lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CN(C2CN(C#N)C2)C3)cc1F
InChIKey: XPYHTRZYISFCFN-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 323.37, ALogP 2.98, HBA 4, HBD 0, PSA 39.5, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2nc(COc3ccc(-n4cnnn4)cc3Cl)cs2)CC1
InChIKey: QRFKEGWBKHPMCR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 (unknown origin) assessed as increase in cAMP level by cAMP HTRF assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 474.97, ALogP 4.38, HBA 9, HBD 0, PSA 95.26, QED 0.54
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOCC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: JFITYPIRPPCROE-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 548.71, ALogP 1.95, HBA 8, HBD 3, PSA 134.43, QED 0.32
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1
InChIKey: KJMURTHIPWRIMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 9.87 nM (pChEMBL 8.010000228881836)
Descriptors: MW 446.54, ALogP 3.25, HBA 8, HBD 3, PSA 99.19, QED 0.41
Compound (SMILES): CNC(=O)c1cccc2c1O[C@@H](C)[C@H]2c1ccccc1
InChIKey: VGGRZLSYFOENSF-NHYWBVRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.33, ALogP 2.96, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)n3)cc2)cc1
InChIKey: NOMXRDMSLSIYJT-MFMCTBQISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 565.67, ALogP 6.24, HBA 5, HBD 3, PSA 116.42, QED 0.22
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](C(=O)O)[C@H](C)O)cc2Cl)cccc1-c1ccccc1
InChIKey: HQLXLYKMGOZHJV-ICACTRECSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 571.07, ALogP 6.27, HBA 6, HBD 3, PSA 111.81, QED 0.18
Compound (SMILES): COc1ncc(N2CCOc3ccc(CN(C)C)cc32)cc1NS(C)(=O)=O
InChIKey: SAHCNYAOSGATSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.48, ALogP 2.05, HBA 7, HBD 1, PSA 84, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(/C=C/C(=O)O)c3ccccc23)cc1
InChIKey: ILNONRRNTOXPKM-NTUHNPAUSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 441.46, ALogP 3.23, HBA 5, HBD 2, PSA 121.21, QED 0.51
Compound (SMILES): Cc1cc(C(=O)O)c(C)[nH]1
InChIKey: VDVWTJFVFQVCFN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 139.15, ALogP 1.33, HBA 1, HBD 2, PSA 53.09, QED 0.62
Compound (SMILES): CCN(C(=O)N1CCC(C(=O)c2ccc3c(c2)cc(C(=O)O)n3C)CC1)c1ccc(OC)cc1
InChIKey: JWNWTMMYAWEEFL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human GST-tagged tankyrase 1 autophosphorylation by ELISA
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 463.53, ALogP 4.43, HBA 5, HBD 1, PSA 92.08, QED 0.55
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(O)cc1
InChIKey: DZEREMODNOBBQN-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.38, ALogP 2.64, HBA 3, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): C[N+](C)(C)C[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: OQSMQUHQJAWCTB-CMXBXVFLSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): C[C@@H](Oc1cncc(-c2cnn(C3CCN(CC(N)=O)CC3)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: SFQMXFAAJRZASN-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.38, ALogP 4.65, HBA 6, HBD 1, PSA 86.27, QED 0.49
Compound (SMILES): c1cc2c3c(c1)CNCCN3CC2
InChIKey: IGSAMATUDUKFPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 174.25, ALogP 1.15, HBA 2, HBD 1, PSA 15.27, QED 0.63
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NCC(=O)N1CCOCC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: SGBKVPPSJIFDNC-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 22.76 nM (pChEMBL 7.639999866485596)
Descriptors: MW 518.68, ALogP 1.34, HBA 7, HBD 3, PSA 125.2, QED 0.36
Compound (SMILES): CCOC(=O)c1ncn2c(NCc3ccco3)ncc(-c3ccccc3)c12
InChIKey: DFMJIOMYNHXBIT-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 362.39, ALogP 3.78, HBA 7, HBD 1, PSA 81.66, QED 0.53
Compound (SMILES): CC(C)CCN1c2nc(Nc3ccc(O)c(F)c3)ncc2N(C)C(=O)C1C
InChIKey: SXXZIEUJNXRXDY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of full length human GST-tagged RSK2 using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 373.43, ALogP 3.28, HBA 6, HBD 2, PSA 81.59, QED 0.78
Compound (SMILES): O=C1CC(S)C(=O)N1c1cccc(Cl)c1
InChIKey: FRWCEBWSWOEGAV-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 241.7, ALogP 1.9, HBA 3, HBD 1, PSA 37.38, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UUJIDLDOAFRLPX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.48, ALogP 5.4, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CC1CCCN(c2nc(SCc3ccccc3)nc3nc(N)sc23)C1
InChIKey: LAHPPNMCLOCFRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) by HTRF assay
