lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn2cc(-c3ccc(O)c(O)c3O)nc2s1
InChIKey: UAMAHXVQDCGFBA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in mouse RAW264.7 cells by Griess assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 262.29, ALogP 2.49, HBA 6, HBD 3, PSA 77.99, QED 0.59
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCc1ccccn1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: OIXCGPYMAZCOHK-PYCFMQQDSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 160.6 nM (pChEMBL 6.789999961853027)
Descriptors: MW 430.48, ALogP 4.03, HBA 3, HBD 3, PSA 86.88, QED 0.55
Compound (SMILES): CCN(CC)CCCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: NMGSBNKYPAIWOG-PYCFMQQDSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 438.55, ALogP 4.12, HBA 3, HBD 3, PSA 77.23, QED 0.45
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCCN1CCOCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: MWDKQVZICDCEDA-PYCFMQQDSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.53, ALogP 3.11, HBA 4, HBD 3, PSA 86.46, QED 0.48
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCCN1CCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: JEGKVDSRNBUXAN-PYCFMQQDSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.53, ALogP 3.88, HBA 3, HBD 3, PSA 77.23, QED 0.49
Compound (SMILES): CCN(CC)CC(O)CNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: SANPFBFWRPCKIY-PYCFMQQDSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 454.55, ALogP 3.09, HBA 4, HBD 4, PSA 97.46, QED 0.48
Compound (SMILES): Cc1[nH]c2c(c1C(=O)N1CCOCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: IVQYCPCHHYNLKB-CYVLTUHYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.43, ALogP 3.13, HBA 3, HBD 2, PSA 74.43, QED 0.73
Compound (SMILES): Cc1[nH]c2c(c1C(=O)N1CCC(N3CCCCC3)CC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: HDZYCUZNQKCOGY-DAFNUICNSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 476.6, ALogP 4.75, HBA 3, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): Cc1[nH]c2c(c1C(=O)N1CCC[C@H]1CN1CCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: VWWPJZRYGAVMKS-FCFMXISVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 118.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 462.57, ALogP 4.36, HBA 3, HBD 2, PSA 68.44, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: ZNFMAXYFBGIDKY-FXBPSFAMSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 451.53, ALogP 3.5, HBA 5, HBD 3, PSA 120.37, QED 0.34
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(C(=O)OC)cc21
InChIKey: VCECKSYNSONJGB-PYCFMQQDSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 464.57, ALogP 3.38, HBA 5, HBD 3, PSA 103.53, QED 0.43
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc21
InChIKey: HMUKVPJLLHVYSZ-DAFNUICNSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 395.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 541.72, ALogP 3.62, HBA 5, HBD 3, PSA 114.61, QED 0.4
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2cccc(F)c21
InChIKey: JFEOOCHKSAOHLZ-SILNSSARSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.52, ALogP 3.73, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2c(F)cccc21
InChIKey: AKEDBCQYOCYZDX-SILNSSARSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 260.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.52, ALogP 3.73, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCN1CCOCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: KSXXLYFDRDYXJK-FXBPSFAMSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 438.5, ALogP 2.72, HBA 4, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCN1CCCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: NUAJOPNJJAYNJG-PYCFMQQDSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 436.53, ALogP 3.88, HBA 3, HBD 3, PSA 77.23, QED 0.64
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCN1CCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: QXUCXWRNTARBGK-FXBPSFAMSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.5, ALogP 3.49, HBA 3, HBD 3, PSA 77.23, QED 0.66
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCN(C)C)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: CARLZFLTQJQGIP-CYVLTUHYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 396.47, ALogP 2.95, HBA 3, HBD 3, PSA 77.23, QED 0.7
