lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O)c1cccc(O)c1O
InChIKey: KAOJSZMNXZTLSM-LSCFUAHRSA-N
Target: Enterobactin synthase component E (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10378
Assay: Binding affinity to EntE corrected to substrate competition
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 483.33, ALogP -0.66, HBA 13, HBD 6, PSA 218.61, QED 0.14
Compound (SMILES): O=C(NOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O)c1ccccc1O
InChIKey: MQSYBDIRMRYMAY-VMUDFCTBSA-N
Target: Enterobactin synthase component E (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10378
Assay: Binding affinity to EntE
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 467.33, ALogP -0.37, HBA 12, HBD 5, PSA 198.38, QED 0.22
Compound (SMILES): O=C(NOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: NUNAUPONULUDJF-VMUDFCTBSA-N
Target: Enterobactin synthase component E (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10378
Assay: Binding affinity to EntE
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 451.33, ALogP -0.08, HBA 11, HBD 4, PSA 178.15, QED 0.28
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: UNSOTFVGJHMPHG-RLJPULPSSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1172.01
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YMYPVNLMDBGGTA-MCOCZTOTSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1292.07
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: QZAVYSKBBFHFOT-NIDYLQARSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1424.18
Compound (SMILES): CO[C@H]1O[C@H](CNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1N
InChIKey: LXXUSXYBRXVOBJ-IIDUUOIXSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 999.78, ALogP -4.33, HBA 24, HBD 13, PSA 460.6, QED 0.03
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)NC(C)=O
InChIKey: AOTYQCPDIOEGTC-PNPVFPMQSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1009.82
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: VBTCJIWMBHUMSG-YSFFLRGASA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1129.92
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: KCEQEGJBKXABFP-ZCVYKHSOSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1143.95
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCCCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: CLIIBZGIUKGGGL-MOXUDUOHSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1157.98
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: LEEQKMZOLILRRG-ZNTQWPALSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 980.78, ALogP -3.84, HBA 21, HBD 13, PSA 483.15, QED 0.02
Compound (SMILES): CN(C)CCCNCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIKey: YHPMKBBPPIENFF-HSJNEKGZSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 966.84, ALogP -1.81, HBA 21, HBD 11, PSA 390.93, QED 0.03
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCN1CCNCC1
InChIKey: LYZBNZJJPFRRNF-CECATXLMSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 936.77, ALogP -2.84, HBA 21, HBD 11, PSA 390.93, QED 0.04
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCN1CCNCC1
InChIKey: FNUNCRSWBKINAS-FUEUKBNZSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 950.8, ALogP -2.45, HBA 21, HBD 11, PSA 390.93, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O
InChIKey: AEOBEOJCBAYXBA-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at P2Y1 receptor measured as capacity to stimulate 50% phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 427.2, ALogP -1.75, HBA 11, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O
InChIKey: ICNHOLCERMYLRZ-LVEUGINISA-N
Target: 2-dehydropantoate 2-reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9J4
Assay: Binding affinity to Escherichia coli KPR
Measurement: Kd = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 639.3, ALogP -3.17, HBA 18, HBD 9, PSA 338.05, QED 0.11
Compound (SMILES): NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=CC1
