lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1c(CN2CC[C@@H](S(C)(=O)=O)C2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: QRCYLXLFEDYBSA-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 458.51, ALogP 2.54, HBA 7, HBD 0, PSA 85.68, QED 0.55
Compound (SMILES): COC(=O)c1c(CN2CC[C@H](S(C)(=O)=O)C2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: QRCYLXLFEDYBSA-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 458.51, ALogP 2.54, HBA 7, HBD 0, PSA 85.68, QED 0.55
Compound (SMILES): COC(=O)c1c(CN2CCC(S(C)(=O)=O)CC2)c(=O)c2ccc(C)nc2n1-c1ccccc1
InChIKey: FOAAMZPWLWPKOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 469.56, ALogP 2.49, HBA 8, HBD 0, PSA 98.57, QED 0.53
Compound (SMILES): COC(=O)c1c(CN2CCC(S(C)(=O)=O)CC2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIKey: XPGNOOQOOVLBMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 523.53, ALogP 3.2, HBA 8, HBD 0, PSA 98.57, QED 0.47
Compound (SMILES): CCn1c(=O)c2ccccc2n(-c2ccccc2)c1=O
InChIKey: KUEBNKDZYUCHEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 266.3, ALogP 2.17, HBA 4, HBD 0, PSA 44, QED 0.71
Compound (SMILES): O=c1c2ccccc2n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: GNAKZVQSCPKLQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 328.37, ALogP 3.2, HBA 4, HBD 0, PSA 44, QED 0.58
Compound (SMILES): O=c1c2ccc(Cl)cc2n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: CCFFGSPBTHQDMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 362.82, ALogP 3.85, HBA 4, HBD 0, PSA 44, QED 0.56
Compound (SMILES): COC(=O)c1c(Cc2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: PSHKZCQQNWMMBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 403.87, ALogP 5.02, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIKey: QHGCJZAERWMAPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.97, ALogP 3.93, HBA 6, HBD 1, PSA 94.47, QED 0.41
Compound (SMILES): CCNC(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIKey: CBSFDSPVUSGETR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 474.94, ALogP 4.77, HBA 5, HBD 1, PSA 77.4, QED 0.41
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCNCC3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: STJJPAKEFZQZGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 552.05, ALogP 3.62, HBA 7, HBD 1, PSA 97.71, QED 0.37
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCNCC3)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: RXFQQWFTSGTXMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 535.6, ALogP 3.1, HBA 7, HBD 1, PSA 97.71, QED 0.38
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCC(O)CC3)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: BBJVUPIDQPSQJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 550.61, ALogP 3.65, HBA 7, HBD 1, PSA 105.91, QED 0.37
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(=O)(=O)CCO)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: RWVFVOHUWIBKDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 495.53, ALogP 3.27, HBA 7, HBD 1, PSA 102.67, QED 0.4
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(C)nc2n1-c1ccccc1
InChIKey: AIPARAKSAHWEMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 471.51, ALogP 2.79, HBA 7, HBD 2, PSA 110.52, QED 0.4
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCNCC3)cc2)c(=O)c2ccc(C)nc2n1-c1ccccc1
InChIKey: NIHQLDJHBMNLCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 532.62, ALogP 2.67, HBA 8, HBD 1, PSA 110.6, QED 0.38
Compound (SMILES): CCNC(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3nc(C)ccc3c2=O)cc1
InChIKey: HQZRYALYTLZTPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 455.51, ALogP 3.82, HBA 6, HBD 1, PSA 90.29, QED 0.45
Compound (SMILES): O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: KKSJLDNZJFUGNY-SWNXQHNESA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 715.97, ALogP 7.09, HBA 6, HBD 3, PSA 104.06, QED 0.15
Compound (SMILES): O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: KCCCPXKQCGHGDT-LMXLVEHLSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 794.87, ALogP 7.85, HBA 6, HBD 3, PSA 104.06, QED 0.14
Compound (SMILES): O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: YKAGAUKZQSESET-DVZOWYKESA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of recombinant Candida albicans ATCC 10231 ICL using phenylhydrazine and isocitrate as substrate assessed as formation of glyoxylate phenylhydrazone after 30 mins by spectrophotometric analysis
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 794.87, ALogP 7.85, HBA 6, HBD 3, PSA 104.06, QED 0.14
Compound (SMILES): O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: CJOZHMMQXWACBU-YPEHOIGNSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhydrazone formation using M threo-DL(+)isocitrate as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 873.76, ALogP 8.61, HBA 6, HBD 3, PSA 104.06, QED 0.14
