lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2ccc(-c3ccc4ccncc4c3)cc2n2nc(-c3ccccc3)cc12
InChIKey: DUOKBXVNMNQTRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 5.07, HBA 5, HBD 0, PSA 52.19, QED 0.41
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: PSRAEAIXEQKJTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.38
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(N3CCOCC3)cc(O)c12
InChIKey: QRVYTBLYTRAQEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.35, ALogP 2.12, HBA 8, HBD 4, PSA 123.6, QED 0.51
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(F)cc3)c(O)c(O)c12
InChIKey: GIEHRRNREQYIIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.36, ALogP 4.59, HBA 5, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): CN(C)CCOc1ccc(C23CC4CC(CC(c5ccc(O)cc5)(C4)C2)C3)cc1
InChIKey: VBWSVGQYMGKJFG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor in human MCF7 cells assessed as induction of cell proliferation after 5 days by WST-8 assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.56, ALogP 5.12, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccccn12
InChIKey: UXGKLQMLYTUINP-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 421.84, ALogP -0.29, HBA 9, HBD 4, PSA 129.45, QED 0.46
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(Cl)cn12
InChIKey: CPTWBQKTJSQALL-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 456.28, ALogP 0.37, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(Br)cn12
InChIKey: SNQOCZMSMUYEIH-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 500.73, ALogP 0.48, HBA 9, HBD 4, PSA 129.45, QED 0.41
Compound (SMILES): Cc1ccc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2c1
InChIKey: ZVCWTCOSNLVQCJ-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.86, ALogP 0.02, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(CO)cn12
InChIKey: LCAMLDTVWALNHH-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 451.86, ALogP -0.8, HBA 10, HBD 5, PSA 149.68, QED 0.34
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(F)cn12
InChIKey: WZXRBMRWUOIXDN-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 439.83, ALogP -0.15, HBA 9, HBD 4, PSA 129.45, QED 0.44
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(C(F)(F)F)cn12
InChIKey: TXXJMDCSAIEKEQ-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 489.83, ALogP 0.73, HBA 9, HBD 4, PSA 129.45, QED 0.43
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2cc(Cl)ccn12
InChIKey: SGBWYLOEPVBGHW-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 456.28, ALogP 0.37, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): Cc1ccn2c(=O)n(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)nc2c1
InChIKey: CXJLFEUOYRANNP-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 435.86, ALogP 0.02, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2cc(C(F)(F)F)ccn12
InChIKey: CGKIUHNOJOLUBR-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.83, ALogP 0.73, HBA 9, HBD 4, PSA 129.45, QED 0.43
Compound (SMILES): COc1ccn2c(=O)n(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)nc2c1
InChIKey: MCCCUVSINKKKFW-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 5478 nM (pChEMBL 5.260000228881836)
Descriptors: MW 451.86, ALogP -0.28, HBA 10, HBD 4, PSA 138.68, QED 0.42
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2cc(OCC(F)(F)F)ccn12
InChIKey: DSVYCABVSINRIA-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 5699 nM (pChEMBL 5.239999771118164)
Descriptors: MW 519.86, ALogP 0.65, HBA 10, HBD 4, PSA 138.68, QED 0.37
Compound (SMILES): Cc1cccc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n12
InChIKey: DZSBUPHRDIFUSZ-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 9916 nM (pChEMBL 5)
Descriptors: MW 435.86, ALogP 0.02, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2c(Cl)cccn12
InChIKey: BCPIPDAATCIVJJ-UUAJXVIYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.28, ALogP 0.37, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2c(F)cccn12
InChIKey: GDSFLODVXGSYIO-UUAJXVIYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 3296 nM (pChEMBL 5.480000019073486)
Descriptors: MW 439.83, ALogP -0.15, HBA 9, HBD 4, PSA 129.45, QED 0.44
Compound (SMILES): Cc1cc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2cc1Cl
InChIKey: LIKSGJKEDNKMAF-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.31, ALogP 0.67, HBA 9, HBD 4, PSA 129.45, QED 0.44
Compound (SMILES): O=C1CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: XDIHVUHQAPOHKV-RZJQWKCISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 705.21, ALogP 5.21, HBA 7, HBD 4, PSA 130.77, QED 0.12
Compound (SMILES): CN1C(=O)N(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C(C)(C)C1=O
InChIKey: HABYXVNLBFTCAL-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 504.97, ALogP 1.62, HBA 7, HBD 4, PSA 130.77, QED 0.46
Compound (SMILES): CCN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIKey: OKQVIDODFGYTAX-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.94, ALogP 1.23, HBA 7, HBD 4, PSA 130.77, QED 0.45
