lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nnc(C2CCCCC2)o1)c1cccc(F)c1
InChIKey: QHBUAGJPZNRZKI-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 289.31, ALogP 3.51, HBA 4, HBD 1, PSA 68.02, QED 0.94
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)s1
InChIKey: WIVVLFLIKNOLCR-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.51, ALogP 2.87, HBA 6, HBD 1, PSA 94.3, QED 0.72
Compound (SMILES): COC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1
InChIKey: FKDNAYJDYZOGBN-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 = 6.06 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.89, ALogP 3.56, HBA 7, HBD 0, PSA 68.54, QED 0.63
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)c12)COC3
InChIKey: PYKVCQCXRKLWLE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.41, ALogP 4.37, HBA 6, HBD 2, PSA 95.06, QED 0.43
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCOC4c3ccccc3C(F)(F)F)cc12
InChIKey: NFZWXCQYERVPEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.4, ALogP 4.45, HBA 6, HBD 1, PSA 88.75, QED 0.51
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12)C1CC1
InChIKey: HJDMEPOCEJXNJU-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.47, ALogP 3.48, HBA 4, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: LRQPUGFHAACUMH-GJCOWUBNSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.6, ALogP 6.25, HBA 2, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: CYHWGLCXZZZYSP-NOMXJHMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 767.15, ALogP 10.33, HBA 5, HBD 3, PSA 121.8, QED 0.08
Compound (SMILES): Cc1nc(N)nc2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: YTWFOAVUUPHRAG-LNKMKMDRSA-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 406.49, ALogP 1.77, HBA 7, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: JYXZSAVFTFWPLY-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 425.42, ALogP 1.6, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): COc1ccc(-c2c(C)n(C)c3c(N4CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: YBEUJCFYDDEREH-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 428.54, ALogP 4.67, HBA 6, HBD 0, PSA 51.77, QED 0.47
Compound (SMILES): CN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)C1
InChIKey: HIKNZTWSCQIGRD-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 584.83, ALogP 5.64, HBA 6, HBD 0, PSA 56.75, QED 0.36
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CC(F)c2ccc(F)cc2)CC1
InChIKey: ZAQBCQUSUXCHKR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 7.4 measured after 15 mins by Glo-Sensor assay
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 372.46, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN)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: VVUVIGSSXSZRAS-PFMASUHLSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1291.48
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N
InChIKey: XQECGNSAGWWUGH-FDDDBJFASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 415.23, ALogP -1.91, HBA 10, HBD 6, PSA 214.66, QED 0.28
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3c2noc(-c3cccnc3)n2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DOBHNPFXSSHWAK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 497.52, ALogP 2.37, HBA 10, HBD 1, PSA 140.1, QED 0.4
Compound (SMILES): COc1ccc(OC)c(C(C)n2cnc3ccc(-c4ccccc4S(N)(=O)=O)cc3c2=O)c1
InChIKey: PHUPQQXOHADNPR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.53, ALogP 3.34, HBA 7, HBD 1, PSA 113.51, QED 0.47
Compound (SMILES): Cl.NOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: JCKSWNFJWVXHBU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 235.23, ALogP 2.94, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@H]2F
InChIKey: LOMMPXLFBTZENJ-BBWFWOEESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of N-(3-Chlorophenyl-4,6-t2)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine binding to his-tagged HIF-2alpha PAS-B domain (unknown origin) measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 383.35, ALogP 3.29, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C#N)o3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: AGNDRRPEIZBYKI-MHZLTWQESA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 610.61, ALogP 4.01, HBA 9, HBD 1, PSA 113.43, QED 0.3
Compound (SMILES): CNC1=N[C@@H]2C[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: UMXYJFMLLLIFPW-XZBKPIIZSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 218.28, ALogP -0.85, HBA 6, HBD 3, PSA 74.08, QED 0.53