InChIKey: BOPGDPNILDQYTO-CGXMUHRRSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition constant against mammalian liver alcohol dehydrogenase (ADH)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 665.45, ALogP -2.69, HBA 18, HBD 8, PSA 317.62, QED 0.11
Compound (SMILES): N.NC(=O)CSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: OYEHTROLTCNDSX-UYMOMCKRSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 477.28, ALogP -2.33, HBA 12, HBD 6, PSA 240.96, QED 0.12
Compound (SMILES): N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: VTNVVEXPDKEGNF-IAIGYFSYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 420.23, ALogP -1.25, HBA 10, HBD 6, PSA 200.77, QED 0.24
Compound (SMILES): N.O=C(O)CCSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: TYHXJTUZCKGXSR-WPHFMOMVSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 492.29, ALogP -1.34, HBA 12, HBD 6, PSA 235.17, QED 0.13
Compound (SMILES): N.O=C(O)CCCSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NIYPEPMUZIJSDM-GGDLLXBTSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 506.32, ALogP -0.95, HBA 12, HBD 6, PSA 235.17, QED 0.09
Compound (SMILES): CSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.N
InChIKey: FECCFXCNTUTWAY-BKZSBQMKSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 434.26, ALogP -1.19, HBA 11, HBD 5, PSA 197.87, QED 0.2
Compound (SMILES): CCCCCCSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.N
InChIKey: HVAFEVHISBKNSM-VNQMUNOFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 504.39, ALogP 0.76, HBA 11, HBD 5, PSA 197.87, QED 0.12
Compound (SMILES): CCSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.N
InChIKey: QTTWQRXTKNVAJZ-RQDZQORCSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.28, ALogP -0.8, HBA 11, HBD 5, PSA 197.87, QED 0.19
Compound (SMILES): C=CCSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.N
InChIKey: KMRWJMURAPNTPB-VYFIMUGFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 460.29, ALogP -0.63, HBA 11, HBD 5, PSA 197.87, QED 0.14
Compound (SMILES): N.O=c1cc(I)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PSOIFXMKXRFSOR-YAQGCOLPSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.06, ALogP -2.01, HBA 10, HBD 6, PSA 217.84, QED 0.13
Compound (SMILES): N.O=c1nc(SCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: YTMOKTNNDAZMGG-MOAMTLHQSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 510.35, ALogP 0.38, HBA 11, HBD 5, PSA 197.87, QED 0.18
Compound (SMILES): N.O=C(O)CSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: DQBWYPIPGKMHGB-UYMOMCKRSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 478.27, ALogP -1.73, HBA 12, HBD 6, PSA 235.17, QED 0.13
Compound (SMILES): N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2F)c(=O)[nH]1
InChIKey: KKUJIAZCSIBPDN-NKCNMFRMSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 406.15, ALogP -1.64, HBA 9, HBD 5, PSA 197.61, QED 0.34
Compound (SMILES): N.O=c1ccn([C@@H]2O[C@@]3(COP(=O)(O)OP(=O)(O)O)C[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: NXJABDDMGZVROP-NHKCKVKZSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.17, ALogP -1.59, HBA 9, HBD 5, PSA 197.61, QED 0.35
Compound (SMILES): CCC(O)(CO)c1cc(F)cc(OCC#Cc2ccccn2)c1
InChIKey: HUUOWHZKSSSYEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Activity at human mGluR1 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 315.34, ALogP 2.24, HBA 4, HBD 2, PSA 62.58, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](Cc2ccccc2)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
InChIKey: HQEPXXWNKLEIRE-NYCICKCISA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Activity at rat IP3 type 1 receptor expressed in DT40 cell assessed as calcium ion mobilization
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 729.42, ALogP -1.55, HBA 16, HBD 9, PSA 338.05, QED 0.1
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCc2ccccc2)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