Compound (SMILES): CC(C)N1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIKey: UDKYFCCRHLNGBQ-ZXGKGEBGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 504.97, ALogP 1.62, HBA 7, HBD 4, PSA 130.77, QED 0.44
Compound (SMILES): CN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIKey: ACNGZALWLPISRY-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 476.91, ALogP 0.84, HBA 7, HBD 4, PSA 130.77, QED 0.47
Compound (SMILES): CCOC(=O)CNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5nc6ccccc6nc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: JYHUASBFLUERAB-WSDFUILTSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09810
Assay: Inhibition of TPH-1-mediated serotonin biosynthesis in rat RBL2H3 cells after 48 hrs by RP-HPLC analysis
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 625.9, ALogP 7.98, HBA 5, HBD 1, PSA 81.18, QED 0.28
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.Cl
InChIKey: IWKKRNUVSHNOBS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.54, ALogP 3.31, HBA 8, HBD 2, PSA 107.49, QED 0.52
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.Cl
InChIKey: WDWFTZSOSPERQG-JKLZSTNZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 509.54, ALogP 2.28, HBA 9, HBD 3, PSA 127.72, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(Nc2ccc(-c3ccccc3)cc2)c2cccnc2n(O)c1=O
InChIKey: AWYQUOUGSSXBJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 498.49, ALogP 5.25, HBA 6, HBD 3, PSA 96.25, QED 0.28
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(Nc2ccc3c(c2)Cc2ccccc2-3)c2cccnc2n(O)c1=O
InChIKey: PXMNFKGEBDWRPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 510.5, ALogP 5.16, HBA 6, HBD 3, PSA 96.25, QED 0.28
Compound (SMILES): N#Cc1ccc(-c2ccc(Nc3c(C(=O)NCc4ccc(F)cc4F)c(=O)n(O)c4ncccc34)cc2)cc1
InChIKey: KBTVEPPDYRGEMY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 523.5, ALogP 5.12, HBA 7, HBD 3, PSA 120.04, QED 0.27
Compound (SMILES): Nc1ccc(-c2ccc(Nc3c(C(=O)NCc4ccc(F)cc4F)c(=O)n(O)c4ncccc34)cc2)cc1
InChIKey: LEFMOCIIAUSTEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 513.5, ALogP 4.83, HBA 7, HBD 4, PSA 122.27, QED 0.19
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(Nc2ccccc2)c2cccnc2n(O)c1=O
InChIKey: IRPZQQHAKKRNFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 422.39, ALogP 3.59, HBA 6, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): CNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: DAGGPXCVTHILQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 360.32, ALogP 1.88, HBA 6, HBD 3, PSA 96.25, QED 0.62
Compound (SMILES): CN(C)c1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: ASEXNKRCRNNLIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 374.35, ALogP 1.91, HBA 6, HBD 2, PSA 87.46, QED 0.68
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(N2CCOCC2)c2cccnc2n(O)c1=O
InChIKey: SBNAAEROWMQIMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 416.38, ALogP 1.68, HBA 7, HBD 2, PSA 96.69, QED 0.63
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(NC2CCCCCC2)c2cccnc2n(O)c1=O
InChIKey: YBNUHQGDORYJDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 442.47, ALogP 3.98, HBA 6, HBD 3, PSA 96.25, QED 0.41
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(NCCc2ccccc2)c2cccnc2n(O)c1=O
InChIKey: VRSQDYGQBDQDNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.45, ALogP 3.5, HBA 6, HBD 3, PSA 96.25, QED 0.37
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(NCCCCc2ccccc2)c2cccnc2n(O)c1=O
InChIKey: NCKYWPCTPQKEGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 478.5, ALogP 4.28, HBA 6, HBD 3, PSA 96.25, QED 0.25
Compound (SMILES): CCCCCNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: DQKOWMCDABEXCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 416.43, ALogP 3.44, HBA 6, HBD 3, PSA 96.25, QED 0.39
Compound (SMILES): CC(C)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: ALGQPTBSZITRPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.37, ALogP 2.66, HBA 6, HBD 3, PSA 96.25, QED 0.58
Compound (SMILES): NCCNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: PXUQFKMTYMCSLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 389.36, ALogP 1.21, HBA 7, HBD 4, PSA 122.27, QED 0.47
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(NCCO)c2cccnc2n(O)c1=O
InChIKey: SZDUMESFJUYZDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 390.35, ALogP 1.25, HBA 7, HBD 4, PSA 116.48, QED 0.47
Compound (SMILES): CC(=O)OCCNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: XYTRSOQFDCSKJO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 432.38, ALogP 1.82, HBA 8, HBD 3, PSA 122.55, QED 0.3
Compound (SMILES): COC(=O)CNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: DPDVGSIUVKMEDW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.36, ALogP 1.43, HBA 8, HBD 3, PSA 122.55, QED 0.41
Compound (SMILES): COC(=O)[C@H](C)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: UUAXQOKZCIDQKY-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 432.38, ALogP 1.82, HBA 8, HBD 3, PSA 122.55, QED 0.4
