lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1
InChIKey: FLGLIFMOEYNYDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 386.52, ALogP 3.99, HBA 6, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CCCC2)CC1
InChIKey: DEPSCOZETQUAAX-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 459.56, ALogP 6.39, HBA 2, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC[C@@H](N(C)c3ncnc4[nH]ccc34)C2)cc1
InChIKey: JXOZBLUANBBJIH-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 387.47, ALogP 1.87, HBA 6, HBD 1, PSA 91.42, QED 0.72
Compound (SMILES): Cc1cc2cc(OC3C[C@H]4CC[C@@H](C3)N4)ccc2oc1=O
InChIKey: CQJYLBTXDZXLEK-NNQSOWQGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 285.34, ALogP 2.76, HBA 4, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): N#Cc1ccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIKey: CXUUSKVHBXNVAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.43, ALogP 5.99, HBA 7, HBD 0, PSA 73.87, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](C)C(=S)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: WHYNNQMYHZONCV-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VBC complex (unknown origin) assessed as reduction of FAM-labelled HIF1alpha peptide binding by fluorescence polarization assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 446.6, ALogP 2.02, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): COc1cccc(-c2csc(-c3ncccn3)n2)c1
InChIKey: WXKLLJCBEDKCDN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 176.82 nM (pChEMBL 6.75)
Descriptors: MW 269.33, ALogP 3.28, HBA 5, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): Nc1nc(-c2cccc(-c3ccccc3)c2)c(C(=O)c2ccccc2Cl)s1
InChIKey: AKODKEUWHOHUIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.9, ALogP 5.94, HBA 4, HBD 1, PSA 55.98, QED 0.44
Compound (SMILES): Oc1cccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)c1
InChIKey: ABWYRZSLGPWYSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.42, ALogP 5.82, HBA 7, HBD 1, PSA 70.31, QED 0.32
Compound (SMILES): COc1c2c(c(OC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIKey: DWHWFPARUZAYDV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.38, ALogP 3.28, HBA 5, HBD 1, PSA 93.14, QED 0.67
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UWKNPULCJWBBDD-JRUKXMRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.65, ALogP 6.84, HBA 2, HBD 2, PSA 66.4, QED 0.19
Compound (SMILES): C1=C/COc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)COC/1
InChIKey: WLSNEPFUAQBBFD-ONEGZZNKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.52, ALogP 4.42, HBA 8, HBD 1, PSA 81.88, QED 0.59
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2cccc(F)c2)CC1
InChIKey: JZFLJMORWHRDSI-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.4, ALogP 4.63, HBA 2, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): CN1CC2CCC1([C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1)CC2
InChIKey: DEXIHFHWGDUZEE-BGWLNWIQSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 436.9, ALogP 5.7, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1C
InChIKey: VBTJGVAETCYETH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 437.58, ALogP 4.48, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): CCc1nc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)no1
InChIKey: XBRPSBXARPNOBH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.51, ALogP 2.84, HBA 7, HBD 5, PSA 166.93, QED 0.25
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCN2CCCC(C)C2)cc1.O=C(O)C(=O)O
InChIKey: LUPAFWJEISHCRM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-Methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 317.52, ALogP 5.27, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2cccc(F)c2)c1
InChIKey: RVWFSGMSJSTAIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCC2CCCO2)nc(Nc2ccc(C#N)cc2)c1
InChIKey: MVCRMBYFXPEPND-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 465.56, ALogP 6.23, HBA 7, HBD 2, PSA 102.99, QED 0.38
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ncc[nH]3)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ncc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: JMVSBQLNPBMFHU-IWSXZFQGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9/alpha10 nACHR (1:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 1652.89
Compound (SMILES): CCCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(CCC)CC1