Measurement: IC50 = 15120 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.54, ALogP 4.2, HBA 7, HBD 1, PSA 67.93, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCCOCCOCCOCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn1)C(=O)N2C
InChIKey: RBXLLHZMKFTUMG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 889.97, ALogP 4.18, HBA 14, HBD 2, PSA 212.79, QED 0.08
Compound (SMILES): O=S1(=O)CC(Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: GFPBTGSXFLXGHD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 420.22, ALogP 1.43, HBA 8, HBD 3, PSA 129.71, QED 0.29
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccc(Cl)cc3[nH]2)c1
InChIKey: UWOLZDOUDPORSI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 11890 nM (pChEMBL 4.920000076293945)
Descriptors: MW 444.97, ALogP 5.13, HBA 5, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1
InChIKey: ZSUKDSQVTBSQGN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 324.38, ALogP 3.26, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccc(C(F)(F)F)c(Cl)c3[nH]2)c1
InChIKey: CPFHLWTVKPYCPP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 512.97, ALogP 6.15, HBA 5, HBD 3, PSA 86.88, QED 0.29
Compound (SMILES): O=C(Nc1ccc2cc[nH]c2c1)c1ccccc1O
InChIKey: NYHDMEROFFWHLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.13, HBA 2, HBD 3, PSA 65.12, QED 0.66
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(Br)cc3)cc2)cc1
InChIKey: PMIQNTJAINKBJR-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.41, ALogP 4.53, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC4(C)CC4)CC3)c3cccnc3n(C)c2=O)cc(C(F)(F)F)c1
InChIKey: MQJSYTCXEOBCLQ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 644.69, ALogP 5.79, HBA 8, HBD 0, PSA 103.2, QED 0.26
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CF)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: VNOZLDIRUBEPCM-GDRILBJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 456.5, ALogP 5.3, HBA 5, HBD 0, PSA 79.53, QED 0.53
Compound (SMILES): CC(O)(C(=O)Nc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1
InChIKey: LBXOBGSFRKVZOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.54, ALogP 2.84, HBA 9, HBD 4, PSA 128.29, QED 0.34
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@@H]3C[C@H]4CC[C@@H]3C4)c12
InChIKey: QDBDQCPCCISOSM-IVZWLZJFSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 243.31, ALogP 2.46, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): CC(=O)c1nc(NC(=O)[C@@H](C)N)sc1-c1cccnc1
InChIKey: KLVIQLBTZDKJSI-SSDOTTSWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of recombinant human N-terminal GST-tagged ATAD2 bromodomain (981 to 1146 residues) expressed in Escherichia coli using biotinylated peptide SGRGK(Ac)GGKGLGKGGAKRHRKVLRDNGSGS as substrate incubated for 3 hrs by TR-FRET assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 290.35, ALogP 1.69, HBA 6, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): C#C[C@]1(F)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: FYGSULGPSNHJFD-LUTQBAROSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled ribonucleotide monophosphates incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 567.18, ALogP -1.06, HBA 13, HBD 7, PSA 278.87, QED 0.15
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@H](O)C4)cc(C)nn23)cc1OC
InChIKey: POBVQUJQKOHSPO-HNNXBMFYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.44, ALogP 2.6, HBA 7, HBD 1, PSA 72.12, QED 0.76
Compound (SMILES): Cc1noc(C)c1-n1sc(=O)n(Cc2ccc(Cl)cc2)c1=O
InChIKey: JSFNIICCPFBXEO-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.79, ALogP 2.37, HBA 7, HBD 0, PSA 70.03, QED 0.74
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)cc4)c(C)c3c2)CC1
InChIKey: LXIQZKITRZKTAT-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.53, ALogP 4.55, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): O=C1C(=O)N(CC23CC4CC(CC(C4)C2)C3)C(=O)N1CCN(CCN1C(=O)C(=O)N(CC23CC4CC(CC(C4)C2)C3)C1=O)CCN1C(=O)C(=O)N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: SYBCWYUITTYJIN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 882.07, ALogP 4.31, HBA 10, HBD 0, PSA 176.31, QED 0.17
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4cn(C)nc4C)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: FBOHOAYONHCVIJ-RXVVDRJESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.64, ALogP 0.62, HBA 7, HBD 3, PSA 132.43, QED 0.4
Compound (SMILES): COc1cccc([C@H](c2cc3cc(Br)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cc(SC)nc(SC)c2)c1F
InChIKey: SKZNZEIOWNHTPI-POURPWNDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 646.65, ALogP 6.96, HBA 8, HBD 1, PSA 67.71, QED 0.18
