lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccsc1C(NC(=O)c1ccccc1)c1cc(Cl)c2cccnc2c1O
InChIKey: YNQCLJVWTGPRRD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) preincubated for 15 mins followed by histone substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.91, ALogP 5.48, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): NNC(=O)Cc1nnn[nH]1
InChIKey: TWKUAKLZOIABHJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human C-terminal FLAG-tagged KDM6B (1043 residues) expressed in baculovirus infected sf9 cells using H3K27me3 (21 to 44 residues) substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 142.12, ALogP -2.27, HBA 5, HBD 3, PSA 109.58, QED 0.24
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+](Cc3ccc(F)cc3)cc2)cc1.[I-]
InChIKey: FGWRXWLVTSXYQR-UHFFFAOYSA-M
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A in human MIAPaCa2 cells assessed as increase in H3K9me3 level after 48 hrs by Hoechst 33258 staining based immunofluorescence assay
Measurement: EC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.43, ALogP 4.4, HBA 1, HBD 0, PSA 7.12, QED 0.63
Compound (SMILES): CCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.[I-]
InChIKey: FDZFSRUEUQDPOK-UHFFFAOYSA-M
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A in human MIAPaCa2 cells assessed as increase in H3K9me3 level after 48 hrs by Hoechst 33258 staining based immunofluorescence assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 309.48, ALogP 4.79, HBA 1, HBD 0, PSA 7.12, QED 0.5
Compound (SMILES): Cc1ccc(N2N=C(C(=O)c3ccccc3)SC23SCC(=O)N3c2ccccc2)cc1
InChIKey: FKGOBFPQRRZPLE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A in human MIA PaCa-2 cells assessed as induction of H3K9me3 measured by immunofluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 445.57, ALogP 5.14, HBA 6, HBD 0, PSA 52.98, QED 0.52
Compound (SMILES): O=c1[nH]ccc(NC2CCOCC2)c1-c1nc2ccccc2[nH]1
InChIKey: HBRHDDZHTWVOFL-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 22150 nM (pChEMBL 4.659999847412109)
Descriptors: MW 310.36, ALogP 2.51, HBA 4, HBD 3, PSA 82.8, QED 0.69
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: JLWGOAGEDWMEBT-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human PBMC cells assessed as inhibition of IL-6-induced MCP1 secretion
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 323.4, ALogP 2.6, HBA 4, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1-c1ccc(Cl)cc1
InChIKey: OSWHSXTWGWGULU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human monocyte assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated with enzyme for 15 mins followed by Ca2+ ionophore-A23187 and measured after 10 mins by HPLC analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.89, ALogP 6.49, HBA 5, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): C[Si](C)(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: JZXRTEHVZGXFDD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at human FXR transfected in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.47
Compound (SMILES): COC(=O)C1CCc2[nH]c(-c3c(N[C@H]4CC[C@@H](N)CC4)cc[nH]c3=O)nc2C1
InChIKey: RVCXRGXRWJRHPL-YHWZYXNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.47, ALogP 1.72, HBA 6, HBD 4, PSA 125.89, QED 0.59
Compound (SMILES): C[C@H](c1ccccc1)N1CCC[C@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VROYSACMKZBUDU-CRAIPNDOSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human KDM4C preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 367.45, ALogP 2.87, HBA 4, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): C[C@H](c1ccccc1)N1CCC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VROYSACMKZBUDU-QAPCUYQASA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human KDM4C preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 367.45, ALogP 2.87, HBA 4, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): C[C@H](c1ccccc1)N1CC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: PBHPFRYXXULYJJ-PBHICJAKSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human KDM4C preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 353.42, ALogP 2.48, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): CCN1CCC(CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VXOXBJAXVLZQSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human KDM5B preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 277.32, ALogP 0.74, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): Cc1cn2c(n1)CCN(Cc1cc(C(=O)O)ccn1)CC2
InChIKey: WFMDBDXXUSMLTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human KDM5B preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 286.33, ALogP 1.34, HBA 5, HBD 1, PSA 71.25, QED 0.92
Compound (SMILES): COc1ccc([C@@H](C)N2CCC[C@@H](CNCc3cc(C(=O)O)ccn3)C2=O)cc1
InChIKey: KGAMEANJVMHURT-QAPCUYQASA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human KDM5B preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 397.48, ALogP 2.88, HBA 5, HBD 2, PSA 91.76, QED 0.71
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: LGOXKBJUNDKRRI-NAIDRFLWSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to N-terminal His6-tagged human CBX7 (8 to 62) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 1486.49
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1
InChIKey: OTOUCEKJIQXXLM-DYLHXGEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation thrombin assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 12610 nM (pChEMBL 4.89900016784668)