InChIKey: XHZODNHIZPRPNR-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.47, ALogP 5.21, HBA 2, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](CC(=O)N3CCN(C)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
InChIKey: JHFXOUYXSRHYSB-WHTWLKBESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate measured after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 665.54, ALogP 3.64, HBA 11, HBD 2, PSA 160.36, QED 0.25
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(F)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: HWMTVWVZKQOMOO-IIWOMYBWSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system
Measurement: Kd = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1032.29
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@H]2CC(=O)O
InChIKey: SSLHBZFYMFYOLS-HIFRSBDPSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at DP1 receptor (unknown origin)
Measurement: Ki = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 463.96, ALogP 5.34, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): CCOC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n(CC)c1=O
InChIKey: IFUFOSPBDDUKBY-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase
Measurement: Ki = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 423.49, ALogP 3.66, HBA 6, HBD 0, PSA 54.78, QED 0.59
Compound (SMILES): CN(C)c1ccc(C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C#N)CC2)cc1
InChIKey: OZMAYEIMCAAOBG-VWLOTQADSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.56, ALogP 3.93, HBA 4, HBD 2, PSA 85.23, QED 0.54
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3cc(C(F)(F)F)ccc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: DNVUWMRRGUVVRF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 536.89, ALogP 7.22, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3sc(C(C)C)nc3c2Cl)nc1
InChIKey: SWNWQSKUVNWGJQ-GFUIURDCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.95, ALogP 5.8, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): CN(C)CCc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1
InChIKey: ALHWXWTUDYISRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 384.41, ALogP 2.79, HBA 6, HBD 1, PSA 80.48, QED 0.64
Compound (SMILES): Fc1ccccc1-c1nc2ccn(Cc3cn(Cc4cn5cccnc5n4)nn3)cc-2n1
InChIKey: HFPSOEHABNFJAV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase assessed as reduction in viral replication after 72 hrs by indirect immunofluorescence assay
Measurement: EC50 = 21.36 nM (pChEMBL 7.670000076293945)
Descriptors: MW 425.43, ALogP 2.92, HBA 9, HBD 0, PSA 91.61, QED 0.42
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccc(C(N)=O)nc2)CC1
InChIKey: WJFFZPNSVVKYGC-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 506.61, ALogP 1.03, HBA 6, HBD 3, PSA 137.73, QED 0.29
Compound (SMILES): Cn1nccc1-c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: XZRLIQJLOQUAQH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 389.5, ALogP 3.87, HBA 4, HBD 2, PSA 62.19, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: MQSJNZSJMMBYBS-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in Escherichia coli BL21 using Dabcyl-HKRHSFRMRG-EDANS as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.51, ALogP 0.26, HBA 7, HBD 2, PSA 133.32, QED 0.47
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: GAGCQUZJVWLEMC-PGUFJCEWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 618.72, ALogP 4.83, HBA 7, HBD 2, PSA 110.35, QED 0.27
Compound (SMILES): Cc1cccc(C)c1C(=O)NC(c1ccccc1)C12CCC(CC1)N2C
InChIKey: ITNYGRCQIUPSGT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.49, ALogP 4.4, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): c1cnc(-c2nc(-c3cc4ccccc4o3)cs2)nc1
InChIKey: CGAYYRCIWCOKTO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3345.23 nM (pChEMBL 5.480000019073486)
Descriptors: MW 279.32, ALogP 4.01, HBA 5, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: FYOVSHTZFSZVHG-DHZHZOJOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.46, ALogP 3.3, HBA 4, HBD 1, PSA 56.67, QED 0.71
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC)ncn1-2
InChIKey: PIPOCLOMPZRSLC-CYBMUJFWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-flunitrazepam from recombinant rat GABAA receptor alpha1beta3gamma2S expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 372.4, ALogP 3.26, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CC#N)CC1(C)C