Compound (SMILES): COc1c(Br)cc([C@H](O)C2=C(c3ccc(O)c(Br)c3)/C(=C/c3ccc(O)c(Br)c3)OC2=O)cc1Br
InChIKey: YPRPNGIQHRPLSH-QVARGSHZSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase by spectrophotometric analysis
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 732.01, ALogP 7.24, HBA 6, HBD 3, PSA 96.22, QED 0.24
Compound (SMILES): COc1ccc(C=C2OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1
InChIKey: PFYWKGUTCUHXDB-QHCPKHFHSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 746.04, ALogP 7.54, HBA 6, HBD 2, PSA 85.22, QED 0.25
Compound (SMILES): COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)C(=O)OC1=C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: BREHBFOCEMKNAS-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of recombinant Candida albicans ATCC 10231 ICL using phenylhydrazine and isocitrate as substrate assessed as formation of glyoxylate phenylhydrazone after 30 mins by spectrophotometric analysis
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 903.79, ALogP 8.32, HBA 7, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): COC(=O)C(C(=O)c1cc(Br)c(O)c(Br)c1)=C(C(=O)OC)c1cc(Br)c(O)c(Br)c1
InChIKey: WOJXBWZIOKWNOU-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase by spectrophotometric analysis
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 671.91, ALogP 5.13, HBA 7, HBD 2, PSA 110.13, QED 0.15
Compound (SMILES): COC(=O)C(C(=O)c1cc(Br)c(O)c(Br)c1)=C(C(=O)OC)c1ccc(O)c(Br)c1
InChIKey: GMHLSOYTFNFLNQ-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase by spectrophotometric analysis
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 593.02, ALogP 4.37, HBA 7, HBD 2, PSA 110.13, QED 0.17
Compound (SMILES): CCCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC
InChIKey: ZPJYRSCOGNMDRK-KRWDZBQOSA-N
Target: Complement C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P01031
Assay: Inhibition of C5 complement protein in 2% human serum incubated for 15 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.49, ALogP 5.54, HBA 3, HBD 2, PSA 59.59, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1OCCCC(C)C
InChIKey: SGILLUBNDPLABH-KRWDZBQOSA-N
Target: Complement C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P01031
Assay: Inhibition of C5 complement protein in 2% human serum incubated for 15 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 370.49, ALogP 5.39, HBA 3, HBD 2, PSA 59.59, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2nc1-c1ccccc1NCc1ccc(F)cc1
InChIKey: XTJHFKSNZJEXJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.38, ALogP 4.34, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2nc1-c1ccccc1NCC1CC1
InChIKey: KNTBINOEINFSHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.41, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=c1[nH]c2ccccc2nc1-c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: RPTVUYJCVYZVKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 3.45, HBA 5, HBD 2, PSA 91.92, QED 0.56
Compound (SMILES): O=c1[nH]c2ccccc2nc1-c1ccccc1NS(=O)(=O)c1ccccc1
InChIKey: NWSQNBYPQMUAQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 377.43, ALogP 3.39, HBA 4, HBD 2, PSA 91.92, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1-c1nc2cc(Cl)c(Cl)cc2[nH]c1=O)c1cccs1
InChIKey: XACZURRGZKRLIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.29, ALogP 5.21, HBA 4, HBD 2, PSA 74.85, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1-c1nc2cc(F)c(F)cc2[nH]c1=O)c1cccs1
InChIKey: CRDHNAPEYHMGPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.38, ALogP 4.18, HBA 4, HBD 2, PSA 74.85, QED 0.56
Compound (SMILES): Cc1cc2nc(-c3ccccc3NC(=O)c3cccs3)c(=O)[nH]c2cc1C
InChIKey: ZVIDSTBQVSGQBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.45, ALogP 4.52, HBA 4, HBD 2, PSA 74.85, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2[nH]c1=O)c1cccs1
InChIKey: QSWYNUPJWYWAER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.84, ALogP 4.56, HBA 4, HBD 2, PSA 74.85, QED 0.55
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1nc2ccccc2[nH]c1=O)c1cccs1
InChIKey: NJOKVPWLLKQMQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 365.39, ALogP 4.04, HBA 4, HBD 2, PSA 74.85, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2cccs2)c(-c2nc3ccccc3[nH]c2=O)c1
InChIKey: ILVRQPDQPYAQJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.43, ALogP 3.91, HBA 5, HBD 2, PSA 84.08, QED 0.56
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1-c1nc2ccccc2[nH]c1=O)c1cccs1
InChIKey: DQLBJFFLDLQHEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.39, ALogP 4.8, HBA 5, HBD 2, PSA 84.08, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccs2)c(-c2nc3ccccc3[nH]c2=O)c1
InChIKey: HWOYIOLMBQSTQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.48, ALogP 5.03, HBA 4, HBD 2, PSA 74.85, QED 0.51
Compound (SMILES): O=C(Nc1cc(Cl)ccc1-c1nc2ccccc2[nH]c1=O)c1cccs1
InChIKey: OQVDVROJIIHDBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.84, ALogP 4.56, HBA 4, HBD 2, PSA 74.85, QED 0.55
Compound (SMILES): O=C(Nc1cc(F)ccc1-c1nc2ccccc2[nH]c1=O)c1cccs1
InChIKey: DWCAZANCTMQOOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 365.39, ALogP 4.04, HBA 4, HBD 2, PSA 74.85, QED 0.58
Compound (SMILES): N#Cc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: WMRILXQRQQISOP-SAIGFBBZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 501.51, ALogP 2.33, HBA 6, HBD 3, PSA 118.35, QED 0.56
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: OBNKFNGNJOPUNY-SAIGFBBZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 490.53, ALogP 2.77, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: FVPWVSLYNHVZAW-LSNLESRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 506.53, ALogP 2.47, HBA 6, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): CN(C)c1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: ORTDTBDMKNAQPI-OKDASEJXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 519.57, ALogP 2.53, HBA 6, HBD 3, PSA 97.8, QED 0.52
Compound (SMILES): COc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1C
InChIKey: YCUKJXACAKDNPS-OKDASEJXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 520.55, ALogP 2.78, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): COc1cccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)n1
InChIKey: SFSKODMHXYJDPS-OGAOHHHESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 506.53, ALogP 2.47, HBA 6, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIKey: GCKAJCCYIMOAPM-OGAOHHHESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.53, ALogP 2.47, HBA 6, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): CCOc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: KJISMMFJJNLRBV-OKDASEJXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccc(OCC(F)(F)F)nc3)CC2)C1
InChIKey: PUBORNZQLOKYKZ-LSNLESRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 574.52, ALogP 3.4, HBA 6, HBD 3, PSA 103.79, QED 0.42
Compound (SMILES): CC(C)Oc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: UJROOJDBGFVVCM-PGWJBFNOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 534.58, ALogP 3.25, HBA 6, HBD 3, PSA 103.79, QED 0.48
Compound (SMILES): CC(C)(C)Oc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: KODLQRCYGZOTLD-MGFGWZDJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 548.61, ALogP 3.64, HBA 6, HBD 3, PSA 103.79, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccc(OC4CCC4)nc3)CC2)C1
InChIKey: OUYAIIRDPFHAEM-MGFGWZDJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 546.59, ALogP 3.39, HBA 6, HBD 3, PSA 103.79, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ncco3)CC2)C1
InChIKey: QGMAZYIXRDEJNO-CYWCHRQTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.46, ALogP 2.05, HBA 6, HBD 3, PSA 107.7, QED 0.6
Compound (SMILES): Cn1ccnc1[C@]1(O)CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: BIRGTUSYQWQJLK-LBZQVFOQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 479.5, ALogP 1.8, HBA 6, HBD 3, PSA 99.49, QED 0.59
Compound (SMILES): Cn1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)n1
InChIKey: OCQZFPBZUGAZNG-LBZQVFOQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.5, ALogP 1.8, HBA 6, HBD 3, PSA 99.49, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3nncs3)CC2)C1
InChIKey: MDWCRBJLEOKOBU-UKIBZPOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.52, ALogP 1.92, HBA 7, HBD 3, PSA 107.45, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cccs3)CC2)C1
InChIKey: QRCXBRBVGCPSRI-LBZQVFOQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 481.54, ALogP 3.13, HBA 5, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3nccs3)CC2)C1
InChIKey: JLFWTJWOIYEEIK-CYWCHRQTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 482.53, ALogP 2.52, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccns3)CC2)C1
InChIKey: JMCPFPUEADQUPB-CYWCHRQTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 482.53, ALogP 2.52, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): Cc1cnc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: PVKLPNYROFLCPO-LBZQVFOQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.56, ALogP 2.83, HBA 6, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3nc4ccccc4s3)CC2)C1
InChIKey: KENWZUGTDFTDNZ-FEHRVWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 532.59, ALogP 3.68, HBA 6, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: CFKBNYUHQSQBSX-CYWCHRQTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Binding affinity to mouse CCR2