Compound (SMILES): COP(=O)(c1ccc2oc(-c3ccc4ccccc4c3)nc2c1)C(C)C
InChIKey: LXIGZCSQQSQXGJ-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.37, ALogP 5.61, HBA 4, HBD 0, PSA 52.33, QED 0.44
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CC(O)c3cccnc32)CC1
InChIKey: RMBROXJQNBOWDG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 398.89, ALogP 4.38, HBA 4, HBD 1, PSA 62.66, QED 0.77
Compound (SMILES): COc1ccc(C2CC(=O)Oc3cc(O)cc(O)c32)cc1OC
InChIKey: IJRIILUNNYWYSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.31, ALogP 2.56, HBA 6, HBD 2, PSA 85.22, QED 0.67
Compound (SMILES): CN(CCC#N)c1nc(N(C)C2CCNCC2)nc2ccccc12
InChIKey: DGZLCAXXTFVKRN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.43, ALogP 2.17, HBA 6, HBD 1, PSA 68.08, QED 0.91
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccn1
InChIKey: RVDXXLOGIBGQMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 13790 nM (pChEMBL 4.860000133514404)
Descriptors: MW 268.28, ALogP 1.73, HBA 4, HBD 2, PSA 93.89, QED 0.76
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1)C1CCCC1
InChIKey: UQYFMCMQBBHDGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 431.54, ALogP 3.83, HBA 6, HBD 3, PSA 86.3, QED 0.54
Compound (SMILES): C/C(=C\c1ccccc1)[C@@H]1C[C@H]1N[C@H]1CC[C@H](NCCC(=O)O)CC1
InChIKey: TUGFKHCFPLDDPD-QJFVFMSBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 342.48, ALogP 3.44, HBA 3, HBD 3, PSA 61.36, QED 0.68
Compound (SMILES): CN(C)C(=O)C1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: OQRJILMYYSEPLH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.74, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2)ncn1
InChIKey: FRKVPKQQZQNZHG-FIOXXRHOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.55, ALogP 4.3, HBA 7, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1ccc(Cl)cc1Cl
InChIKey: FHHPKNQNAYNDTI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 284.14, ALogP 4.1, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIKey: TUMJFYSRRVKJLB-IPPBACCNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 530.65, ALogP 4.02, HBA 9, HBD 1, PSA 84.22, QED 0.29
Compound (SMILES): CC1(O)CN(C(=O)c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccc2C#N)C1
InChIKey: GIVMDNXAHRBTFJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 514.59, ALogP 4.12, HBA 9, HBD 2, PSA 125.53, QED 0.48
Compound (SMILES): CCCCc1nc(=O)cc(O)n1-c1c(OC)cccc1OC
InChIKey: ZRQGGDRZOPVOSL-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.35, ALogP 2.3, HBA 6, HBD 1, PSA 73.58, QED 0.89
Compound (SMILES): COc1ccc(CCC(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1OC
InChIKey: GHIDWRDXHHQHJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 436.49, ALogP 4.51, HBA 7, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): NC(=O)CN1Cc2ccc(OCc3ccccc3F)cc2C1
InChIKey: WQLJIUCDFJMKPH-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.33, ALogP 2.21, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)cc3)c2n1
InChIKey: JBAXVFHKCUHXIC-YWVGKLDKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 682.64, ALogP -4.46, HBA 19, HBD 10, PSA 306.71, QED 0.08
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C2CC2)CC3)c1
InChIKey: NFZSKIKFKFMYAP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 523.64, ALogP 4.7, HBA 7, HBD 3, PSA 108.06, QED 0.29
Compound (SMILES): CCCCn1c(=O)sn(Cc2ccccc2)c1=O
InChIKey: LLVNVVGWCCJJPM-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 264.35, ALogP 1.92, HBA 5, HBD 0, PSA 44, QED 0.83
Compound (SMILES): c1ccc(CCc2csc(Nc3ncc(Sc4ccncc4)cc3Oc3ccccc3)n2)cc1
InChIKey: ZVHBWHZMVDWUFE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 482.63, ALogP 7.41, HBA 7, HBD 1, PSA 59.93, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: KSSARERPUODKBQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.5, ALogP 3.12, HBA 7, HBD 2, PSA 94.25, QED 0.66
Compound (SMILES): O=C(NCCCCCCNC(=O)NCCC12CC3CC(CC(C3)C1)C2)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: PFEOLGUPTMRLGU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using cyano(2methoxy naphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl)methylcarbonate as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by fluorescence based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 526.81, ALogP 6.36, HBA 2, HBD 4, PSA 82.26, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)N[C@@H](CCC(=O)O)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CSC3)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XKRCHUSMAGNEJV-XHDRSPAFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1949.36