InChIKey: NKJCSTFTMMDJRH-ZMRFOZOZSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Activity at rat IP3 type 1 receptor expressed in DT40 cell assessed as calcium ion mobilization
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 743.45, ALogP -1.16, HBA 16, HBD 9, PSA 338.05, QED 0.09
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCCc2ccccc2)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
InChIKey: LJYIUFMKXGLHPP-MQFSBDGRSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Activity at rat IP3 type 1 receptor expressed in DT40 cell assessed as calcium ion mobilization
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 757.48, ALogP -0.77, HBA 16, HBD 9, PSA 338.05, QED 0.09
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](OP(=O)(O)O)CO[C@@H]2Cc2ccccc2)O[C@H](CO)[C@H]1OP(=O)(O)O
InChIKey: FOGVXIHYIXWQKC-ZLIZXFABSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Activity at rat IP3 type 1 receptor expressed in DT40 cell assessed as calcium ion mobilization
Measurement: EC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 596.31, ALogP -1.48, HBA 11, HBD 8, PSA 268.43, QED 0.14
Compound (SMILES): S=C(S)OC1CC2CC1C1CCCC21
InChIKey: PWLXJBSAUKKGCM-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of full length C-terminal FLAG tagged human SMS1 expressed in HEK293 cell membranes using DMPC-d72 and C17-ceramide as substrate preincubated for 60 mins followed by substrate addition measured after 30 mins by RapidFire/mass spectrometry assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 228.38, ALogP 3.04, HBA 2, HBD 1, PSA 9.23, QED 0.55
Compound (SMILES): CC(=O)O.Nc1nc(O)c2[nH]cc(CN3CCC[C@H]3CO)c2n1
InChIKey: NBFYWAAUHVNICP-QRPNPIFTSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 263.3, ALogP 0.2, HBA 6, HBD 4, PSA 111.29, QED 0.63
Compound (SMILES): CC(=O)O.Nc1nc(O)c2[nH]cc(CN3CCC[C@@H]3CO)c2n1
InChIKey: NBFYWAAUHVNICP-DDWIOCJRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 263.3, ALogP 0.2, HBA 6, HBD 4, PSA 111.29, QED 0.63
Compound (SMILES): CC(=O)O.NC[C@@H]1CCCN1Cc1c[nH]c2c(O)nc(N)nc12
InChIKey: HIMQUQWJWSQSMU-QRPNPIFTSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 262.32, ALogP 0.17, HBA 6, HBD 4, PSA 117.08, QED 0.63
Compound (SMILES): CC(=O)O.CN(CCO)Cc1c[nH]c2c(O)nc(N)nc12
InChIKey: YFOFBCFECAOWIT-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 237.26, ALogP -0.33, HBA 6, HBD 4, PSA 111.29, QED 0.58
Compound (SMILES): CC(=O)O.CCN(CCO)Cc1c[nH]c2c(O)nc(N)nc12
InChIKey: SRUNZMJXAZBTTR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 251.29, ALogP 0.06, HBA 6, HBD 4, PSA 111.29, QED 0.6
Compound (SMILES): CC(=O)O.Nc1nc(O)c2[nH]cc(CN(CCO)CCO)c2n1
InChIKey: MKGYTWTZUZUMSN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 267.29, ALogP -0.97, HBA 7, HBD 5, PSA 131.52, QED 0.45
Compound (SMILES): CC(=O)O.Nc1nc(O)c2[nH]cc(CNCCO)c2n1
InChIKey: XKLSCCSPKPQNTN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 223.24, ALogP -0.67, HBA 6, HBD 5, PSA 120.08, QED 0.44
Compound (SMILES): CC(=O)O.Nc1nc(O)c2[nH]cc(CN3CCCC(CO)C3)c2n1
InChIKey: YSLNXESMNKEVNC-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.33, ALogP 0.45, HBA 6, HBD 4, PSA 111.29, QED 0.65
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2
InChIKey: UKCBMHDZLYYTMI-VUWPPUDQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase (BACE-1): β-Secretase (BACE-1, Sigma) inhibition studies were performed by employing a peptide mimicking APP sequence as substrate (methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl, M-2420, Bachem). The following procedure was employed: 5 uL of test compound (or DMSO, if preparing a control well) were pre-incubated with 175 uL of the enzyme (in 20 mM sodium acetate containing CHAPS 0.1% w/v) for 1 h at room temperature. The substrate (3 uM, final concentration) was then added and left to react for 15 min. The fluorescence signal was read at λem=405 nm (λexc=320 nm). The DMSO concentration in the final mixture maintained below 5% (v/v) guaranteed no significant loss of enzyme activity. The fluorescence intensities with and without inhibitor were compared and the percent inhibition due to the presence of test compounds was calculated. The background signal was measured in control wells containing all the reagents, except BACE-1 and subtracted.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CN1C(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3OC(F)(F)F)c2C1=O