Compound (SMILES): COC(=O)[C@@H](C)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: UUAXQOKZCIDQKY-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 432.38, ALogP 1.82, HBA 8, HBD 3, PSA 122.55, QED 0.4
Compound (SMILES): COC(=O)[C@@H](Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12)c1ccccc1
InChIKey: CRXZLZPFZKAGOW-FQEVSTJZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 494.45, ALogP 3.17, HBA 8, HBD 3, PSA 122.55, QED 0.27
Compound (SMILES): COC(=O)[C@H](Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12)c1ccccc1
InChIKey: CRXZLZPFZKAGOW-HXUWFJFHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 494.45, ALogP 3.17, HBA 8, HBD 3, PSA 122.55, QED 0.27
Compound (SMILES): COC(=O)[C@H](CO)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: KKXUGWNQQBJUKF-AWEZNQCLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 448.38, ALogP 0.79, HBA 9, HBD 4, PSA 142.78, QED 0.31
Compound (SMILES): COC(=O)[C@@H](CO)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: KKXUGWNQQBJUKF-CQSZACIVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 448.38, ALogP 0.79, HBA 9, HBD 4, PSA 142.78, QED 0.31
Compound (SMILES): CCOC(=O)[C@@H]1CCCN1c1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: PUNLCXWEMBRSKM-KRWDZBQOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 472.45, ALogP 2.37, HBA 8, HBD 2, PSA 113.76, QED 0.42
Compound (SMILES): Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: BFBJCHADKLXZFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.29, ALogP 1.42, HBA 6, HBD 3, PSA 110.24, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2 (unknown origin)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccccc4)c3c(=O)n12
InChIKey: KCERDJVEAQJEHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 542.6, ALogP 3.67, HBA 10, HBD 1, PSA 142.31, QED 0.33
Compound (SMILES): COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: VJVZWYZYRMKOCG-HKBQPEDESA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Inhibition of Influenza A virus (A/PR 8/34 (H1N1)) hemagglutinin transfected in human HeLa cells assessed as reduction in low pH-indued polykaryon formation preincubated for 15 mins followed by pH 5.2 buffer addition and measured after 5 mins by giemsa staining based microscopic analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 660.79, ALogP 4.96, HBA 7, HBD 2, PSA 117.28, QED 0.26
Compound (SMILES): CC(C)(C)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O
InChIKey: HQLORQSFRBMAJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 4.05, HBA 5, HBD 2, PSA 79.9, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: KVMUMOWQTHCCIP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.35, ALogP 4.29, HBA 6, HBD 3, PSA 100.13, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(N3CCOCC3)cc(O)c12
InChIKey: JXEJTHPNNOJYJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.35, ALogP 2.41, HBA 7, HBD 3, PSA 103.37, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: FWOOGPCZLWYLMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.36, ALogP 4.59, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): CC(C)(C)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: WTNDOSZGNAWZFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.35, ALogP 4.05, HBA 5, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(N3CCOCC3)cc(O)c12
InChIKey: LZGFSHUZJKAICY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.35, ALogP 2.71, HBA 6, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: LHIIZENBGYHAND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.36, ALogP 4.88, HBA 4, HBD 1, PSA 59.67, QED 0.56
Compound (SMILES): CC(C)(C)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: KQCRAXNJLPZBBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.35, ALogP 4.34, HBA 4, HBD 1, PSA 59.67, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(N3CCOCC3)cc(O)c12
InChIKey: QLCYMYHLQRGYAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.35, ALogP 3, HBA 5, HBD 1, PSA 62.91, QED 0.79
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(OCc3ccc(F)cc3)cc(O)c21
InChIKey: RBJBEODRUMALFL-FQEVSTJZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.37, ALogP 4.52, HBA 5, HBD 2, PSA 75.99, QED 0.7
Compound (SMILES): CC(C)(C)Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: HEIPREYWGRKZOO-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.36, ALogP 3.98, HBA 5, HBD 2, PSA 75.99, QED 0.87
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: LCMXXHLOTATESL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.36, ALogP 4.59, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): CC(C)(C)Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: DJWGAJLZNNITMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 4.05, HBA 5, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(N3CCOCC3)cc(O)c12
InChIKey: DQIWDDWTTROUFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.35, ALogP 2.71, HBA 6, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): O=c1c(O)c(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)O3)oc2cc(O)cc(O)c12
