lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1cccc(Br)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: LLRKMNOCVRAHTH-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 491.36, ALogP 5.43, HBA 4, HBD 0, PSA 40.8, QED 0.36
Compound (SMILES): C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: DHXTWICBRMULOC-KXELVBGISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 563.83, ALogP 1.61, HBA 11, HBD 6, PSA 209.38, QED 0.16
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: IVVOOUBTAXUXMJ-NSHDSACASA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1c(-c2ccc3[nH]ncc3c2)ccc2c3oc(CN)nc3c(=O)n(C3CC3)c12
InChIKey: JEPHRUBKXWKGFQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 385.43, ALogP 3.79, HBA 6, HBD 2, PSA 102.73, QED 0.49
Compound (SMILES): COc1cccc(C2CC(c3ccc(C)cc3)=NN2C(=O)Cn2c(=O)oc3ccccc32)c1OC
InChIKey: ADQNOUWIKWXCLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 471.51, ALogP 4.3, HBA 7, HBD 0, PSA 86.27, QED 0.42
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c3ccccc23)c1
InChIKey: FXOVKEUUTXBOJZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as reduction in forskolin-stimulated cAMP production incubated for 30 mins by luminescence assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 299.76, ALogP 3.75, HBA 2, HBD 0, PSA 36.17, QED 0.54
Compound (SMILES): CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
InChIKey: ASIWZTUQSVPCFO-WXFUMESZSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 481.5, ALogP 4.09, HBA 6, HBD 0, PSA 89.98, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)/C(=C3\Nc4ccccc4\C3=N/O)c3cc(F)ccc32)cc1
InChIKey: FQVHBVJJLKJWGG-DYGSTNMMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 444.42, ALogP 3.51, HBA 6, HBD 4, PSA 114.26, QED 0.21
Compound (SMILES): CN1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1
InChIKey: JFCQFCHQYIWEAN-WMZOPIPTSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.49, ALogP 2.27, HBA 7, HBD 2, PSA 113.25, QED 0.55
Compound (SMILES): CN1CCC(NC(=O)C2(NC(=O)Nc3ccc(Br)cc3)CCCC2)CC1
InChIKey: MIQICHPRLKMBRT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.36, ALogP 3.09, HBA 3, HBD 3, PSA 73.47, QED 0.7
Compound (SMILES): COc1cccc(N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: MNJJXYRHSSZOAZ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 480.59, ALogP 4.59, HBA 5, HBD 1, PSA 87.15, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NS(=O)(=O)c2cccc(OC)c2)c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)cc1
InChIKey: FJKDWINVPKYUEZ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 879, ALogP 4.34, HBA 13, HBD 2, PSA 204.02, QED 0.14
Compound (SMILES): CN1CC=C[C@H](O)C1
InChIKey: GLDHZKQYHDFALD-LURJTMIESA-N
Target: Choline trimethylamine-lyase (SINGLE PROTEIN), Desulfovibrio alaskensis
UniProt: Q30W70
Assay: Inhibition of Desulfovibrio desulfuricans (strain G20) CutC assessed as reduction in TMA by spectrophotometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 113.16, ALogP -0.15, HBA 2, HBD 1, PSA 23.47, QED 0.44
Compound (SMILES): Cl.OC[C@H]1CCCN1Cc1ccc(Oc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1
InChIKey: XVSAUKYUNWAUBV-VZYDHVRKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth at 30 degreeC measured after 24 to 48 hrs
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.47, ALogP 6.12, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(N)OC(c2ccccc2)=C(C(C)=O)C12C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: MOVYBQGYNJVBLO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate incubated for 45 mins by agarose gel electrophoresis method
Measurement: IC50 = 20140 nM (pChEMBL 4.699999809265137)
Descriptors: MW 553.59, ALogP 1.66, HBA 9, HBD 2, PSA 154.33, QED 0.51
Compound (SMILES): C[C@H](c1ccccc1)n1cncc1C(=O)N(C)c1ccc(F)cc1
InChIKey: YBSAMTMGGXFZPR-CQSZACIVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 323.37, ALogP 3.91, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): N#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1F
InChIKey: WQICYPQWAYIFTN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 322.3, ALogP 3.16, HBA 6, HBD 1, PSA 80.06, QED 0.78
Compound (SMILES): COc1ccc(-c2ccccc2)n2nc(C3CC3)nc12
InChIKey: WKTXWSHVPSGHJA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 265.32, ALogP 3.28, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3ccc(N)cc3)cc2c1