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 482.53, ALogP 2.52, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): CCc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: XXKBVJAXKISXMR-RXAXNXDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.58, ALogP 3.08, HBA 6, HBD 3, PSA 94.56, QED 0.53
Compound (SMILES): CC(C)c1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: YDJRIMVQYQINQR-OGAOHHHESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 524.61, ALogP 3.65, HBA 6, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): CC(C)Oc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: AFUFWTIDRLJXMP-OGAOHHHESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 540.61, ALogP 3.31, HBA 7, HBD 3, PSA 103.79, QED 0.47
Compound (SMILES): CSc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: FKLIJGDIZXHRRI-VVOJOOEHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 528.62, ALogP 3.24, HBA 7, HBD 3, PSA 94.56, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cncnc3)CC2)C1
InChIKey: ULCLNTJDAJRDRY-XYWHTSSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 477.49, ALogP 1.86, HBA 6, HBD 3, PSA 107.45, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccc(F)nc3)CC2)C1
InChIKey: IFMHKFFMKJBKQU-UILWBTOOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 494.49, ALogP 2.6, HBA 5, HBD 3, PSA 94.56, QED 0.42
Compound (SMILES): COC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1O)C(=O)OC
InChIKey: PNXXPGMPUWBOLW-FUFHFADFSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of immobilized rhPSGL-Ig binding to soluble P-selectin by surface plasmon resonance competitive binding assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 738.69, ALogP -1.68, HBA 17, HBD 6, PSA 263.5, QED 0.09
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c(=O)n4ccccc34)CC2)cc1
InChIKey: XXODCMADFJBDQF-AHWVRZQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 485.59, ALogP 2.53, HBA 7, HBD 2, PSA 101.08, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c(=O)n4ccccc34)CC2)nc1
InChIKey: FIBRBKFUNRMRFO-UPVQGACJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 475.59, ALogP 2.36, HBA 7, HBD 2, PSA 90.18, QED 0.59
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4ccccc4cn3)CC2)c2ccccn2c1=O
InChIKey: FOQMVKNXEUJYCI-BDYUSTAISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.63, ALogP 3.2, HBA 7, HBD 2, PSA 90.18, QED 0.43
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4scnc4cn3)CC2)c2ccccn2c1=O
InChIKey: LRIKGCLRMYSYQF-REWPJTCUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 518.64, ALogP 2.66, HBA 9, HBD 2, PSA 103.07, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CLERMUXQFLMEID-WHGJERFBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 864.95, ALogP -2.37, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCNCCOc2ccc(Cl)cc2CN1
InChIKey: MVSHFEYEOGURLY-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 559.5, ALogP 2.85, HBA 8, HBD 4, PSA 109.31, QED 0.38
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CN1
InChIKey: XZWIFDZVMQYDHZ-PGRDOPGGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 490.99, ALogP 1.52, HBA 5, HBD 3, PSA 116.84, QED 0.55
Compound (SMILES): O=C1N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CCCCCC[C@H]1CS
InChIKey: YNQXQNNKLCWMGX-RNJOBUHISA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 358.46, ALogP 0.42, HBA 5, HBD 4, PSA 106.94, QED 0.55
Compound (SMILES): O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N[C@@H]2CN3CCC2CC3)CO1
InChIKey: KUQRLGWOANPHCW-OUOPBPENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 725.93, ALogP 1.55, HBA 11, HBD 4, PSA 158.77, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)NCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: WUVRKKRJWPSCTF-KJNQLLBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 673.81, ALogP 1.24, HBA 9, HBD 6, PSA 201.26, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1Cc2cn(cn2)CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)NCc1ccccn1
InChIKey: FZXRAACZARFACA-HVEMRWCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 896.15, ALogP 3.36, HBA 10, HBD 6, PSA 216.75, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H]1COCCCCCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIKey: NZBAMXNEPTUAMY-LCEATMEMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 869.12, ALogP 3.57, HBA 11, HBD 6, PSA 222.18, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H]1COCCCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIKey: HEWWAJMJWQKNBQ-GQHTXVQESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 841.06, ALogP 2.79, HBA 11, HBD 6, PSA 222.18, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H]1COCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIKey: USJCRZFFCXHFGL-PHWOEFBHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 813.01, ALogP 2.01, HBA 11, HBD 6, PSA 222.18, QED 0.13