InChIKey: HIADQYZBVAVPGC-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: XKNNFEDKPOGUQX-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 (unknown origin) expressed in human SH-SY5Y cells assessed as increase in calcium influx after 25 mins by Fluo-4 NW dye-based fluorescence assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 475.67, ALogP 6.6, HBA 5, HBD 2, PSA 84.86, QED 0.13
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](OC(=O)CCCCCC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: BBSMGIZOGHOUNW-BNCSLUSBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.6, ALogP 6.29, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(F)c(F)c2)c1
InChIKey: HMFDIJHBCQAEDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 301.25, ALogP 2.91, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): C[C@@H]1COC(N)=N[C@]1(C)c1cc(NC(=O)c2ccc(C#N)cn2)ccc1F
InChIKey: ZSELQDURFUJHQZ-WYRIXSBYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDAEFRHDSGC-Eu after 3 hrs by HTRF assay
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 367.38, ALogP 2.54, HBA 6, HBD 2, PSA 113.39, QED 0.87
Compound (SMILES): CC(=O)Nc1ccccc1-c1cn2c3ccccc3c3cccc(c1=O)c32
InChIKey: JKKHRBRKPOQSQI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.39, ALogP 4.67, HBA 3, HBD 1, PSA 50.58, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1cc2cccc(Br)c2s1
InChIKey: LRYYPTVUWGMZQB-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Positive allosteric modulation of human (alpha4beta2)2beta2 nAChR expressed in HEK cells preincubated for 15 mins followed by dihydro-beta-erythroidine hydrobromide addition by fluorometric analysis
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 339.26, ALogP 3.15, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)n2)c1
InChIKey: FOHMSRQIKUEZRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.55, ALogP 3.47, HBA 8, HBD 4, PSA 146.81, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccccc1Oc1nc(Cl)ncc1[N+](=O)[O-]
InChIKey: LKETWIFNDGKEEB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.74, ALogP 2.2, HBA 7, HBD 1, PSA 124.32, QED 0.5
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VARYCWQBMXQGKD-SXVKIKQOSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 669.05, ALogP 10.5, HBA 3, HBD 2, PSA 52.57, QED 0.2
Compound (SMILES): O=C(O)c1nc(CNc2ncnc3ncc(Br)cc23)nc(O)c1O
InChIKey: LSHACNXGKQWPCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 393.16, ALogP 1.3, HBA 9, HBD 4, PSA 154.24, QED 0.51
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C
InChIKey: AKEGKJWULBRQSD-HWDGFJGFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 362.52, ALogP 4.65, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KGWCBORIZBPTEG-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(O)c(O)c12
InChIKey: RUVMFKVDJHUVCQ-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.53, ALogP 4.91, HBA 7, HBD 4, PSA 137.07, QED 0.24
Compound (SMILES): CC(=O)c1ccc(-c2occc2-c2ccc([N+](=O)[O-])c3cccnc23)cc1
InChIKey: GMCXZUVSZQTZLR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Uncompetitive inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 358.35, ALogP 5.27, HBA 5, HBD 0, PSA 86.24, QED 0.28
Compound (SMILES): CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VGXONZFELQXFLV-XGZCAYLGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 5.75, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCCOc3ccccc3)c3c(N)ncnc32)C1
InChIKey: CECJXAOQHVJMJU-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.49, ALogP 2.58, HBA 7, HBD 1, PSA 99.16, QED 0.39
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(F)c(Cl)c3)c2)nc1
InChIKey: NBTLIQRFOOKTGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 446.96, ALogP 5.19, HBA 4, HBD 3, PSA 66.05, QED 0.47
Compound (SMILES): CCn1ccc2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: SGUBKDOEQQYZCY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.92, ALogP 5.18, HBA 4, HBD 2, PSA 86.92, QED 0.55
Compound (SMILES): COCCOc1cccc(CC2CCN(CCc3cc4c(cc3Cl)OCCO4)CC2)c1Br
InChIKey: RLZLBPIJOPKVLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 524.88, ALogP 5.4, HBA 5, HBD 0, PSA 40.16, QED 0.41
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIKey: KWZRRTLGODZKDT-QFIPXVFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 508.58, ALogP 1.84, HBA 7, HBD 2, PSA 137.78, QED 0.19