InChIKey: BCOQZELHYUDVIX-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.31, ALogP 2.94, HBA 4, HBD 2, PSA 85.33, QED 0.56
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(N)=O)C1=O)C(N)=O
InChIKey: WYQGOVJZTKVTRH-FFDSMLOTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 2033.53
Compound (SMILES): CS(=O)(=O)SCCCCCCCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: HMBZLDFPFQJBJT-CSKARUKUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincubated for 0.5 to 30 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 440.41, ALogP 4.87, HBA 5, HBD 1, PSA 74.68, QED 0.17
Compound (SMILES): O=C(N/N=C/c1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: STEXUOBWQLSVBF-XMHGGMMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 309.37, ALogP 1.95, HBA 4, HBD 1, PSA 60.83, QED 0.7
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)CC3)cc21
InChIKey: ZQNVQNCNDBUXTM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 571.57, ALogP 6.95, HBA 6, HBD 1, PSA 80.73, QED 0.23
Compound (SMILES): N[C@@H]1CCCN(c2cc(NCc3ccccc3)n3nccc3n2)C1
InChIKey: JLPNTVBGBGSUNS-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 322.42, ALogP 2.27, HBA 6, HBD 2, PSA 71.48, QED 0.77
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCC(=O)CC4)CC3=O)cc2n1
InChIKey: KZWUUUJTTWAQMI-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 573.72, ALogP 3.59, HBA 10, HBD 0, PSA 96.69, QED 0.35
Compound (SMILES): c1ccc(C2COC2)cc1
InChIKey: ROAGGVYFIYBKOY-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 134.18, ALogP 1.8, HBA 1, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): Cl.O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FKMVYPCBLWYNAV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Affinity Biochemical interaction (FLIPR assay) EUB0000274bCl P2RY14
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 475.51, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2c(F)cccn2c1=O
InChIKey: AXNKUCHUGAZVMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His-tagged human BTK expressed in baculovirus expression system using fluoresceinated peptide as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 536.56, ALogP 4.53, HBA 6, HBD 3, PSA 122.59, QED 0.31
Compound (SMILES): N#CC[C@@H](C1CCCC1)n1cc(-c2nc(Nc3ccc(C4CCNCC4)cc3)nc3[nH]ccc23)cn1
InChIKey: RGIJZWRVCBSGJV-VWLOTQADSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 by radiometric assay
Measurement: IC50 = 0.099 nM (pChEMBL 10)
Descriptors: MW 480.62, ALogP 5.68, HBA 7, HBD 3, PSA 107.24, QED 0.31
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1n[nH]c2ccc(-c3cnccn3)cc12
InChIKey: AFLYUGMSKMJLMF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.47, ALogP 3.87, HBA 5, HBD 2, PSA 86.8, QED 0.53
Compound (SMILES): c1ccc2cc(COc3nn(CCC4CCCCC4)c4ccccc34)ccc2c1
InChIKey: HMTJRQOQMWJCDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R transfected in HEK293EBNA cell membranes incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.52, ALogP 6.74, HBA 3, HBD 0, PSA 27.05, QED 0.37
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CC(N)C2)n1
InChIKey: WJFBMSKOWHZHEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 390.42, ALogP 2.78, HBA 7, HBD 1, PSA 82.09, QED 0.58
Compound (SMILES): COc1ccccc1-c1c(C(N)=O)[nH]c2cc(F)c(Cl)cc12
InChIKey: DYRXUUHYEJLONT-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 318.74, ALogP 3.73, HBA 2, HBD 2, PSA 68.11, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(OC(c5ccccc5)c5ccccc5)cc4)c23)c1
InChIKey: HNWMWIVFQFTJOX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 711.87, ALogP 9.08, HBA 7, HBD 3, PSA 98.41, QED 0.12
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1Cl
InChIKey: YGSIMJKEUKTDFX-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 432.84, ALogP 4.27, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIKey: QFMJLCVTQLDOAE-QMMMGPOBSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.36, ALogP 2.67, HBA 7, HBD 1, PSA 102.91, QED 0.64
Compound (SMILES): Cc1ccnc(Nc2cc(N3CCC[C@@H](N)C3)nc3ccnn23)c1
InChIKey: ALWCYQQMICBVDQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 323.4, ALogP 2.1, HBA 7, HBD 2, PSA 84.37, QED 0.77
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(N4CCOCC4)nc4ccccc34)CC1)O2
InChIKey: OUPHUVOKIDKTSX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 503.6, ALogP 3.66, HBA 8, HBD 0, PSA 89.79, QED 0.53
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCC(O)CN2CCCC2)c2cn[nH]c2n1