InChIKey: QLXDALLYZYWBKM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.4, ALogP 1.98, HBA 7, HBD 1, PSA 93.69, QED 0.76
Compound (SMILES): Cn1ncc2c(nc(N3CCCC(N)C3)n2Cc2ccccc2C#N)c1=O
InChIKey: LBOOXTLFQGNNED-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.43, ALogP 0.98, HBA 8, HBD 1, PSA 105.76, QED 0.74
Compound (SMILES): Cn1ncc2nc(N3CCCC(N)C3)n(Cc3cccc(C#N)c3)c2c1=O
InChIKey: ZIGLAIZHAHOOFA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.43, ALogP 0.98, HBA 8, HBD 1, PSA 105.76, QED 0.74
Compound (SMILES): Cn1ncc2nc(N3CCCC(N)C3)n(Cc3cccc(CC#N)c3)c2c1=O
InChIKey: KZOGZNFAAFZJNU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.45, ALogP 1.17, HBA 8, HBD 1, PSA 105.76, QED 0.73
Compound (SMILES): CNC(=O)c1nc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1C(=O)NC
InChIKey: LHRRHKGNJMJPKU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Human DPPIV plasma binding (0% plasma)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 395.47, ALogP 0.45, HBA 7, HBD 3, PSA 129.07, QED 0.67
Compound (SMILES): Cn1c(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c(=O)n1C
InChIKey: CYAKDIJEPAWQMA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Rat DPPIV plasma binding (0% plasma)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 393.45, ALogP 0.28, HBA 9, HBD 1, PSA 114.87, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2Cc2ccccc2C#N)n(C)c1=O
InChIKey: XJNKUWDMCBZMTG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Rat DPPIV plasma binding (0% plasma)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.45, ALogP 0.28, HBA 9, HBD 1, PSA 114.87, QED 0.68
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2c1C(=O)N(Cc1ccccc1)C2=O
InChIKey: FGFYGPDMGRTRAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 440.51, ALogP 2.53, HBA 7, HBD 1, PSA 108.25, QED 0.61
Compound (SMILES): COc1ccc2nc(N3CCCC(N)C3)n(Cc3ccccc3C(F)(F)F)c2c1F
InChIKey: CZSRBTBSPLWAAW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 422.43, ALogP 4.18, HBA 5, HBD 1, PSA 56.31, QED 0.64
Compound (SMILES): CN1C(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2C1=O
InChIKey: WVRGIUWTFUXDGX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Rat DPPIV plasma binding (0% plasma)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.41, ALogP 0.96, HBA 7, HBD 1, PSA 108.25, QED 0.81
Compound (SMILES): NC1CCCN(c2nc3c(n2Cc2ccccc2C(F)(F)F)C(=O)c2ccccc2C3=O)C1
InChIKey: RYSKFXDNLZWOKH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.45, ALogP 3.65, HBA 6, HBD 1, PSA 81.22, QED 0.51
Compound (SMILES): Cn1ncc2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c1=O
InChIKey: LHKIRHVRGCKYKZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.43, ALogP 0.98, HBA 8, HBD 1, PSA 105.76, QED 0.74
Compound (SMILES): CN1C(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3Cl)c2C1=O
InChIKey: OZWVKFJSBNRBAC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 373.84, ALogP 1.74, HBA 6, HBD 1, PSA 84.46, QED 0.83
Compound (SMILES): CN1C(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C(F)(F)F)c2C1=O
InChIKey: WAAMDPFUFDWHHO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 407.4, ALogP 2.1, HBA 6, HBD 1, PSA 84.46, QED 0.79
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(NCCCNCCO)cc(O)c21
InChIKey: VKQCDUDECMFRJO-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 356.38, ALogP 1.26, HBA 7, HBD 5, PSA 118.89, QED 0.25
Compound (SMILES): N=C(N)NCCCC(NCc1c2ccccc2nc2ccccc12)C(=O)O