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(C3CC3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OWLLIDBVVLAUQG-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.48, ALogP 1.47, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): O=C(N[C@H]1C(O)CCC[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIKey: NCVPZEFQCSVGJQ-AXUWQRLWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 > 249 nM (pChEMBL 6.604000091552734)
Descriptors: MW 431.5, ALogP 2.27, HBA 7, HBD 3, PSA 105.2, QED 0.45
Compound (SMILES): COc1ccccc1CN(C)CCCCCCN1C(=O)c2cc(OC)c(OC)cc2S1(=O)=O
InChIKey: KMICYYHQAJLNME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 476.6, ALogP 3.55, HBA 7, HBD 0, PSA 85.38, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCN2CCOCC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: USMIWWVKVKJROV-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.59, ALogP 4.78, HBA 9, HBD 2, PSA 119.12, QED 0.4
Compound (SMILES): CCOC(=O)c1c(N2CCN(c3ccccc3OC)CC2)c2ccccc2n(C)c1=O
InChIKey: GLCCSEPPFGROPO-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase
Measurement: Ki = 19820 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.5, ALogP 3.05, HBA 7, HBD 0, PSA 64.01, QED 0.59
Compound (SMILES): O=Cc1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: ONFJPDOWLGHONB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 360.38, ALogP 5.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: SZLUVXWEDWIQBZ-XYWHTSSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.56, ALogP 5.3, HBA 5, HBD 1, PSA 52.61, QED 0.55
Compound (SMILES): O=C(Nc1cccc(S(F)(F)(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: LUCLEQXEWHAEPM-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 435.46, ALogP 6.13, HBA 2, HBD 2, PSA 44.37, QED 0.56
Compound (SMILES): Cc1cccc(-c2nnc3sc(/C=C/c4ccco4)nn23)c1
InChIKey: YVNSCTSAAVKFAQ-BQYQJAHWSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) using oligonucleosome as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by liquid scintillation counting method
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 308.37, ALogP 3.92, HBA 6, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): CCNc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: PNFNCERWEAPHRS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.38, ALogP 5.42, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1Nc1ccccc1
InChIKey: IFOWNWQRJFGHIA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 250.65, ALogP 2.78, HBA 5, HBD 1, PSA 80.95, QED 0.51
Compound (SMILES): COC(=O)C1(NC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)CCCCC1
InChIKey: MCQIIRWTXAPGJA-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 548.58, ALogP 3.57, HBA 6, HBD 5, PSA 154.31, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc(-n2cc(Cn3ccc4nc(-c5ccccc5F)nc-4c3)nn2)cc1
InChIKey: CBJYMQJUASMHGW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase assessed as reduction in viral replication after 72 hrs by indirect immunofluorescence assay
Measurement: EC50 = 18.32 nM (pChEMBL 7.739999771118164)
Descriptors: MW 463.5, ALogP 3.19, HBA 8, HBD 1, PSA 107.59, QED 0.41
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: PUHPJWFPXFXVTR-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes-derived B cells assessed as reduction in anti-IgM antibody-stimulated B cell proliferation after 2 days alamar blue assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 530.61, ALogP 1.82, HBA 10, HBD 1, PSA 137.77, QED 0.48
Compound (SMILES): CC(=O)c1cn(C)c(=O)c2ccc(-c3ccccc3)cc12
InChIKey: XDGAOVMRTQVKSB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 277.32, ALogP 3.41, HBA 3, HBD 0, PSA 39.07, QED 0.67
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(F)cc2F)c1
InChIKey: WTMJZFIQFSYVHA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 301.25, ALogP 2.91, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): CCCCOc1c(OC)cc(C(=O)NCC2(N(C)C)CCOCC2)cc1OC
InChIKey: JQUVQWMHZSYCRQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT-2
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.51, ALogP 2.72, HBA 6, HBD 1, PSA 69.26, QED 0.62
Compound (SMILES): CNC(=O)c1ncc2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12
InChIKey: SMYWDSZXWMKRLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) (unknown origin) expressed in Escherichia coli Rosetta2 DE3 after 30 mins by fluorescence polarization assay
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 351.37, ALogP 2.75, HBA 6, HBD 2, PSA 105.93, QED 0.59
Compound (SMILES): CCc1cnc(N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)cc2)C3)nc1
InChIKey: UGRFWMIBRRUSLG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.61, ALogP 4.3, HBA 6, HBD 0, PSA 72.39, QED 0.57
Compound (SMILES): CC(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)Nc1ccc2c(c1)c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: WWXWDDWPYCEADJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 548.04, ALogP 4.5, HBA 7, HBD 2, PSA 125.99, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: XGPRWOCHJCOKPK-MPSWBVCDSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of nAChR epsilon (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 2520
Compound (SMILES): COc1ccc(C/C(=N\O)c2nc3ccc(Cl)cc3o2)cc1
InChIKey: VZWNCNFGOWGOEK-XMHGGMMESA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 316.74, ALogP 3.91, HBA 5, HBD 1, PSA 67.85, QED 0.45
Compound (SMILES): Cc1nn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c(CO)c1C(=O)NCCO
InChIKey: VJMRKWPMFQGIPI-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 489.52, ALogP 4.22, HBA 6, HBD 3, PSA 87.38, QED 0.36
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc(Br)c3)cnn12
InChIKey: HZBKFFYKUIDIKI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 357.17, ALogP 2.24, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2c1OCO2
InChIKey: XBKFAMWQQPQNSA-XLJNKUFUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.62, ALogP 5.73, HBA 6, HBD 1, PSA 74.95, QED 0.33
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)cc1
InChIKey: PIAFVDAOUDJNAS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 390.49, ALogP 6.48, HBA 1, HBD 2, PSA 44.89, QED 0.36
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2nc3ccccc3s2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: RPFPLGIAONJHOM-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.57, ALogP 4.48, HBA 5, HBD 2, PSA 94.88, QED 0.42
Compound (SMILES): O=C(NCC1CCN(c2nc3ccccc3o2)CC1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: AKIWPCVQIKPYHH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Uncompetitive inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.45, ALogP 3.64, HBA 8, HBD 2, PSA 134.63, QED 0.35
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: SPYJASIVXZJYAM-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.89, ALogP 3.36, HBA 5, HBD 2, PSA 113.01, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1)N1CCCC1
InChIKey: YTMSVJMFLMMVOP-LHHJGKSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 455.53, ALogP 5.91, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1F)C(=O)N1CCN(c2cccc([N+](=O)[O-])n2)CC1
InChIKey: FXSXVAKXKYNKNV-NRFANRHFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 526.57, ALogP 1.98, HBA 7, HBD 2, PSA 137.78, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1
InChIKey: ULFKHVBAISSIOJ-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 467.59, ALogP 3.09, HBA 5, HBD 2, PSA 116.13, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)cc(C(=O)O)n2)cc1
InChIKey: GDBQGUJOOUIMTF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.23, ALogP 4.88, HBA 3, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CC#N)c2)cc1
InChIKey: VWZVYFAWYBBEQY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 470.64, ALogP 4.97, HBA 5, HBD 0, PSA 79.63, QED 0.49
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1)c1ccc(F)cc1
InChIKey: ONASOVLQFNWIPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.38, ALogP 4.21, HBA 3, HBD 3, PSA 86.88, QED 0.5
Compound (SMILES): COc1c(NS(=O)(=O)c2ccc(Br)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: JGMRKHCBFGVDRY-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.33, ALogP 4.23, HBA 7, HBD 2, PSA 115.07, QED 0.39
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccc2[nH]ccc2c1
InChIKey: KAQAGGXQZOHZLL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 561.47, ALogP 7.13, HBA 4, HBD 3, PSA 100.01, QED 0.19
Compound (SMILES): Cc1c(-c2ccc(-c3cccnc3F)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: ZNRRXKKJOYTBRG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.36, ALogP 5.25, HBA 3, HBD 1, PSA 63.08, QED 0.5