InChIKey: OBYYAVWJEDVZFK-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 379.46, ALogP 2.12, HBA 5, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)C(=O)c1cc2cnc(NC3CCCCC3)nc2n1C1CCCC1
InChIKey: UHBORPHOHNGQRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 355.49, ALogP 3.99, HBA 5, HBD 1, PSA 63.05, QED 0.9
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4cn[nH]c4)c3)cc21
InChIKey: WLLIZUNUHOJDCJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.43, ALogP 3.42, HBA 3, HBD 3, PSA 90.12, QED 0.66
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Oc3ccc(OC)cc3)cc2)[C@H]1NC(C)=O
InChIKey: IGSFGXHGMNWOOI-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.6, ALogP 4.44, HBA 6, HBD 3, PSA 106.12, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3c2cccc(OC)c2)cc1
InChIKey: BJYRJVLWHJOPIK-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.53, ALogP 3.68, HBA 6, HBD 1, PSA 96.38, QED 0.54
Compound (SMILES): CC1(C)NC(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)C1=O
InChIKey: PCAQKWWGLMNXTA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 304.24, ALogP 2.67, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Fc1ccc(-c2nc3c(N4CCNCC4)nccc3[nH]2)cc1F
InChIKey: DXWJZSHSMWBASB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 315.33, ALogP 2.31, HBA 4, HBD 2, PSA 56.84, QED 0.76
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2CCNCC2)cc1)c1ccccc1
InChIKey: ASRUDRRSDDQRHE-RXQWRGDBSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 413.56, ALogP 5.59, HBA 3, HBD 3, PSA 52.49, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)CCc3cc(O)cc(C)c3O2)cc1
InChIKey: QABPJGBAVRTIBH-HKHCYISZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 545.76, ALogP 8.29, HBA 4, HBD 2, PSA 67.79, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: LYZHYQOHOIZJCU-AOTOVXJYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 2849.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: TWAHDVABYRLRCL-SRTNMRKJSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 3196.87
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2c(c1)C(=C(C)C)C(=O)N2
InChIKey: QUICABMRXTUSBQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 437.32, ALogP 4, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(c1)/C(=C\c1ccc3[nH]ncc3c1)C(=O)N2
InChIKey: VIXKNQDBQCQHPJ-XDHOZWIPSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 417.47, ALogP 2.72, HBA 5, HBD 3, PSA 99.35, QED 0.55
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(N)=O)cc3CN(C)C3CCCCC3)c(=O)[nH]c12
InChIKey: KZLIXQLUWDBFGB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 479.56, ALogP 3.82, HBA 5, HBD 4, PSA 120.32, QED 0.41
Compound (SMILES): C/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(-c2ccco2)cc1)CCC(=O)O
InChIKey: QRRFNECOYNWYLD-HMMYKYKNSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.54, ALogP 6.36, HBA 5, HBD 1, PSA 77.49, QED 0.28
Compound (SMILES): O=C1NCc2c(-c3cc(F)cc4[nH]ncc34)c[nH]c21
InChIKey: HAQWDJLVWPNOMF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to folded P-loop conformation of wild type N-terminal NH-tagged and avi-tagged dephosphorylated human c-MET (956 to 1390 residues) expressed in Sf21 cells by SPR analysis
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.24, ALogP 1.94, HBA 2, HBD 3, PSA 73.57, QED 0.62
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OCC)cc2)cc1OC
InChIKey: BLZOLNICDHPQGI-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 290.32, ALogP 2.46, HBA 6, HBD 0, PSA 62.58, QED 0.76
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCCCN2CCCC2)ccn1
InChIKey: XYYQSTQGPYHBSQ-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 323.44, ALogP 3.27, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(Oc1nc(SCCc2ccccc2)nc2[nH]ncc12)c1cc2ccccc2o1
InChIKey: BFIRIBOIPMQWKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H1 as substrate in presence of [gamma33P]ATP
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 416.46, ALogP 4.65, HBA 7, HBD 1, PSA 93.9, QED 0.24
Compound (SMILES): O=c1ccc(-c2n[nH]c3ncc(Br)cc23)cn1Cc1ccccc1
InChIKey: IXQFWQXAZJXVSH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 381.23, ALogP 3.6, HBA 4, HBD 1, PSA 63.57, QED 0.59
Compound (SMILES): CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CN)C1=O
InChIKey: OYZSBZSOEVDVQW-BUXPKPHFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R by alphascreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 949.13, ALogP -1.19, HBA 10, HBD 9, PSA 294.35, QED 0.06