InChIKey: FVMRGTYRGOCMEN-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.44, ALogP 2.19, HBA 4, HBD 5, PSA 124.12, QED 0.18
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)OCc3cccc(-c4cccc5c4OP(=O)(OC[C@@H]4C=C[C@H](n6cc(C)c(=O)[nH]c6=O)O4)OC5)c3O)O2)c(=O)[nH]c1=O
InChIKey: VIBKWVOFDJOAKW-STSCUEONSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 800.61, ALogP 3.35, HBA 16, HBD 4, PSA 248.93, QED 0.12
Compound (SMILES): O=C(O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
InChIKey: GSASOFRDSIKDSN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.34, ALogP 2.67, HBA 6, HBD 2, PSA 100.38, QED 0.81
Compound (SMILES): CCCCCCCc1ccc(C(=O)O)cc1
InChIKey: VSUKEWPHURLYTK-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67648
Assay: Binding affinity to Aquifex aeolicus LpxC by isothermal titration calorimetry
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 220.31, ALogP 3.9, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CCCCCC/C=C/c1ccc(C(=O)O)cc1
InChIKey: JTHZAVVKBXFKBL-BQYQJAHWSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67648
Assay: Binding affinity to Aquifex aeolicus LpxC by isothermal titration calorimetry
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 232.32, ALogP 4.37, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CCCCCCCOc1ccc(C(=O)O)cc1
InChIKey: ZRVIYEJYXIDATJ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67648
Assay: Binding affinity to Aquifex aeolicus LpxC by isothermal titration calorimetry
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 236.31, ALogP 3.73, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CCCCCCCOc1ccc(CC(=O)O)cc1
InChIKey: YQEHHHRXVUMHDQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67648
Assay: Binding affinity to Aquifex aeolicus LpxC by isothermal titration calorimetry
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 250.34, ALogP 3.66, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCCCCCCOc1ccc(C(=O)O)cc1O
InChIKey: UXVWKUJCNCLAKT-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67648
Assay: Binding affinity to Aquifex aeolicus LpxC by isothermal titration calorimetry
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.31, ALogP 3.44, HBA 3, HBD 2, PSA 66.76, QED 0.7
Compound (SMILES): CCCCCCCOc1ccc(C(=O)O)cc1OC
InChIKey: UEVVWVXGDYTQKF-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67648
Assay: Binding affinity to Aquifex aeolicus LpxC by isothermal titration calorimetry
Measurement: Kd = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 266.34, ALogP 3.74, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCCCCCCOc1ccc(C(=O)O)cc1Cl
InChIKey: OYJRRPQYMFCAPX-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67648
Assay: Binding affinity to Aquifex aeolicus LpxC by isothermal titration calorimetry
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 270.76, ALogP 4.39, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): CCCCCCCOc1cccc(C(=O)O)c1
InChIKey: FOFZVIUYGPBWLV-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67648
Assay: Binding affinity to Aquifex aeolicus LpxC by isothermal titration calorimetry
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 236.31, ALogP 3.73, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc3c2cnn3CC(=O)O)N=C(C2CCCCC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: DLDMSGWADHXSCD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 572.67, ALogP 4.9, HBA 7, HBD 2, PSA 137.2, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(O)c(/N=N/c3ccc(C(=O)O)cc3)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(/N=N/c3ccc(C(=O)O)cc3)c(S(=O)(=O)O)cc2c1
InChIKey: WMIJIYVKKKOTGP-QYGUTFKISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 800.74, ALogP 7.77, HBA 13, HBD 8, PSA 314.37, QED 0.05
Compound (SMILES): CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)O)OC2C(=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)N(C(=O)[C@H]3CCN(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](Cc4ccc(O)cc4)N(C)C(=O)CCc4ccc(O)cc4)C3)[C@@H](CCCCN)C(N)=O)c(Cl)c(Cl)c1C(=O)O)CC1C(=NC(C)(C)CC1C)C2S(=O)(=O)O
