF-YYFRRMCLSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1061.11
Compound (SMILES): CN(C(=O)C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1)C1CCOCC1
InChIKey: HLAZCQCRADSTHS-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibitory Assay: For the measurement of CH24H inhibitory activity, using the human CH24H lysate prepared in Experimental Example 2, the amount of 24-HC produced from cholesterol by catalytic activity of CH24H was measured in the presence of a test compound, and compared with that measured in the absence of the test compound. That is, a test compound solution at various concentrations was mixed with a reaction buffer (50 mM potassium phosphate containing 0.1% BSA and Complete, EDTA-free, pH 7.4) and human CH24H lysate. Then, [14C] cholesterol (53 mCi/mmol specific activity, 15 μM) was added, and CH24H reaction was performed at 37° C. for 5 hr. After completion of the reaction, a quenching solution consisting of chloroform/methanol/distilled water (2:2:1 v/v) was added, and the resulting 24-HC was extracted by shaking. The extract was applied to silica gel thin layer chromatography (ethyl acetate:toluene=4:6), and the obtained 14C-24HC fraction was measured with BAS2500 (Fujifilm Corporation).
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 403.91, ALogP 2.77, HBA 6, HBD 0, PSA 63.49, QED 0.78
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OJTOPVTTXRHLGA-BALDRSJZSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to Fc-labeled human PDL1 expressed in Escherichia coli by SPR spectroscopy
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1672.94
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)C1CCC(c2ccccc2)O1)[C@@H](CC)N(O)C=O
InChIKey: QWJSNJDBDYZPHJ-HJLBWTBNSA-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 433.55, ALogP 2.92, HBA 5, HBD 3, PSA 107.97, QED 0.15
Compound (SMILES): Cc1c(C(=O)N2CCC(c3cn(C)c4ccccc34)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: WLWIDCFOVNIMMY-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.55, ALogP 3.26, HBA 6, HBD 1, PSA 88.81, QED 0.51
Compound (SMILES): CCCCCCCCCc1nc2cc(F)ccc2c(=O)n1N
InChIKey: FMDMJVDBKYAZQT-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at His6 -tagged Pseudomonas aeruginosa PqsR CBD domain expressed in Escherichia coli Rosetta 2 (DE3)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 305.4, ALogP 3.54, HBA 4, HBD 1, PSA 60.91, QED 0.6
Compound (SMILES): COc1cc(N2CCN(C(=O)CO)CC2)ccc1Nc1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2n1
InChIKey: AKEXYGKEZUCKRG-SFHVURJKSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 510.6, ALogP 2.69, HBA 9, HBD 3, PSA 125.07, QED 0.44
Compound (SMILES): Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C
InChIKey: IONUCYUTLQPLSH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.35, ALogP 3.25, HBA 5, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): Cc1ccc2nc3c(nc2c1)-c1ccccc1/C3=N/O
InChIKey: APPUPKYUHWUPCJ-CYVLTUHYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 261.28, ALogP 3.15, HBA 4, HBD 1, PSA 58.37, QED 0.39
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)nn3)ccc12
InChIKey: HECRCWLTEPGUQM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 152.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 885.98, ALogP 7.81, HBA 15, HBD 0, PSA 162, QED 0.06
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)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(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XKCNNWXLVDONEC-ZYHITCMUSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 2829.39
Compound (SMILES): Cc1c[nH]c2cccc(-c3cccc(C(N)=S)c3)c12
InChIKey: HEIPAWMBUIHFSW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.37, ALogP 3.78, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): CN(C(=O)Nc1ccc(-c2ccccc2)cc1)C1CCN(C#N)C1
InChIKey: GWDQHNQUCHQQRO-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 < 100 nM (pChEMBL 7)
Descriptors: MW 320.4, ALogP 3.37, HBA 3, HBD 1, PSA 59.37, QED 0.88
Compound (SMILES): c1ccc(-c2cccc3nc(-c4ccncc4)nc(NCc4ccccn4)c23)cc1
InChIKey: CSSODLHWNOUJBS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 389.46, ALogP 5.37, HBA 5, HBD 1, PSA 63.59, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIKey: BBUQNXDJRVCZTI-FNUXIAMKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Competitive inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 682.63, ALogP -1.54, HBA 17, HBD 7, PSA 249.59, QED 0.09
Compound (SMILES): O=C(NCc1ncccc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: QWRABIBEWZGTNK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.93, ALogP 3.33, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): O=C(Cn1cnc2c(cnn2C2CCS(=O)(=O)C2)c1=O)Nc1ccc(Cl)cc1
InChIKey: ZRGMAZKCCJMDJW-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 421.87, ALogP 1.24, HBA 8, HBD 1, PSA 115.95, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1
InChIKey: AUOYLMSFGJRSFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.57, ALogP 3.93, HBA 7, HBD 3, PSA 85.42, QED 0.48
Compound (SMILES): CCNC(=O)Nc1cc(-n2nccn2)c(C(=O)Nc2cccnc2)cn1
InChIKey: RESOFBUAPMFEDQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase(A2B2 tetramer) preincubated for 5 mins followed by ATP addition and measured once per minute for 20 to 30 minutes by ATPase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.36, ALogP 1.45, HBA 7, HBD 3, PSA 126.72, QED 0.64
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)C2CCCC2)c2cn[nH]c2c1
InChIKey: WTFWXXWVUZPMIY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.48, ALogP 4.32, HBA 4, HBD 3, PSA 95.08, QED 0.59
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIKey: DBLYUECFQBVGCM-HXUWFJFHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 663.6, ALogP 7.93, HBA 7, HBD 1, PSA 102.73, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3ccccc3)cc21.O=C(O)C(F)(F)F
InChIKey: MFXUORIZUYWLGB-ZDGKEXRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 507.66, ALogP 3.5, HBA 5, HBD 3, PSA 112.73, QED 0.45
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)NS(=O)(=O)N(C)C)ccc4n3CCOC)ccc21
InChIKey: MAFIZZVLWBRVSD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 147.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 519.63, ALogP 4.01, HBA 7, HBD 1, PSA 98.46, QED 0.33
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CN)CC4)[C@@H](C)C1
InChIKey: AHULSCWQCPRULT-VYRBHSGPSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by MTase Glo reagent based luminescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.99, ALogP 3.64, HBA 5, HBD 1, PSA 88.76, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CSCn1c(=O)sc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=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)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: WQTGRZWKLUHBKE-VAHMHVBOSA-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 = 31.05 nM (pChEMBL 7.510000228881836)
Descriptors: MW 2523.03
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O.O=CO
InChIKey: NIDHBFWNQJBJMO-OSMGBBKRSA-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-E1A 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 621.63, ALogP 2.64, HBA 8, HBD 6, PSA 207.49, QED 0.04
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(C(F)c3ccc(F)cc3F)CC1)CCN(C)C2.O=C(O)C(F)(F)F
InChIKey: NWKKMSGBVYCNKB-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 in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 433.52, ALogP 4.49, HBA 5, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(SC1CCCC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: OIZGHIGMCGBZEI-AFCLKFOHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 448.5, ALogP 0.26, HBA 11, HBD 3, PSA 168.47, QED 0.56
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3cccs3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: IVTSXZIEAIDDHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.53, ALogP 3.96, HBA 6, HBD 2, PSA 96.85, QED 0.44
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)CSc1nc2ccccc2[nH]1
InChIKey: GTEKSZQZPVEHBT-AUEPDCJTSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 8 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.93, ALogP 4.12, HBA 6, HBD 3, PSA 112.23, QED 0.17
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2
InChIKey: NTEHSFLLEWTQSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 497.62, ALogP 3.58, HBA 8, HBD 1, PSA 100.8, QED 0.5
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3ccc(F)c(F)c3)nc(C#Cc3ccc(Cl)s3)nc21
InChIKey: MADVTRFZNIIMLW-DQBUQMPGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 527.98, ALogP 3.79, HBA 8, HBD 3, PSA 96.09, QED 0.34
Compound (SMILES): Cl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)cc1-c1ccsc1
InChIKey: XKENNACCJWWJKH-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 32360 nM (pChEMBL 4.489999771118164)
Descriptors: MW 432.52, ALogP 5.81, HBA 4, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): COCCOCCOCCOCCNC(=O)c1ccc2cc(C(=O)N[C@H](CC3CCCCC3)C(=O)N3C[C@@H](n4nncc4C(C)(C)O)C[C@H]3C(=O)NC3(C(=O)C(N)=O)CCCCC3)ccc2c1
InChIKey: BWJJMVJTGDHODG-PQRPKFJBSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 933.12, ALogP 2.87, HBA 14, HBD 5, PSA 255.63, QED 0.06
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CCO)CC5)ccn4)[nH]c3c2)n1
InChIKey: MZFVFMLCVPBJFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 434.5, ALogP 2.17, HBA 9, HBD 3, PSA 119.23, QED 0.4
Compound (SMILES): CCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1
InChIKey: ZWTAXWXITAZUQP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 553.44, ALogP 3.21, HBA 9, HBD 2, PSA 137.45, QED 0.31
Compound (SMILES): CCCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: LDANSYFMFZQRNQ-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 3735 nM (pChEMBL 5.429999828338623)
Descriptors: MW 505.04, ALogP 4.75, HBA 6, HBD 1, PSA 94.47, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1
InChIKey: NJQVSLWJBLPTMD-LBPRGKRZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 230.31, ALogP 2.99, HBA 2, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)ccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: YIGXMYHRAHEYBY-BQYQJAHWSA-N
Target: Coiled-coil domain-containing protein 43 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV7
Assay: Induction of human wild type STING in PBMC assessed as induced secretion of IFNbeta
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 819.93, ALogP 2.34, HBA 13, HBD 4, PSA 243.82, QED 0.09