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cccc([N+](=O)[O-])c1Cl
InChIKey: YSFNMIUPKATENT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 615.45, ALogP 6.08, HBA 9, HBD 2, PSA 131.75, QED 0.12
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4ccc(C5CC5)nn4)C3)c(N)c12
InChIKey: YYEACDLFCFHRFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.91, ALogP 2.52, HBA 8, HBD 2, PSA 109.92, QED 0.67
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cccc3cnccc13)CC2
InChIKey: ZIBLYBSKDPNWOH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.89, ALogP 4.06, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1c2ccccc2NC(=O)c2ccccc21
InChIKey: OUEFWJNTBBMWOX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from TSPO A147T mutant (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 159.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.44, ALogP 4.05, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(-c3ccccc3)c2)CC1
InChIKey: JFDASADTBFBMEF-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.54, ALogP 3.42, HBA 4, HBD 2, PSA 99.06, QED 0.55
Compound (SMILES): COc1ccc(-n2c(Nc3ccc(OC(C)C)c(F)c3)nc(=O)n(C(C)C)c2=O)cc1
InChIKey: GFUZRYXWDRWCOJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 428.46, ALogP 3.65, HBA 8, HBD 1, PSA 87.38, QED 0.62
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CNCC2
InChIKey: ZTQDHDMZXGLFHJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.01, ALogP 4.45, HBA 8, HBD 3, PSA 105.24, QED 0.45
Compound (SMILES): CC/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc(Br)c1
InChIKey: YHHPPPUAURYNPH-CJLVFECKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 420.76, ALogP 6.45, HBA 4, HBD 1, PSA 37.28, QED 0.38
Compound (SMILES): C#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(I)cc3)CC2C(=O)NO)cc1
InChIKey: XZLJUVURKKXRKS-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 539.35, ALogP 1.29, HBA 5, HBD 2, PSA 107.02, QED 0.26
Compound (SMILES): CC(C)n1nc2c(c1-c1ccc(C#N)cc1)CCNCC2
InChIKey: DYBWPBGEFFIVCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-ketanserin from human 5-HT2C receptor by competitive radioligand binding assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 280.38, ALogP 2.69, HBA 4, HBD 1, PSA 53.64, QED 0.92
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIKey: MROYQSNDBHFVIZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human SP-FLAG-tagged H3R expressed in HEK293T cells measured after 60 to 120 mins by liquid scintillation counting analysis
Measurement: Ki = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 398.51, ALogP 4.21, HBA 5, HBD 0, PSA 52.39, QED 0.56
Compound (SMILES): NC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIKey: LMSVUVDUKNLKGS-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.42, ALogP 1.98, HBA 4, HBD 2, PSA 108.73, QED 0.68
Compound (SMILES): CC(C)(O)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: LEJCPQUNZRIXOZ-GPCCPHFNSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1 by TOGA assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 345.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: YIKBQGZCBHTGCE-BZBACTHISA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [Glp65, Nle75, Tyr77][125I]-apelin13 from human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting based radioligand binding assay
Measurement: Ki = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1706.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
InChIKey: QCSRTWFHOAHPPR-MGQPXDLZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1092.36
Compound (SMILES): O=C(O)c1csc2cc(N3CCC(F)(COCc4c(-c5cccc(OC(F)(F)F)c5)noc4C4CC4)CC3)ccc12
InChIKey: LHPJTXKIQGXTMS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 590.6, ALogP 7.56, HBA 7, HBD 1, PSA 85.03, QED 0.2
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccccc4F)cc3)ccc2c1.[Br-]
InChIKey: YJQXXZXCPKHYDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.49, ALogP 4.3, HBA 2, HBD 1, PSA 42.21, QED 0.46
Compound (SMILES): CC(=O)N[C@H]1C/C=C/C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: LEBFCHSENLDXJX-NXKUQOHCSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 871.83, ALogP -5.61, HBA 13, HBD 12, PSA 399.23, QED 0.09
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIKey: NZVFNFWVRSOYCM-IMKBVMFZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 709.84, ALogP 5.48, HBA 7, HBD 5, PSA 175.56, QED 0.07