Compound (SMILES): CCC(C)NC1CN(c2ccnc(N)n2)C1.O=C(O)/C=C/C(=O)O
InChIKey: DRKYZZQWKKTGKS-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 221.31, ALogP 0.64, HBA 5, HBD 2, PSA 67.07, QED 0.78
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)oc2-c2ccnc(Nc3ccncn3)n2)cc1
InChIKey: JPQSRIJOLBUUTP-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.45, ALogP 3.94, HBA 8, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIKey: RAFSJONYFJBBHB-GPPPYNACSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 669.86, ALogP 2.72, HBA 9, HBD 8, PSA 194.6, QED 0.17
Compound (SMILES): O=C(CCCN1CCCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: GUOJTYBMIRVPKO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 342.42, ALogP 2.79, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccccc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: XOVGWMBSIUWRAG-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.04, ALogP 7.15, HBA 3, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cccc(O)c2)cc1
InChIKey: NTJCSTNENNEYCC-FQEVSTJZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 504.61, ALogP 1.2, HBA 6, HBD 5, PSA 153.7, QED 0.31
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: MXARPWQKOZXTFJ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 343.36, ALogP 2.69, HBA 4, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cc5cccc(OC)c5[nH]4)ccc3s1)CCNC2
InChIKey: HRBMMADDCZFAQB-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 561.73, ALogP 5.39, HBA 8, HBD 4, PSA 100.3, QED 0.17
Compound (SMILES): N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCOCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: MFRSLBCAYUHKEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 526.07, ALogP 6.53, HBA 7, HBD 0, PSA 64.75, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1COC(=O)CCCC(=O)OC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COc2ccc3ccccc3c2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: PAFCDTKXMUCEJG-KCAKTSIPSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Inhibition of myostatin (unknown origin) expressed in HEK293 cells after 4 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 3067.64
Compound (SMILES): N#CN1C[C@H]2OCCN(c3nc4ccc(F)cc4s3)[C@H]2C1
InChIKey: MMDPZMJGNSAQNF-NWDGAFQWSA-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 304.35, ALogP 1.81, HBA 6, HBD 0, PSA 52.39, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(-c3ccccc3)ccnc2c1O
InChIKey: LGYGXRFUBXECRS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by luciferase based TOPFlash reporter gene assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 320.39, ALogP 4.59, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCn1cc(CNCc2cn(CCCc3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
InChIKey: NBTZMFMFCAFRPY-HEVIKAOCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in HEK293 cell assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 15 mins
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 677.9, ALogP 2.9, HBA 13, HBD 5, PSA 156.43, QED 0.07
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1C(C)C
InChIKey: HCWOWZJNPLCQNU-CCNCKIRNSA-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 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 808.84, ALogP 4.2, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): CCCNc1ccc2ncc(-c3ccc(OC)c(OC)c3)n2n1
InChIKey: ILZNHZLGQSARHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.37, ALogP 3.24, HBA 6, HBD 1, PSA 60.68, QED 0.76
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(N3CCC(c4ccncc4)CC3)nc2)C1
InChIKey: DUFRQWNYGNGNMH-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 376.46, ALogP 2.15, HBA 6, HBD 1, PSA 85.15, QED 0.82
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: FCDLWXCYNMVFPH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 380.45, ALogP 1.91, HBA 6, HBD 1, PSA 107.67, QED 0.88
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: BFLFEMVGTZKRNG-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.9, ALogP 3.62, HBA 8, HBD 1, PSA 107.9, QED 0.44
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc(-c4ccc(Br)cc4)o3)CCCC(C)(C)[C@@H]1CC2=O
InChIKey: NFTJKQBPBCXIEB-CCLHPLFOSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 525.44, ALogP 6.73, HBA 6, HBD 2, PSA 96.45, QED 0.37
Compound (SMILES): COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Cl)c2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C