Descriptors: MW 469.59, ALogP 4.5, HBA 5, HBD 4, PSA 116.92, QED 0.32
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)c2)cc1
InChIKey: YAJFVXIHHOXQOV-MYIHVTGJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation thrombin assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 12610 nM (pChEMBL 4.89900016784668)
Descriptors: MW 486.62, ALogP 5.09, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(C(C)=O)CC2)c(C(F)(F)F)c1
InChIKey: ZGSZKDYWZISGLU-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) after 1 hr by ADP-Glo luminescent assay
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 598.63, ALogP 6.84, HBA 6, HBD 2, PSA 90.46, QED 0.23
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: GZOSMCIZMLWJML-MOZXWMAFSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 in human H295R cells using deoxycorticosterone as substrate incubated for 48 hrs by LC-MS method
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CNc1ncc(-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)c(CC2CC2)n1
InChIKey: NRAHNTZNUUEGAH-HDJSIYSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 354.46, ALogP 2.64, HBA 7, HBD 3, PSA 95.85, QED 0.73
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: AZNDMXQBVCPJIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 333.4, ALogP 3.07, HBA 7, HBD 2, PSA 88.51, QED 0.72
Compound (SMILES): Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: XXSDLQLNIVFIJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) by membrane capture assay
Measurement: EC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.37, ALogP 2.61, HBA 7, HBD 2, PSA 102.5, QED 0.74
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: DWKPGVACBGLMCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 1 hr followed by EGF stimulation for 8 mins by electrochemiluminescent immunoassay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.51, ALogP 3.13, HBA 6, HBD 3, PSA 89.7, QED 0.55
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: DBUAWIKRKBNZMC-MQEJUTFJSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to N-terminal His6-tagged human CBX7 (8 to 62) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1500.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: PEVAWROSZSGFCN-CKTDPEFMSA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Binding affinity to N-terminal His6-tagged human CBX8 (8 to 61 residues) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1514.54
Compound (SMILES): CC1CN(c2cccc(C(=N)N)c2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: YRDJOOUTTZXUCV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 405.55, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): CC1CN(c2ccc(C(=N)N)cc2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: OOHQSFLVZSYOOH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 405.55, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): CC1CN(Cc2cccc(C(=N)N)c2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: XFCBYZFSKKFRQH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 419.57, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): CC1CN(Cc2ccc(C(=N)N)cc2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: TZABBIBQCFRLLV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 419.57, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: HGBLIBDRBSWLRN-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 419.57, ALogP 3.76, HBA 3, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): CC1CN(CCC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: QGQKKJOSTCJRNL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.6, ALogP 4.15, HBA 3, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): N=C(N)c1cccc(N2CC(O)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: HINXTEQWTTZJOH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 421.55, ALogP 2.49, HBA 4, HBD 3, PSA 96.89, QED 0.49
Compound (SMILES): N=C(N)c1cccc(N2CC(CO)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: YNTWFQFGHYXDEM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 435.57, ALogP 2.73, HBA 4, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): COC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: UBWQXMNONAOJFA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 435.57, ALogP 3.14, HBA 4, HBD 2, PSA 85.89, QED 0.52
Compound (SMILES): COCC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: QYGNVWAMIWRSDZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.6, ALogP 3.39, HBA 4, HBD 2, PSA 85.89, QED 0.48
Compound (SMILES): N=C(N)c1cccc(N2CC(OCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: MEELSFYQUGSNNK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 511.67, ALogP 4.71, HBA 4, HBD 2, PSA 85.89, QED 0.32
Compound (SMILES): N=C(N)c1cccc(N2CC(COCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: SNXRYLUCKVDDCE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 525.7, ALogP 4.96, HBA 4, HBD 2, PSA 85.89, QED 0.29
Compound (SMILES): N=C(N)c1cccc(N2CC(CNC(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: UZPVFQUJTASIAP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 538.7, ALogP 4.17, HBA 4, HBD 3, PSA 105.76, QED 0.28
Compound (SMILES): Cc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC(F)F)cc3)cnc12