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCO)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: GWQQUSRBNJRKLG-LGMDPLHJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 369.4, ALogP 2.38, HBA 3, HBD 4, PSA 94.22, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccccc21
InChIKey: XGMYYQGDFNTKKV-UZYVYHOESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 406.53, ALogP 3.59, HBA 3, HBD 3, PSA 77.23, QED 0.64
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(Cl)cc21
InChIKey: PETGNDYNMCNUKJ-FXBPSFAMSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.98, ALogP 4.25, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(Br)cc21
InChIKey: NXQOLSZAEQSUKO-FXBPSFAMSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 485.43, ALogP 4.36, HBA 3, HBD 3, PSA 77.23, QED 0.53
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(C)cc21
InChIKey: QQGKEHCROAPVMW-PYCFMQQDSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 420.56, ALogP 3.9, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(OC)cc21
InChIKey: WVQLFBCBFOFRHN-PYCFMQQDSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 436.56, ALogP 3.6, HBA 4, HBD 3, PSA 86.46, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)c1nc(N)c(C(=O)NCCC(=O)N2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CC2)nc1N
InChIKey: GMECKBIBYMNMBA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorescence plate reader analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 766.76, ALogP 2.32, HBA 13, HBD 6, PSA 258.26, QED 0.12
Compound (SMILES): Nc1nc(C(=O)N2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CC2)c(N)nc1C(=O)N1CCCC1
InChIKey: JASUYRSWGSPWAS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorescence plate reader analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 693.66, ALogP 2.52, HBA 12, HBD 4, PSA 220.37, QED 0.2
Compound (SMILES): CN(C)c1ncc(N2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CC2)nc1C#N
InChIKey: LVPLMOLWCRLVEQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorescence plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 606.58, ALogP 3.42, HBA 11, HBD 2, PSA 157.98, QED 0.29
Compound (SMILES): N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: GWRAQHGIJHUVNF-QNGWXLTQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 946.91, ALogP 5.92, HBA 14, HBD 6, PSA 253.35, QED 0.03
Compound (SMILES): CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1
InChIKey: KOKVBPPBCOHJCU-XNBWIAOKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as [14-C]AMG uptake preincubated for 10 mins followed by [14-C]AMG addition measured after 120 mins by liquid scintillation counting
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.47, ALogP 1.77, HBA 6, HBD 4, PSA 95.08, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3[nH]nc(C)c3c2)c1
InChIKey: YFBPGSDPFRCNOY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 in presence of 20 uM ATP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 266.3, ALogP 2.89, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): CC(=O)Nc1nccc(-c2c(-c3ccccc3)noc2C)n1
InChIKey: ZXRPUDIWHVWKAR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta in presence of 20 uM ATP
Measurement: IC50 = 838.4 nM (pChEMBL 6.079999923706055)
Descriptors: MW 294.31, ALogP 3.07, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C1C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
InChIKey: NVNSXBXKNMWKEJ-UHFFFAOYSA-N
Target: Serine protease HTRA2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O43464
Assay: Inhibition of recombinant human HTRA2 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 495.52, ALogP 5.6, HBA 6, HBD 0, PSA 96.9, QED 0.12
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O.O=S(=O)(O)c1ccccc1
InChIKey: LKLWTLXTOVZFAE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Reversible inhibition of FAK kinase domain (amino acid 410-689) (unknown origin) assessed as inhibition of Phosphorylation of p(Glu/Tyr) by spectrophotometry
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc(-c4cnco4)cc3)nn2)CC1
InChIKey: TYJMYUYKJNIAGF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from cloned human dopamine D3 receptor
Measurement: Ki = 134.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 458.57, ALogP 4.21, HBA 8, HBD 0, PSA 72.45, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3cccnc3)nn2)CC1