Compound (SMILES): COCc1ccc(C(=O)Nc2ccc(-c3ccc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCNC(=O)OCc5ccccc5)c5ccccc5)n4)cc3)cc2)cc1
InChIKey: MKORHWCPIKPAPR-KOHORPAVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 804.95, ALogP 8.37, HBA 7, HBD 4, PSA 154.75, QED 0.07
Compound (SMILES): O=C(CSc1ncnc2c(C3CC3)c(Cl)sc12)N1CCOCC1
InChIKey: ONBHUWRJWPSNRN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 369.9, ALogP 3.17, HBA 6, HBD 0, PSA 55.32, QED 0.61
Compound (SMILES): Nc1nc2[nH]c(CCCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: MNYRTDSOLMEARE-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 457.44, ALogP 0.89, HBA 7, HBD 6, PSA 200.49, QED 0.23
Compound (SMILES): O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccc(F)cc6F)CC5)cc4)cccc3C2=O)C(=O)N1
InChIKey: VQDRNQBRRSNVOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2S (unknown origin)
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 560.6, ALogP 3.63, HBA 6, HBD 1, PSA 82.19, QED 0.44
Compound (SMILES): O=C(CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)NCCOCCOCCOCCOCCOCCOCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: YEGTVRCYFGBMJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-QNB from truncated EGFP-fused human muscarinic M1 receptor expressed in HEK293 cells by UV-visible spectroscopy
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 986.95
Compound (SMILES): Cc1cc(=O)n(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1ccc(Oc2ccnc(C(=O)NCCCN3CCOCC3)c2)cc1
InChIKey: ZVWVVPDVRRSODM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using FAM-labeled peptide as substrate pre-incubated for 5 to 10 mins followed by substrate addition and measured after 30 to 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 636.63, ALogP 4.45, HBA 9, HBD 2, PSA 127.68, QED 0.24
Compound (SMILES): O=C(CCCCCCCCCCc1ccccc1)OC[C@@H](O)COP(=O)(O)O
InChIKey: CGTOCEWXFQQKET-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 416.45, ALogP 3.75, HBA 5, HBD 3, PSA 113.29, QED 0.21
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccccc1
InChIKey: SPPBHVMHCTUOEL-HITJUYDQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 13382.4 nM (pChEMBL 4.869999885559082)
Descriptors: MW 495.73, ALogP 6.7, HBA 4, HBD 2, PSA 62.72, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCN(C3CCCC3)CC2)c1
InChIKey: UQZAQGUYVRXAEO-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 467.99, ALogP 3.98, HBA 5, HBD 1, PSA 75.87, QED 0.7
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cn[nH]c2)n2c(nc3ccccc32)N1
InChIKey: ACKPIJGOLFYSOB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 337.38, ALogP 3, HBA 6, HBD 2, PSA 84.83, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: WARMWIVORGODLX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.35, ALogP 1.43, HBA 6, HBD 3, PSA 106.12, QED 0.34
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OC(C)C(F)(F)F)ccc(C(F)(F)F)n3n2)o1
InChIKey: PPZKUFDGGKRNJA-LBDWZGLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 505.42, ALogP 4.1, HBA 9, HBD 1, PSA 93.61, QED 0.52
Compound (SMILES): CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1
InChIKey: JLQMBEWNDJCPLV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 498.59, ALogP 4.99, HBA 7, HBD 3, PSA 114.05, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CC=C(CCC=C(C)C)C[C@H]2c2ccccc2)cc1
InChIKey: ALGHLWKLHFNPEY-RPBOFIJWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 389.54, ALogP 6.5, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): COc1cccc(CCC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)c1.Cl
InChIKey: LKIVUOYRQDZGFH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.04898 nM (pChEMBL 10.3100004196167)
Descriptors: MW 400.48, ALogP 2.77, HBA 6, HBD 4, PSA 100.05, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2CN(C(Cc2nnn[nH]2)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)C(Cc2nnn[nH]2)C(=O)O)cc1
InChIKey: ZFISTOBFYJGFNW-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-LDEETGEFL-NH2 binding to recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia Coli BL21(DE3)pLysS cells centrifuged for 2 mins followed by 30 mins incubation under shaking condition by fluorescence polarization assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 756.78, ALogP 0.5, HBA 14, HBD 4, PSA 276.74, QED 0.09
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(/C=C/C(=O)OC)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: UMCJNVQSEFYZNA-JLXBFWJWSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 623.79, ALogP 6.16, HBA 6, HBD 2, PSA 100.73, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCCN4CCOCC4)cc3)nc3ccsc23)c1
InChIKey: GLMPAHBDCWFMNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 531.64, ALogP 5.45, HBA 9, HBD 2, PSA 97.84, QED 0.19
Compound (SMILES): COc1cc2c(cc1Nc1ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc1)CCN(C)C2
InChIKey: BTVSEPDOIJBYRM-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 507.6, ALogP 5.29, HBA 8, HBD 3, PSA 94.65, QED 0.34
Compound (SMILES): CN(CCCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: OEFXABHKRYMAOG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 299.48, ALogP 4.56, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCCOCCOCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn1)C(=O)N2C
InChIKey: XCJDHBIXDKXDJW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 845.91, ALogP 4.16, HBA 13, HBD 2, PSA 203.56, QED 0.1
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1CCS(C)(=O)=O
InChIKey: MCSDTZIPLULXCC-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B by TR-FRET based competition binding assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 348.51, ALogP 3.57, HBA 3, HBD 1, PSA 53.17, QED 0.9
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1Nc1cccc(NS(C)(=O)=O)c1
InChIKey: UDEKTKSRIVIADV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 399.47, ALogP 3.84, HBA 6, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccncc1
InChIKey: GJFMCLVWBKDUDL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.25, ALogP 1.44, HBA 6, HBD 0, PSA 77.74, QED 0.53
Compound (SMILES): COc1ccccc1CCCNCC(O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: KMWUNCXUTNTESQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 372.42, ALogP 1.99, HBA 6, HBD 4, PSA 100.05, QED 0.53
Compound (SMILES): CC(C)Oc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIKey: PUMZJGVJCHIMFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 555.61, ALogP 5.05, HBA 8, HBD 1, PSA 77.07, QED 0.45
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(C5(O)COC5)sc34)c2O1)N1CCNCC1
InChIKey: DGJJTXHQKRHFGA-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 471.97, ALogP 2.57, HBA 7, HBD 2, PSA 83.92, QED 0.61
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: WGCZLDYCWKIVKK-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 441.96, ALogP 4.1, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): N#CC1=C(N)N(c2nnc3c4ccccc4nc(Sc4ccc(Br)cc4)n23)C(=O)C1
InChIKey: HCJNZWUXNUAJRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-TK using PTK substrate after 40 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 478.34, ALogP 3.62, HBA 8, HBD 1, PSA 113.2, QED 0.45
Compound (SMILES): Nc1ccc(-c2cncc3ccc(O[C@H]4CCNC4)cc23)cc1
InChIKey: VBJIXIOEDFVICB-KRWDZBQOSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 305.38, ALogP 3.22, HBA 4, HBD 2, PSA 60.17, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCc2ccccc2CC(N)=O)on1
InChIKey: AOSPZDVYEJMNQD-IBGZPJMESA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 426.52, ALogP 2.4, HBA 5, HBD 3, PSA 127.32, QED 0.57
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccccc2)C1
InChIKey: RLLRFBFXJFBMEH-ZDUSSCGKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in rat primary cortical neurons assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 457.47, ALogP 3.67, HBA 5, HBD 0, PSA 72.91, QED 0.66
Compound (SMILES): N#Cc1ccc(COc2ccc([C@H]3CC[C@@H](C(N)=O)N3)cc2)cc1
InChIKey: MZKCYGFIAOHCFN-MSOLQXFVSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 321.38, ALogP 2.42, HBA 4, HBD 2, PSA 88.14, QED 0.88
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CSc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: BUDKYQWSPXMNRR-GVDBMIGSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 494.56, ALogP -0.1, HBA 11, HBD 3, PSA 175.19, QED 0.38
Compound (SMILES): c1ccc(Cc2ccc3c4c2CCN4CCNC3)cc1
InChIKey: IWUCIKAOMIQUBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 264.37, ALogP 2.74, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CN(C)c1cc(-c2ccncc2)c(-c2ccccc2)nn1
InChIKey: JZNLARIEJUCAJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 276.34, ALogP 3.27, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GANAFVUCULYIBS-FSJACQRISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 926.09, ALogP -2.86, HBA 12, HBD 17, PSA 433.99, QED 0.02
Compound (SMILES): CCN(CC)C(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1
InChIKey: IUWZUAMUZGMEPY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 1828 nM (pChEMBL 5.739999771118164)
Descriptors: MW 484.56, ALogP 4.55, HBA 7, HBD 2, PSA 105.26, QED 0.36