InChIKey: SVLGRIWNJNOFJU-CRAMPYNJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 2060.67
Compound (SMILES): CN(C(=O)CCc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CC[C@H](C(=O)N(C(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)O)c-4oc4c(S(=O)(=O)O)c(N)ccc34)c(C(=O)O)c2)[C@@H](CCCCN)C(N)=O)C1
InChIKey: JTPJNKPWLHDAAT-RHFIIQKYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1629.75
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.O=C(O)C(F)(F)F
InChIKey: ZTWQXJNZIWHBNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.39, ALogP 0.56, HBA 7, HBD 2, PSA 96.69, QED 0.81
Compound (SMILES): Fc1ccc(C(OCCN2CC3CC(C2)N3Cc2cc3ccccc3s2)c2ccc(F)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: LKWCCSSXOQRHCG-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 490.62, ALogP 6.24, HBA 4, HBD 0, PSA 15.71, QED 0.29
Compound (SMILES): Fc1ccc(C(OCCN2CC3CC(C2)N3Cc2cc3ccccc3o2)c2ccc(F)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: YYJCUHARQYEVKV-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 474.55, ALogP 5.78, HBA 4, HBD 0, PSA 28.85, QED 0.32
Compound (SMILES): Fc1ccc(C(OCCN2CC3CC(C2)N3CC2=Cc3ccccc3C2)c2ccc(F)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: FOYMUGHILZPJIO-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 472.58, ALogP 5.47, HBA 3, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): Cc1ccccc1/C=C/CN1C2CC1CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)/C=C/C(=O)O
InChIKey: PBJAVNJWRSEKTO-ONGFMTNQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome
Measurement: Ki = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 474.6, ALogP 5.85, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): Fc1ccc(C(OCCN2CC3CC(C2)N3C/C=C/c2ccccc2)c2ccc(F)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: HQPUWICSIIFFRG-ONGFMTNQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 460.57, ALogP 5.54, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): Fc1ccc(C(OCCN2CC3CC(C2)N3C/C=C/c2cccs2)c2ccc(F)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: ZVQQMFQCIHUXHW-BCHHHEDNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 466.6, ALogP 5.6, HBA 4, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCN2CC3CC(C2)N3C/C=C/c2ccco2)c2ccc(F)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: FUAFPPZVHCMOJH-BCHHHEDNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 450.53, ALogP 5.14, HBA 4, HBD 0, PSA 28.85, QED 0.45
Compound (SMILES): Fc1ccc(C(OCCN2CC3CC(C2)N3C/C=C/c2ccc3ccccc3c2)c2ccc(F)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: LTSWEOZUMLKHBR-AVRNHWNZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 510.63, ALogP 6.7, HBA 3, HBD 0, PSA 15.71, QED 0.25
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ORMXNEGLUNGZJQ-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 552.68, ALogP 0.08, HBA 7, HBD 6, PSA 193.87, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccccc2)S3)s1
InChIKey: MQMHSRQXEPJHBT-OCKHKDLRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 544.46, ALogP 7.12, HBA 7, HBD 1, PSA 72.17, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1N=C(c1cc(F)c(Cl)cc1Cl)/C(=C/c1ccccc1)S2
InChIKey: MMORVLLNWZKSEL-LSCVHKIXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 578.91, ALogP 7.34, HBA 7, HBD 1, PSA 72.17, QED 0.2
Compound (SMILES): CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C
InChIKey: YGJYYDTWXBCDRA-MIRNQWDESA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of sodium channel NaV1.8 expressed in rat ND7/23 cells by FLIPR assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1347.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2F)[C@@H](O)[C@H]1O
InChIKey: SVAJIUVPKOPHIJ-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 468.42, ALogP -1.14, HBA 12, HBD 4, PSA 191.78, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2Cl)[C@@H](O)[C@H]1O