InChIKey: HUFKKUQWYKMUNC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from cloned human dopamine D3 receptor
Measurement: Ki = 132.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 392.51, ALogP 2.95, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc(N)cc3)nn2)CC1
InChIKey: XVXBOIQGBDSZFQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from cloned human dopamine D3 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 406.53, ALogP 3.14, HBA 7, HBD 1, PSA 72.44, QED 0.46
Compound (SMILES): COc1ccc(-c2cn(CCCCN3CCN(c4ccccc4OC)CC3)nn2)cc1
InChIKey: HJOOPOPFMHOXPP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from cloned human dopamine D3 receptor
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.55, ALogP 3.56, HBA 7, HBD 0, PSA 55.65, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc(Br)cc3)nn2)CC1
InChIKey: JVNXUQVOPMMEKB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from cloned human dopamine D3 receptor
Measurement: Ki = 110.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.42, ALogP 4.32, HBA 6, HBD 0, PSA 46.42, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccccc3)nn2)CC1
InChIKey: YIYVRBYUJQVAJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from cloned human dopamine D3 receptor
Measurement: Ki = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 391.52, ALogP 3.56, HBA 6, HBD 0, PSA 46.42, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(SCc2ccccc2)c2nonc12
InChIKey: XEAGLFCHDKJWSY-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.3, ALogP 3.42, HBA 6, HBD 0, PSA 82.06, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccccc2)c2nonc12
InChIKey: OSZUOJOLBOOODG-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 273.27, ALogP 3.28, HBA 6, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c2nonc12
InChIKey: ZJIWLIYXWOPEDX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 S167A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 291.26, ALogP 3.42, HBA 6, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1cccc(C(F)(F)F)c1
InChIKey: ZMSNARUZUICOMA-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Wolbachia sp. subsp. Brugia malayi (strain TRS)
UniProt: Q5GSR3
Assay: Inhibition of C-terminal His-tagged Wolbachia PBGS using 5-ALA as substrate
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: WHSUUZXAOAGSJL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 698.64, ALogP 5.81, HBA 7, HBD 7, PSA 194.21, QED 0.09
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIKey: WEUKZLZVXHNRLW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 888.63, ALogP 4.27, HBA 10, HBD 12, PSA 329.5, QED 0.08
Compound (SMILES): O=C1NCC(c2ccc(Cl)c(Cl)c2)C1c1ccc(Cl)cc1
InChIKey: IJNVPBUKXATNNR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 2033 nM (pChEMBL 5.690000057220459)
Descriptors: MW 340.64, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C1NCC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIKey: BKSQHIKAUPPMAY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 5176 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.19, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIKey: MLLKPBZCMWKIND-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 306.19, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2ccc(Cl)c(Cl)c2)C1c1ccc(Cl)c(Cl)c1
InChIKey: LUQRHZHXLQQJTM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 990.3 nM (pChEMBL 6)
Descriptors: MW 375.08, ALogP 5.3, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): O=C1NCC(c2ccc(Cl)cc2)C1c1ccc(Cl)c(Cl)c1
InChIKey: HTKNCQZCINRNGM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 340.64, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C1NCC(c2cccc(Cl)c2)C1c1ccc(Cl)c(Cl)c1
InChIKey: KVVQAOOISUGMSL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 2745 nM (pChEMBL 5.559999942779541)
Descriptors: MW 340.64, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C1NCC(c2ccccc2Cl)C1c1ccc(Cl)c(Cl)c1
InChIKey: UUNYJDCLTZOEDK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 2521 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.64, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C1NCC(c2ccc(Cl)c(Cl)c2)C1c1ccccc1Cl