InChIKey: OQDPQNIEZGGSQN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 541.38, ALogP 6.53, HBA 7, HBD 5, PSA 127.45, QED 0.2
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: JVCNJUKRETZOEH-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Drp1 Activity Screen: The GTPase activity of Drp1 was assayed using a colorimetric assay similar to as described previously by Leonard M. et al. Robust colorimetric assays for dynamin's basal and stimulated GTPase activities. Methods Enzymol. 2005, Vol. 404, pp. 490-503. Briefly, for GTPase assays of purified Drp1 inhibitor samples, 0.6 μM Drp1 preincubated with 0.1 mg/mL liposomes (consisting of 80% soybean lipids/20% cardiolipin) and inhibitor was added to 1 mM GTP in a microtiter plate for 20 min at 37° C. in 4 mM MgCl2, 10 mM Hepes (pH 7.0), 100 mM KCl, 1 mM DTT. Reactions were stopped by diluting with 0.5 mM EDTA. Samples were then incubated with malachite green reagent (1 mM malachite green and 50 mM ammonium molybdate in 1 N HCl), and the absorbance at 650 nm was measured. The reaction rates, IC50 values, and max % inhibition were determined using Excel/GraphPad Prism software.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.52, ALogP 4.54, HBA 5, HBD 1, PSA 50.16, QED 0.71
Compound (SMILES): COCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: NAGHPXVIWRQPIX-BLZQOCCISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 475.67, ALogP 5.36, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1n[nH]c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: MJYTUKNGNNQAAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) after 1 hr FRET-based Z'-Lyte assay
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 252.28, ALogP 2.4, HBA 3, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2Br)c1)c1cnco1
InChIKey: BBIMVOFLPYQWFY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Negative allosteric modulation of PAR1 in human EAhy926 cells assessed as reduction in TFLLRN-NH2-induced intracellular calcium mobilization incubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.21, ALogP 3.94, HBA 4, HBD 2, PSA 84.23, QED 0.71
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
InChIKey: UHDOJINBFLDQJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG (1159 residues) expressed in CHOK1 cells at -80 mV holding potential measured after 5 mins by QPatch electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.57, ALogP 3.93, HBA 9, HBD 2, PSA 114.3, QED 0.45
Compound (SMILES): Cc1nc2cccc(-c3cc4c(s3)CNC4=O)c2nc1NC(C)(C)C
InChIKey: CPZFYPWVXHFNAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 352.46, ALogP 4.12, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): CC1CCc2cc(F)cc3c(O)c(C(=O)NCCc4cccnc4)c(=O)n1c23
InChIKey: GXOQQRMUHYNEDF-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells harboring NFkB promoter-driven secreted alkaline phosphatase assessed as induction of NFkB after 12 hrs by spectrophotometric assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 381.41, ALogP 2.72, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): N#CC1(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nn3)cc2)CC1
InChIKey: NMYPMCFXTDBCSO-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 381.44, ALogP 3.23, HBA 5, HBD 2, PSA 104.69, QED 0.72
Compound (SMILES): CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: XTNNORMRVRBNIN-JXAWBTAJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 330.37, ALogP 1.13, HBA 5, HBD 2, PSA 104.86, QED 0.82
Compound (SMILES): COc1ccc(F)cc1C1CC1CN(C)CCCSc1nnc(-c2ccccc2)n1C.Cl
InChIKey: WPBGQWOUJGQJTR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.59, ALogP 4.85, HBA 6, HBD 0, PSA 43.18, QED 0.33
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCCCC(=O)NO
InChIKey: BBFKONWWIAFKEJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 470.6, ALogP 3.7, HBA 7, HBD 3, PSA 107.55, QED 0.26
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCN3CCc4ccccc4C3)cc2oc1=O
InChIKey: AORLPWHDMMBIES-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 391.51, ALogP 5.02, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): CC(=O)NCCN(Cc1ccc(F)cc1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIKey: MBUVEDUVACBNMA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 501.36, ALogP 3.66, HBA 5, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SQTJMGMNOSPBBC-VKNMXIAGSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 3101.52