Compound (SMILES): N[C@H](C(=O)O)C12CC(c3nn[nH]n3)(C1)C2
InChIKey: XYCORZCGVTXZFU-XOJFDHPMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of mGluR1a receptor
Measurement: IC50 = 68900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 209.21, ALogP -0.97, HBA 5, HBD 3, PSA 117.78, QED 0.59
Compound (SMILES): C/C(=N\O)c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
InChIKey: STEFZCCRMOYRFA-SSDVNMTOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 337.35, ALogP 3.39, HBA 4, HBD 2, PSA 66.62, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccccc1Oc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: RGDFCFNBLXTBAF-WYMLVPIESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor in presence of 0.005 % HAS
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.53, ALogP 5.21, HBA 5, HBD 1, PSA 72.47, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccccc1Sc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: BYCBXQPBXJURRW-WYMLVPIESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor in presence of 0.005 % HAS
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 451.59, ALogP 5.57, HBA 5, HBD 1, PSA 63.24, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccccc1[S+]([O-])c1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: YIGSMQRXKLAAOJ-WYMLVPIESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor in presence of 0.005 % HAS
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.59, ALogP 4.59, HBA 5, HBD 1, PSA 86.3, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccccc1S(=O)(=O)c1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: MPULCWOKCNWWED-WYMLVPIESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor in presence of 0.005 % HAS
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 483.59, ALogP 4.25, HBA 6, HBD 1, PSA 97.38, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1OCc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: SVHUPQZCWNQSPJ-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor in presence of 0.005 % HAS
Measurement: Ki = 1794 nM (pChEMBL 5.75)
Descriptors: MW 449.55, ALogP 5, HBA 5, HBD 1, PSA 72.47, QED 0.4
Compound (SMILES): COc1ccc(C(CN(C)C)[Si]2(O)CCCCC2)cc1
InChIKey: KIXBFSFRCBHKLN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 293.48
Compound (SMILES): COc1ccc([C@@H](CN(C)C)[Si]2(O)CCCCC2)cc1
InChIKey: KIXBFSFRCBHKLN-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 36350 nM (pChEMBL 4.440000057220459)
Descriptors: MW 293.48
Compound (SMILES): O=C(CCCN1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: IMFLKRNUSHCDBK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma 1 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 391.95
Compound (SMILES): CC(C)N(C)C(=O)[C@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: GPSFPLKTECYBTR-HXUWFJFHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 462.61, ALogP 4.62, HBA 4, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: BFXFATDFGYSQHY-KRWDZBQOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 436.98, ALogP 4.01, HBA 4, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: BFXFATDFGYSQHY-QGZVFWFLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting
Measurement: Ki = 9.08 nM (pChEMBL 8.039999961853027)
Descriptors: MW 436.98, ALogP 4.01, HBA 4, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: MZBCQWLYUQJXKA-QGZVFWFLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting
Measurement: Ki = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 420.53, ALogP 3.5, HBA 4, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: AOKFEEKZCZTORV-INIZCTEOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting
Measurement: Ki = 0.101 nM (pChEMBL 10)
Descriptors: MW 422.95, ALogP 3.75, HBA 4, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: AOKFEEKZCZTORV-MRXNPFEDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 422.95, ALogP 3.75, HBA 4, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): COc1cccc(Sc2ccccc2N2CCNCC2)c1OC.Cl
InChIKey: CDEZIFKSLJMFDM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 330.45, ALogP 3.26, HBA 5, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Cl.Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl
InChIKey: JTQUHGRGBNXQDN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.29, ALogP 4.55, HBA 3, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1cccc(Sc2ccccc2N2CCNCC2)c1C.Cl
InChIKey: HHVBUSGGPUQAOP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCNCC2)c(OC)c1.Cl
InChIKey: ZTLVPNGMZUOVML-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 330.45, ALogP 3.26, HBA 5, HBD 1, PSA 33.73, QED 0.91