InChIKey: DARUNLRORREIKV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 509.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 340.64, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C1NCC(c2ccc(Cl)cc2)C1c1ccccc1Cl
InChIKey: KECBOARJOOAZSP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.19, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2ccc(Cl)c(Cl)c2)C1c1cccc(Cl)c1
InChIKey: XOMFYIZXAHTPCL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 384.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.64, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C1NCC(c2ccc(Cl)cc2)C1c1cccc(Cl)c1
InChIKey: HAUQQZNNDHTKIA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 3825 nM (pChEMBL 5.420000076293945)
Descriptors: MW 306.19, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2ccc(Cl)c(Cl)c2)C1c1ccccc1
InChIKey: LTOCWIOHTZQZEL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 865.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 306.19, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1NCC(c2ccc(Cl)c(Cl)c2)C1c1ccc2ccccc2c1
InChIKey: YHCGXHXZKOJYFY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 482.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 356.25, ALogP 5.14, HBA 1, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): O=C1NCC(c2ccc(Cl)cc2)C1c1ccc2ccccc2c1
InChIKey: JFHFWAQIJRRGSM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells
Measurement: IC50 = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 321.81, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C1CCc2cc(OCc3cccc(Cl)c3)ccc2N1
InChIKey: ZOOFQUITRAUISA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.75, ALogP 3.8, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C1CCc2cc(OCc3cccc(Br)c3)ccc2N1
InChIKey: ILXPMSORJOKCBQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 332.2, ALogP 3.91, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C1CCc2cc(OCCc3ccccc3)ccc2N1
InChIKey: MMJBZBLQNNAVCU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.33, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C1CCc2cc(OCCCc3ccccc3)ccc2N1
InChIKey: OWCOIDFFIHFSGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 281.35, ALogP 3.58, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C1CCc2ccc(OCc3cccc(Cl)c3)cc2N1
InChIKey: YODAVEOGBVTERT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 14.27 nM (pChEMBL 7.849999904632568)
Descriptors: MW 287.75, ALogP 3.8, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C1CCc2ccc(OCc3cccc(Br)c3)cc2N1
InChIKey: MHQJPPPGGALWQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 332.2, ALogP 3.91, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C1CCc2ccc(OCCc3ccccc3)cc2N1
InChIKey: YUQYMYYOEMMPMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 267.33, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C1CCc2ccc(OCCCc3ccccc3)cc2N1
InChIKey: FCNRKSJOVWUYPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.36, ALogP 3.58, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C[C@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1N)c1ccccc1
InChIKey: STCDDFFHVOKLJM-LBPRGKRZSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 3, PSA 101.13, QED 0.66
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1N)c1ccc(Cl)cc1
InChIKey: QSCTUHMIAWVPOA-LLVKDONJSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.82, ALogP 4.25, HBA 5, HBD 3, PSA 101.13, QED 0.62
Compound (SMILES): C[C@H](c1ccccc1)N(C)c1nc(-c2cccc(C(=O)O)c2)cnc1N
InChIKey: PTXWQOZTCITZIR-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 3.62, HBA 5, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): C[C@@H](Oc1nc(-c2cccc(C(=O)O)c2)cnc1N)c1ccccc1
InChIKey: PZNIRCZONXUEPF-GFCCVEGCSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 3.56, HBA 5, HBD 2, PSA 98.33, QED 0.74
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1N)C1CCCCC1
InChIKey: AFFMWKAYXLJTRP-GFCCVEGCSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 340.43, ALogP 3.8, HBA 5, HBD 3, PSA 101.13, QED 0.76
Compound (SMILES): Nc1ncc(-c2cccc(C(=O)O)c2)nc1NCC1CCCC1
InChIKey: CNAGFQOFYLWYGN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 312.37, ALogP 3.03, HBA 5, HBD 3, PSA 101.13, QED 0.78
Compound (SMILES): COCCNc1nc(-c2cccc(C(=O)O)c2)cnc1N
InChIKey: XAHXXCJVAGRPDA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.31, ALogP 1.48, HBA 6, HBD 3, PSA 110.36, QED 0.69