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](/C=C/C(=O)N1C(=O)C=C(OC)[C@H]1Cc1ccccc1)Cc1ccccc1)N(C)C
InChIKey: YUJAVMJKRUKNMF-FCSBQWRTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 37.14 nM (pChEMBL 7.429999828338623)
Descriptors: MW 744.97, ALogP 5.25, HBA 8, HBD 2, PSA 134.35, QED 0.14
Compound (SMILES): C#CCOc1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: JLWBKVGGJRNENA-DEDYPNTBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 358.42, ALogP 1.97, HBA 5, HBD 1, PSA 90.98, QED 0.61
Compound (SMILES): C=CCCN1C(=O)[C@@H](C)N(C2CCCC2)c2nc(Nc3ccc(C(=O)N4CCC(O)CC4)cc3OC)ccc21
InChIKey: YOMOCJAVBIHVID-HXUWFJFHSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 533.67, ALogP 4.49, HBA 7, HBD 2, PSA 98.24, QED 0.48
Compound (SMILES): CCCCCCCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: BSHZCZOWQQCJDA-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.3, ALogP 2.7, HBA 3, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): C[C@@H]1C(=O)N/C(=C\c2ccccc2)c2nc3c(O)cccc3c(=O)n21
InChIKey: JKOZPSNPSQBQCF-UXEDPAHQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP expressed in Escherichia coli using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.35, ALogP 2.29, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)c(OC)c1
InChIKey: MZRNYYBXGJIEKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): CC(C)CN1CCC(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CC1
InChIKey: SFRSQEVTJXTTHI-XUTJKUGGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 475.64, ALogP 4.34, HBA 6, HBD 2, PSA 102.63, QED 0.53
Compound (SMILES): Cc1c(Cc2ccccc2)nnc2c1CCNCC2
InChIKey: ZHEOCJPWYJUTTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from recombinant human 5-HT2C receptor transfected in Swiss mouse 3T3 cells after 150 mins by scintillation proximity assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 253.35, ALogP 2.06, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): C=CC(=O)N1CCN(c2nnc(-c3ccccc3Cl)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: UAZUYPJAHGAJEQ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 523.4, ALogP 5.95, HBA 5, HBD 1, PSA 69.56, QED 0.34
Compound (SMILES): O=C(CCc1csc(CCc2cccs2)n1)NO
InChIKey: WOEAVYYCTWSKCH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 141.4 nM (pChEMBL 6.849999904632568)
Descriptors: MW 282.39, ALogP 2.43, HBA 5, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): C[C@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn21
InChIKey: LZTAURWQYWWPLU-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK-293T cells assessed as reduction in T838 autophosphorylation incubated for 1 hr
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 349.39, ALogP 3.33, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2cc(Cl)c(Cl)s2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: JLRYFCXQFGQHFU-KQCZLNONSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 392.28, ALogP 0.2, HBA 7, HBD 4, PSA 116.09, QED 0.58
Compound (SMILES): CC(C)(C)Oc1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: MAYGEFZADXBJTC-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.55, ALogP 2.62, HBA 7, HBD 1, PSA 103.53, QED 0.82
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3ccc(F)cc3F)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: VLPIFSMKLNKZPM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 464.39, ALogP 5.43, HBA 5, HBD 1, PSA 56.51, QED 0.39
Compound (SMILES): COc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2COC2OCC(O)C(O)C2O)cc(OC)c1O
InChIKey: GWDZRGQRNHELQM-UHFFFAOYSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 552.57, ALogP 0.5, HBA 12, HBD 6, PSA 176.76, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2Cl)cc1
InChIKey: LMXOUCGXEZTHRD-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 582.48, ALogP 6.37, HBA 4, HBD 3, PSA 111.73, QED 0.19
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)CCC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: WAYBUMGYWVVITR-FCIQKIPGSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.41, ALogP 4.07, HBA 5, HBD 1, PSA 72.83, QED 0.77
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1ccc(F)cc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: UCPPHTQISPRTFW-WPWMEQJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in human MKN45 cells assessed as induction of cell aggregation incubated for 5 days by Hoechst 33342 staining based IN cell analyzer method