InChIKey: WEUURVDRAOHVLV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Antagonist activity at human TRPV3 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of 2-ABP-induced Ca2+ influx preincubated for 1 min followed by 2-ABP addition measured for 1 min by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.39, ALogP 2.67, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FGGZIVIPIWHKIJ-CHWFTXMASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 7.0 after 30 mins by fluorometric analysis
Measurement: IC50 = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 311.29, ALogP -1.4, HBA 7, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1cccc2ccccc12)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUELGMWFLAHUGK-APIJFGDWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 7.0 after 30 mins by fluorometric analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 361.35, ALogP -0.25, HBA 7, HBD 6, PSA 143.64, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KFMZXDZCZHDDFR-WCXIOVBPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 7.0 after 30 mins by fluorometric analysis
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.39, ALogP 0.39, HBA 8, HBD 6, PSA 152.87, QED 0.31
Compound (SMILES): O=C(Nc1c(F)cccc1F)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DLJKVBGOHTYHDX-CZULRBLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 7.0 after 30 mins by fluorometric analysis
Measurement: IC50 = 21870 nM (pChEMBL 4.659999847412109)
Descriptors: MW 347.27, ALogP -1.13, HBA 7, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1c(Cl)cccc1C(F)(F)F)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DDYYAIXYMMMODK-CZULRBLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 7.0 after 30 mins by fluorometric analysis
Measurement: IC50 = 23510 nM (pChEMBL 4.630000114440918)
Descriptors: MW 413.74, ALogP 0.27, HBA 7, HBD 6, PSA 143.64, QED 0.31
Compound (SMILES): CSc1ccc(NC(=O)O/N=C2\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IRODMACJWGZOBN-WISYIIOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 7.0 after 30 mins by fluorometric analysis
Measurement: IC50 = 17190 nM (pChEMBL 4.760000228881836)
Descriptors: MW 357.39, ALogP -0.68, HBA 8, HBD 6, PSA 143.64, QED 0.24
Compound (SMILES): O=C(Nc1cccs1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DJAWHSSDORASHP-BUJSFMDZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 7.0 after 30 mins by fluorometric analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 317.32, ALogP -1.34, HBA 8, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1ccc2nsnc2c1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NMAZAEKGKSSISU-CHWFTXMASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 7.0 after 30 mins by fluorometric analysis
Measurement: IC50 = 12460 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.36, ALogP -1.4, HBA 10, HBD 6, PSA 169.42, QED 0.28
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BPSIBCQCYOFOSR-IYVGHDLJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 7.0 after 30 mins by fluorometric analysis
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 369.42, ALogP -0.96, HBA 7, HBD 6, PSA 143.64, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NCTRTDKHHIZSSE-OOJXKGFFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 7.0 after 30 mins by fluorometric analysis
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 291.3, ALogP -2.13, HBA 7, HBD 6, PSA 143.64, QED 0.25
Compound (SMILES): CCCCCCCCCCCCNC(=O)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MVLYQBOMBXUKDT-WCXIOVBPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 7.0 after 30 mins by fluorometric analysis
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 403.52, ALogP 0.99, HBA 7, HBD 6, PSA 143.64, QED 0.15
Compound (SMILES): CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O
InChIKey: LCSLEHAEHBSCSA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromo domain 1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 208.26, ALogP 1.45, HBA 2, HBD 2, PSA 61.96, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1
InChIKey: BKKPIQPFRAPEAY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.51, ALogP 2.48, HBA 8, HBD 0, PSA 90.16, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)c1
InChIKey: HAJRCWPFNCVVCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.55, ALogP 4.37, HBA 7, HBD 3, PSA 98.41, QED 0.35
Compound (SMILES): C#CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C
InChIKey: AZLXGJFHSLQCPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR kinase domain (696 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.81, ALogP 4.3, HBA 5, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1
InChIKey: ODMXWZROLKITMS-RISCZKNCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR deletion/T790M mutant autophosphorylation in human PC9-DRH cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.88, ALogP 2.13, HBA 8, HBD 2, PSA 110.19, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCN/C(N)=N/C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VVCBCZFMTTTXBR-FSFNVMBRSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from human NTSR1 transfected in CHO cells co-expressing Galpha16-mtAEQ after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 931.15, ALogP -1.23, HBA 11, HBD 14, PSA 387.69, QED 0.03
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WTDUWQNEJCZMGU-QBPHBUSHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from human NTSR1 transfected in CHO cells co-expressing Galpha16-mtAEQ after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 987.22, ALogP -0.67, HBA 11, HBD 14, PSA 390.77, QED 0.03
Compound (SMILES): N[C@@H](Cc1c(O)noc1-c1nnn(Cc2ccncc2)n1)C(=O)O