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccccc3)ccc12
InChIKey: QXUCCPZPSBZBCN-JXMROGBWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.33, ALogP 3.75, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): CC(=O)Nc1nc2ccc(O)cc2s1
InChIKey: IIRAQYOKWILALQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 208.24, ALogP 1.96, HBA 4, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(OCCN3CCCC3)nc2)cn1
InChIKey: GIHJYTJDXMDKNU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 435.49, ALogP 2.49, HBA 7, HBD 3, PSA 125.13, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: GAYODHJRICJVAX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 4883 nM (pChEMBL 5.309999942779541)
Descriptors: MW 315.33, ALogP 4.81, HBA 3, HBD 1, PSA 71.82, QED 0.44
Compound (SMILES): CC(C)CN(C[C@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: BNNFJZLGVGPNGQ-PMACEKPBSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luciferase reporter plasmid and VP16-TNFalpha(1-76)-NTF incubated for 24 hrs by luciferase reporter gene assay based luminescence assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 445.41, ALogP 3.57, HBA 4, HBD 2, PSA 83.63, QED 0.62
Compound (SMILES): CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1.Cl
InChIKey: YJZGDOPAALDWAT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.4, ALogP 1.83, HBA 5, HBD 0, PSA 50.6, QED 0.73
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: DYFLSCLFNKJKOS-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 348.76, ALogP 2.17, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4ccccc4OC(F)(F)F)n2CCO3)ccn1
InChIKey: NJQURMFJVYUYIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsomes CYP2C9 using diclofenac as substrate by MUX-MS/MS analysis
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 454.41, ALogP 5.4, HBA 7, HBD 0, PSA 71.29, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4ccccc4-c4ccccc4)c3n2)cn1
InChIKey: QSBNKGGRYOLZND-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Affinity On-target Cellular interaction (MTT assay (cellular toxicity in MCF-7, MCF-10a and MDA-MB-231 cells, 24h)) EUB0000009b CLK1
Measurement: EC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 351.41, ALogP 5.56, HBA 4, HBD 0, PSA 43.85, QED 0.43
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3cncnc23)[C@@H](C)C1
InChIKey: CXFXHINDMYFEOS-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 3.53, HBA 5, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: QLAQYGVZDZQYHB-MSWSZPDXSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 2206.59
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(Cl)s1)c(O)c2O
InChIKey: FYPYYQQZRZZMIH-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 435.87, ALogP 3.39, HBA 7, HBD 3, PSA 120.77, QED 0.42
Compound (SMILES): O=c1cc(CCCc2ccc(C(F)(F)F)cc2)oc2cccc(O)c12
InChIKey: PAUWUTCKAVTEOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.32, ALogP 4.69, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CN1CCN(c2ncnc3ccc(OCc4cn(-c5cccc([N+](=O)[O-])c5)nn4)cc23)CC1
InChIKey: PJQUWAIGJFVMGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain using acetylthiocholine iodide as substrate by Ellman's UV-vis spectrophotometric method
Measurement: IC50 = 15790 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.47, ALogP 2.45, HBA 10, HBD 0, PSA 115.34, QED 0.33
Compound (SMILES): CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIKey: SXMJXUWHJDKFFJ-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 355.44, ALogP 1.35, HBA 6, HBD 1, PSA 70.59, QED 0.84
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NCc3noc(=O)[nH]3)cc2Cl)n[nH]c1=O
InChIKey: PKZQKRHFNDZRHB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 412.23, ALogP 3.28, HBA 7, HBD 3, PSA 125.9, QED 0.57
Compound (SMILES): COC(=O)[C@H](C)NP(=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIKey: DZZKNRBNLOBURN-JVMCCQDESA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as increase in CD69/CD25 level incubated for overnight by flow cytometric analysis
Measurement: EC50 = 0.617 nM (pChEMBL 9.210000038146973)
Descriptors: MW 341.34, ALogP 2.74, HBA 5, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)c2cc(Cl)c(C3CCC3)nc2N2CCCC(F)(F)CC2)ccn1
InChIKey: FHDVCWFHFVMUHZ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 499.97, ALogP 3.92, HBA 6, HBD 2, PSA 118.28, QED 0.64