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.54, ALogP 5.72, HBA 6, HBD 1, PSA 85.94, QED 0.34
Compound (SMILES): C=CC(=O)N1CC2(CC(Nc3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)C2)C1
InChIKey: JJRJVMQHWURUDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC cells assessed as reduction in anti-IgM-stimulated CD69 expression on B cells preincubated for 60 mins followed by goat F(ab')2 anti-human IgM stimulation and measured after overnight incubation by flow cytometry
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 427.51, ALogP 4.11, HBA 6, HBD 2, PSA 93.37, QED 0.58
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5)c5n(c4=O)CCCC5)C3)c2c1
InChIKey: BWADFMDVKFFWLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 526.68, ALogP 5.16, HBA 6, HBD 1, PSA 72.26, QED 0.32
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2CCC(C3CCCCC3)CC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: GSRGUOHIHHYKGR-PHLFQAOUSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 728.04, ALogP 5.6, HBA 8, HBD 4, PSA 160.35, QED 0.18
Compound (SMILES): Cc1c(C(=O)N2CCC(C#N)(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MXZFQSBBAZHTFE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.39, ALogP 2.22, HBA 7, HBD 1, PSA 112.08, QED 0.68
Compound (SMILES): CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChIKey: BKUDPRADHAQHKH-JTQLQIEISA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 476.47, ALogP 0.21, HBA 8, HBD 6, PSA 211.57, QED 0.25
Compound (SMILES): COc1c(-c2ccc(F)c(Cl)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: OJLGXGSVDIAZEG-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP5 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 503.91, ALogP 5.95, HBA 4, HBD 2, PSA 92.7, QED 0.34
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc(Nc3ncnc4sc5c(c34)CCNC5)cc2)cc1
InChIKey: AGYIMBNUFDLING-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 462.6, ALogP 4.9, HBA 7, HBD 4, PSA 83.13, QED 0.31
Compound (SMILES): Cc1cc(NNC(N)=S)n2nc(C(F)(F)F)nc2n1
InChIKey: NKFUNWMGDCTBBU-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Non-competitive inhibition of Leishmania amazonensis arginase using L-arginine as substrate incubated for 15 mins
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 291.26, ALogP 0.61, HBA 6, HBD 3, PSA 93.16, QED 0.55
Compound (SMILES): CC(Sc1ccccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: JEBSDCMUPMBUER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.91, ALogP 2.71, HBA 7, HBD 1, PSA 71.17, QED 0.84
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cc1
InChIKey: UNBAKKOHLRSDAN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Monoamine oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat No. V1402, MAO-A Enzyme: Promega, Cat No. V1452.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 422.55, ALogP 2.81, HBA 7, HBD 1, PSA 107.19, QED 0.68
Compound (SMILES): c1ccc(-n2ccnc2[C@@H]2[C@@H]3CN(C4CC5(CCN(c6cnccn6)C5)C4)C[C@@H]32)cc1
InChIKey: RZCYQOFVUNBAHJ-XHTMSGLCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human Muscarinic acetylcholine receptor M2 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 412.54, ALogP 3.37, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3ncc(-c4ccccc4)n3C)CC2)CC1
InChIKey: PQBWSEUMJSRWDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 35720 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.72, ALogP 5.96, HBA 6, HBD 0, PSA 33.53, QED 0.29
Compound (SMILES): COc1cccc(-c2noc(-c3csc(S(N)(=O)=O)c3)n2)c1
InChIKey: ICEIXYUDRPNZGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 337.38, ALogP 2.12, HBA 7, HBD 1, PSA 108.31, QED 0.78
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cn[nH]n3)nc12
InChIKey: CAWITACCCGFVAA-MNOVXSKESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as phosphorylation of S6
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 402.48, ALogP 1.32, HBA 10, HBD 1, PSA 105.18, QED 0.69
Compound (SMILES): O=C(CNc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21)NCCO
InChIKey: OLPQNOYGDGMZSU-NSHDSACASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 364.34, ALogP -0.25, HBA 8, HBD 5, PSA 144.9, QED 0.2
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC[C@@H](N(C)C)C1
InChIKey: YPLXUPYIHYHJFN-TZMCWYRMSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A2 catalytic domain (181 to 506 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.49, ALogP 1.2, HBA 7, HBD 2, PSA 99.15, QED 0.8