InChIKey: BOAFSTDNNFYOKT-VIFPVBQESA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]KA from recombinant rat GluK2(V,C,R) receptor expressed in sf9 insect cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 331.29, ALogP -0.57, HBA 10, HBD 3, PSA 166.07, QED 0.53
Compound (SMILES): NCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
InChIKey: RVAKWTBISFVYTO-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]KA from recombinant rat GluK2(V,C,R) receptor expressed in sf9 insect cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 359.35, ALogP -0.5, HBA 10, HBD 4, PSA 179.2, QED 0.43
Compound (SMILES): CNCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
InChIKey: YWCWJJAEVUVZKZ-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]KA from recombinant rat GluK3 receptor expressed in sf9 insect cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 373.37, ALogP -0.24, HBA 10, HBD 4, PSA 165.21, QED 0.41
Compound (SMILES): CCNCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
InChIKey: QRYQXJHGHVRNDY-ZDUSSCGKSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]KA from recombinant rat GluK3 receptor expressed in sf9 insect cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 387.4, ALogP 0.15, HBA 10, HBD 4, PSA 165.21, QED 0.4
Compound (SMILES): CC(C)NCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
InChIKey: KTPPVZLNOSGWIY-AWEZNQCLSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]KA from recombinant rat GluK3 receptor expressed in sf9 insect cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 401.43, ALogP 0.53, HBA 10, HBD 4, PSA 165.21, QED 0.4
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL
Measurement: IC50 = 0.159 nM (pChEMBL 9.800000190734863)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): O=C1[C@@H](c2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-VXKWHMMOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): O=c1c2cccnc2ncn1Cc1noc(CCc2ccc(Cl)cc2)n1
InChIKey: FWYRYRIWMHHWCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.8, ALogP 2.66, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIKey: SAMJQPAXJHTPPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.8, ALogP 2.66, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21
InChIKey: AWJBWNUUODWOKQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.8, ALogP 2, HBA 8, HBD 0, PSA 91.63, QED 0.53
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CC(O)c2ccc(Cl)cc2)no1
InChIKey: PIMAYQFCABRHBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 383.8, ALogP 2.15, HBA 8, HBD 1, PSA 106.93, QED 0.56
Compound (SMILES): C/C(=C\c1nc(Cn2cnc3ncccc3c2=O)no1)c1ccc(Cl)cc1
InChIKey: IWTIXSBYEURJEK-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced 45Ca2+ uptake preincubated for 1 min followed by AITC addition measured after 12 mins
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 379.81, ALogP 3.44, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): C/C(=C\c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1
InChIKey: ILSIWKXOFBZDGE-YRNVUSSQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 382.81, ALogP 2.78, HBA 8, HBD 0, PSA 91.63, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: BETBNWGUKZUUAX-OTVXOJSOSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PRKACA (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 349.44, ALogP 3.04, HBA 6, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UYHKCQAFCWYUAF-DSKINZAPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): CC1(C)CC[C@@H](COc2cccc(-c3cn([C@H]4C[C@@H](CN5CCC5)C4)c4ncnc(N)c34)c2)O1
InChIKey: BCTIPSBBPQBXAG-DWLFOUALSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.61, ALogP 4.67, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: LYOCYPVMXHFJAK-YFHMBBFDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PRKCQ (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.43, HBA 7, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: KJDKBIYPTUYYHT-ZCNNSNEGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PRKCQ (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-ZVDOUQERSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN1 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: NYAFQWXPHNYXPC-VKAVYKQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 315.35, ALogP 1.43, HBA 4, HBD 1, PSA 92.83, QED 0.91
Compound (SMILES): N#Cc1cnn2c(=O)c3c([nH]c12)CCCC3
InChIKey: XTTNXYOVGZYVFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/1 uM 2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 214.23, ALogP 0.77, HBA 4, HBD 1, PSA 73.95, QED 0.7
Compound (SMILES): CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: KRXWJZIHQRIGSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant full length FLAG-tagged KDM5A (unknown origin) expressed in sf9 cells using biotin-H3K4me3 (1 to 21 residues as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by mass spetcrometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.39, ALogP 2.64, HBA 6, HBD 1, PSA 91.77, QED 0.78
Compound (SMILES): CCN(CC)CCCCNCc1cc(C=O)ccn1
InChIKey: NHIASYVLWXWKDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 263.38, ALogP 2.11, HBA 4, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1
InChIKey: NEJVXTLMGJPXNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 389.42, ALogP 0.76, HBA 5, HBD 2, PSA 77.57, QED 0.62