InChIKey: BSSYVBONHLJKFX-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 484.88, ALogP -0.63, HBA 12, HBD 4, PSA 191.78, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cccc(Cl)c2O)[C@@H](O)[C@H]1O
InChIKey: GIEHYBQLTFEGIZ-DMEFTLKTSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 500.88, ALogP -0.92, HBA 13, HBD 5, PSA 212.01, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc(Cl)cc2O)[C@@H](O)[C@H]1O
InChIKey: AVIWYLJMLPPXAR-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.88, ALogP -0.92, HBA 13, HBD 5, PSA 212.01, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cc(Cl)ccc2O)[C@@H](O)[C@H]1O
InChIKey: GFTRYPBCUKWZDW-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.88, ALogP -0.92, HBA 13, HBD 5, PSA 212.01, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc(F)cc2O)[C@@H](O)[C@H]1O
InChIKey: VXKIOONZFRMEPK-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 484.42, ALogP -1.44, HBA 13, HBD 5, PSA 212.01, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc(Br)cc2O)[C@@H](O)[C@H]1O
InChIKey: LBMUMYMHOQVHIS-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 545.33, ALogP -0.81, HBA 13, HBD 5, PSA 212.01, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(O)c1
InChIKey: NMDBISLFAPBKLY-XWXWGSFUSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.46, ALogP -1.27, HBA 13, HBD 5, PSA 212.01, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc(C(F)(F)F)cc2O)[C@@H](O)[C@H]1O
InChIKey: RLPLRBIZBNISFV-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 534.43, ALogP -0.56, HBA 13, HBD 5, PSA 212.01, QED 0.27
Compound (SMILES): Nc1ccc(C(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(O)c1
InChIKey: FMTYDJPVHIXTIB-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.45, ALogP -1.99, HBA 14, HBD 6, PSA 238.03, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2c(O)cccc2F)[C@@H](O)[C@H]1O
InChIKey: MNXSVFWFEXFDGV-DMEFTLKTSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 484.42, ALogP -1.44, HBA 13, HBD 5, PSA 212.01, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O
InChIKey: DDOFAAYVEMVKLG-DMEFTLKTSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 482.43, ALogP -1.87, HBA 14, HBD 6, PSA 232.24, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O
InChIKey: DPYXLUCJBXKSLW-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.43, ALogP -1.87, HBA 14, HBD 6, PSA 232.24, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc[nH]c2=O)[C@@H](O)[C@H]1O
InChIKey: HZMPEGZGEHWAPB-YZVYYRORSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 467.42, ALogP -2.59, HBA 13, HBD 5, PSA 224.64, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cccnc2F)[C@@H](O)[C@H]1O
InChIKey: YHZNZGNWBXMYLE-YZVYYRORSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 469.41, ALogP -1.75, HBA 13, HBD 4, PSA 204.67, QED 0.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cccnc2Cl)[C@@H](O)[C@H]1O
InChIKey: FIZDMGJVEAVDQQ-YZVYYRORSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 485.87, ALogP -1.23, HBA 13, HBD 4, PSA 204.67, QED 0.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)N2CCOCC2)[C@@H](O)[C@H]1O
InChIKey: RARYHNGHWPGLSJ-IDTAVKCVSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 459.44, ALogP -2.67, HBA 13, HBD 4, PSA 204.25, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)C2CCCC2)[C@@H](O)[C@H]1O
InChIKey: YWWJHCPXYXIYDK-UBEDBUPSSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.45, ALogP -1.4, HBA 12, HBD 4, PSA 191.78, QED 0.41
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)C2CCCCC2)[C@@H](O)[C@H]1O
InChIKey: YKGGGPWTFMJIBL-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 456.48, ALogP -1.01, HBA 12, HBD 4, PSA 191.78, QED 0.42
Compound (SMILES): CC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SKYBLZMECJREBK-WOUKDFQISA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 388.36, ALogP -2.57, HBA 12, HBD 4, PSA 191.78, QED 0.42