InChIKey: RXBOXTWQCURVQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.45, ALogP 5.25, HBA 7, HBD 3, PSA 109.36, QED 0.33
Compound (SMILES): O=c1c(OCc2ccc(F)cc2)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: FYKCPSCQGOGVBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.38
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(OCc3ccc(F)cc3)c12
InChIKey: FYTSIRGWQSJONU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.38
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(OCc3ccc(F)cc3)c2)oc2cc(O)cc(O)c12
InChIKey: GLEDLKNTBJPOCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.4
Compound (SMILES): O=c1c(O)c(-c2ccc(OCc3ccc(F)cc3)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: ZMXJGHAPPHTBJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.4
Compound (SMILES): FC(F)(F)c1cccc(Nc2cccnc2)c1
InChIKey: YISYQFOQHWMPQO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 238.21, ALogP 3.84, HBA 2, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): FC(F)(F)c1cccc(Nc2ccncc2)c1
InChIKey: QZDTUSQGLFPXCU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 238.21, ALogP 3.84, HBA 2, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): Nc1ccc2c(c1)[nH]c1cc(C(F)(F)F)ccc12
InChIKey: BQQQPQIBKHLDDY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 250.22, ALogP 3.92, HBA 1, HBD 2, PSA 41.81, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2c(c1)[nH]c1cc(C(F)(F)F)ccc12
InChIKey: NVDIGLZKFPHVSV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 292.26, ALogP 4.3, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3cc(C(F)(F)F)ccc3c2c1
InChIKey: JJRBDOATCXEQPD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 280.2, ALogP 4.25, HBA 2, HBD 1, PSA 58.93, QED 0.53
Compound (SMILES): Nc1ccc2[nH]c3cc(C(F)(F)F)ccc3c2c1
InChIKey: QUIFASROXWMLQR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 250.22, ALogP 3.92, HBA 1, HBD 2, PSA 41.81, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2cccc(C(F)(F)F)c2)c1
InChIKey: VUYHCYDTEYKDQD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 282.22, ALogP 4.36, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): Nc1cccc(Nc2cccc(C(F)(F)F)c2)c1
InChIKey: DONFPAQSRAQSRO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 252.24, ALogP 4.03, HBA 2, HBD 2, PSA 38.05, QED 0.79
Compound (SMILES): NC(=O)Nc1cccc(Nc2cccc(C(F)(F)F)c2)c1
InChIKey: WLHGTPRHXUNYHW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 295.26, ALogP 3.94, HBA 2, HBD 3, PSA 67.15, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: UDHNPQBBLGONPJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 282.22, ALogP 4.36, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): Nc1ccc(Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: RLSWUJMSGCGUOS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 252.24, ALogP 4.03, HBA 2, HBD 2, PSA 38.05, QED 0.79
Compound (SMILES): NC(=O)Nc1ccc(Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: ZNGUZFZJRPQWCW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 295.26, ALogP 3.94, HBA 2, HBD 3, PSA 67.15, QED 0.8
Compound (SMILES): O=C1CCc2cc(Nc3cccc(C(F)(F)F)c3)ccc2N1
InChIKey: NWKSMUGLLMMCKF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 306.29, ALogP 4.33, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C1CCc2cc(Oc3cccc(C(F)(F)F)c3)ccc2N1
InChIKey: CVCOXCKUXIVJDZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.27, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=C1CCc2cc(Sc3cccc(C(F)(F)F)c3)ccc2N1
InChIKey: GHGJVIWJSHIOKC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 323.34, ALogP 4.74, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C1CCc2cc(Nc3ccc(C(F)(F)F)cc3)ccc2N1
InChIKey: AQGGXHGNMLDHOQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 306.29, ALogP 4.33, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C1CCc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2N1
InChIKey: QXOFWMKNTLWJPD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 307.27, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=C1CCc2cc(Sc3ccc(C(F)(F)F)cc3)ccc2N1
InChIKey: OOCLGDLXOWHTKP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 323.34, ALogP 4.74, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C1CCc2cc(Nc3ccccc3C(F)(F)F)ccc2N1
InChIKey: YWPUDBSUTSQHEK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 306.29, ALogP 4.33, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C1CCc2cc(Nc3ccccc3)ccc2N1
InChIKey: YNUSLFFRSICKPG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 238.29, ALogP 3.31, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCc1cccc(Nc2ccc3c(c2)CCC(=O)N3)c1
InChIKey: DFRFQWLZODPLGT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 266.34, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC(C)c1cccc(Nc2ccc3c(c2)CCC(=O)N3)c1
InChIKey: QEPKMQCKSTVFSQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 280.37, ALogP 4.44, HBA 2, HBD 2, PSA 41.13, QED 0.87