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: RGGMVQDDHDCRDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of recombinant KDM3B (842 to 1761 residues) (unknown origin) expressed in baculovirus infected sf9 cells using biotin-H3K9me as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 0.28, HBA 5, HBD 2, PSA 85.77, QED 0.68
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)OC)ccn1
InChIKey: GJWPNPLANZERGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in human U2OS cells assessed as reduction in demethylation of H3K4me3 after 20 hrs by Hoechst 33342 staining based immunofluorescence assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 0.37, HBA 6, HBD 1, PSA 74.77, QED 0.66
Compound (SMILES): CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
InChIKey: WCILOMUUNVPIKQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin ) by Alphascreen assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 336.44, ALogP 0.76, HBA 6, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-FCHUYYIVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Time dependant inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system assessed as inhibitory constant using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C=C1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: RGKMKULXFZOUPF-XRGYSQAUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP-1B expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 468.72, ALogP 7.53, HBA 3, HBD 0, PSA 43.37, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: MHXXAZLCVMJKPJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.51, ALogP 4.97, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: FZIZRJKMCCBMMF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.53, ALogP 4.98, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1C(=O)NCCCF)c1ccc(Cl)cc1
InChIKey: PLURIBOHSAYLHF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.9, ALogP 4.29, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1
InChIKey: IOMMMLWIABWRKL-WUTDNEBXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 495.03, ALogP 4.32, HBA 6, HBD 1, PSA 83.36, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
InChIKey: FDMQDKQUTRLUBU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 3810.8 nM (pChEMBL 5.420000076293945)
Descriptors: MW 486.6, ALogP 5.1, HBA 8, HBD 2, PSA 82.62, QED 0.35
Compound (SMILES): CCCCCCCCOC(=O)c1ccc(O)c2ncccc12
InChIKey: YKHNNZLMYRHIDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) after 24 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 4.46, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): Cc1ccsc1C(NC(=O)c1ccccc1)c1cc(Cl)c2cccnc2c1O
InChIKey: YNQCLJVWTGPRRD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 15 mins followed by histone substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 408.91, ALogP 5.48, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): NNC(=O)Cc1nnn[nH]1
InChIKey: TWKUAKLZOIABHJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Competitive inhibition of human KDM4A (1 to 359 residues) expressed in competent Escherichia coli BL21-CodonPlus-RIL cells using 2-oxoglutarate as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by TR-FRET assay
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 142.12, ALogP -2.27, HBA 5, HBD 3, PSA 109.58, QED 0.24
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+](Cc3ccc(F)cc3)cc2)cc1.[I-]
InChIKey: FGWRXWLVTSXYQR-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of His6-tagged recombinant human KDM4A (1 to 359 residues) measured by fluorescence polarization based competitive binding assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 333.43, ALogP 4.4, HBA 1, HBD 0, PSA 7.12, QED 0.63
Compound (SMILES): Cc1ccc(N2N=C(C(=O)c3ccccc3)SC23SCC(=O)N3c2ccccc2)cc1
InChIKey: FKGOBFPQRRZPLE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Competitive inhibition of recombinant His6-tagged KDM2A (1 to 517 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylstat as substrate preincubated for 30 mins followed by substrate addition measured after 4 hrs by fluorescence polarization assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 445.57, ALogP 5.14, HBA 6, HBD 0, PSA 52.98, QED 0.52
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: JLWGOAGEDWMEBT-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human CD34+ cells assessed as inhibition of EPO-mediated cell proliferation
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 323.4, ALogP 2.6, HBA 4, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): C[Si](C)(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: JZXRTEHVZGXFDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.47
Compound (SMILES): COC(=O)C1CCc2[nH]c(-c3c(N[C@H]4CC[C@@H](N)CC4)cc[nH]c3=O)nc2C1
InChIKey: RVCXRGXRWJRHPL-YHWZYXNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.47, ALogP 1.72, HBA 6, HBD 4, PSA 125.89, QED 0.59
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: LGOXKBJUNDKRRI-NAIDRFLWSA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Binding affinity to N-terminal His6-tagged human CBX8 (8 to 61 residues) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1486.49
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1
InChIKey: OTOUCEKJIQXXLM-DYLHXGEVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 469.59, ALogP 4.5, HBA 5, HBD 4, PSA 116.92, QED 0.32
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)c2)cc1
InChIKey: YAJFVXIHHOXQOV-MYIHVTGJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 486.62, ALogP 5.09, HBA 5, HBD 3, PSA 106.34, QED 0.41