Compound (SMILES): C[C@@H](Nc1cc(-c2cccc(C(=O)O)c2)cnc1N)c1ccccc1
InChIKey: JMGOQTLTMHGRMH-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 333.39, ALogP 4.2, HBA 4, HBD 3, PSA 88.24, QED 0.65
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)ccc1N)c1ccccc1
InChIKey: HEJGPHKQJOZTKI-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 4.2, HBA 4, HBD 3, PSA 88.24, QED 0.65
Compound (SMILES): C[C@@H](Nc1cncc(-c2cccc(C(=O)O)c2)n1)c1ccccc1
InChIKey: MWBMIZASPIWMIT-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 4.01, HBA 4, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1O)c1ccccc1
InChIKey: IVYRBSSAPBRHOZ-GFCCVEGCSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 3.72, HBA 5, HBD 3, PSA 95.34, QED 0.66
Compound (SMILES): CNc1ncc(-c2cccc(C(=O)O)c2)nc1N[C@H](C)c1ccccc1
InChIKey: NRUYOXKOMBELMP-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 4.06, HBA 5, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): CC(=O)Nc1ncc(-c2cccc(C(=O)O)c2)nc1N[C@H](C)c1ccccc1
InChIKey: IJFUSRTYXKAEBH-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.42, ALogP 3.97, HBA 5, HBD 3, PSA 104.21, QED 0.6
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1NS(C)(=O)=O)c1ccccc1
InChIKey: GGAKYZDVSFEUAZ-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 412.47, ALogP 3.39, HBA 6, HBD 3, PSA 121.28, QED 0.54
Compound (SMILES): Cc1nc(N)c(N[C@H](C)c2ccccc2)nc1-c1cccc(C(=O)O)c1
InChIKey: GGWLVTMJKAUOCC-GFCCVEGCSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 3.91, HBA 5, HBD 3, PSA 101.13, QED 0.65
Compound (SMILES): C[C@@H](Nc1nc(-c2csc(C(=O)O)c2)cnc1N)c1ccccc1
InChIKey: YFLYEBVFXCKBQS-SNVBAGLBSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 340.41, ALogP 3.66, HBA 6, HBD 3, PSA 101.13, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1cnc(N)c(N[C@H](C)c2ccccc2)n1
InChIKey: YGUARMWPZRIABU-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 3.91, HBA 5, HBD 3, PSA 101.13, QED 0.65
Compound (SMILES): Cc1ccc(-c2cnc(N)c(N[C@H](C)c3ccccc3)n2)cc1C(=O)O
InChIKey: HDOMNNGFFVOCRA-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 348.41, ALogP 3.91, HBA 5, HBD 3, PSA 101.13, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)cc(-c2cnc(N)c(N[C@H](C)c3ccccc3)n2)c1
InChIKey: YHOZUAHPPJGNAH-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 348.41, ALogP 3.91, HBA 5, HBD 3, PSA 101.13, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1cnc(N)c(N[C@H](C)c2ccccc2)n1
InChIKey: REHTYBODXHEKHH-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 348.41, ALogP 3.91, HBA 5, HBD 3, PSA 101.13, QED 0.65
Compound (SMILES): CC(C)c1ccc(C(=O)O)cc1-c1cnc(N)c(N[C@H](C)c2ccccc2)n1
InChIKey: FSRNNSMQOQPDRT-CQSZACIVSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.46, ALogP 4.72, HBA 5, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): COc1ccc(C(=O)O)cc1-c1cnc(N)c(N[C@H](C)c2ccccc2)n1
InChIKey: IPPCFMZAQYUQPP-GFCCVEGCSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.41, ALogP 3.61, HBA 6, HBD 3, PSA 110.36, QED 0.61
Compound (SMILES): C[C@@H](Nc1nc(-c2cc(C(=O)O)ccc2Cl)cnc1N)c1ccccc1
InChIKey: NKUNTWSMUIPKSU-LLVKDONJSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.82, ALogP 4.25, HBA 5, HBD 3, PSA 101.13, QED 0.62
Compound (SMILES): Nc1ncc(-c2cccc(C(=O)O)c2)nc1NCc1ccccc1
InChIKey: BHODNZGDUOGUGS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 320.35, ALogP 3.04, HBA 5, HBD 3, PSA 101.13, QED 0.67
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1N)c1ccccc1
InChIKey: STCDDFFHVOKLJM-GFCCVEGCSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 3, PSA 101.13, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(-c2cnc(N)c(N[C@H](C)c3ccccc3)n2)c1
InChIKey: ZBGSTBDOVHSUIJ-CQSZACIVSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 4.08, HBA 6, HBD 2, PSA 90.13, QED 0.64
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(N)=O)c2)cnc1N)c1ccccc1
InChIKey: FZFWYJMLKPAXBM-GFCCVEGCSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 3, HBA 5, HBD 3, PSA 106.92, QED 0.67
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(C(=O)NS(C)(=O)=O)c2)cnc1N)c1ccccc1
InChIKey: YBXVHPJOTYOWNB-CYBMUJFWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 411.49, ALogP 2.59, HBA 7, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): C[C@@H](Nc1nc(-c2ccnc(C(=O)O)c2)cnc1N)c1ccccc1
InChIKey: FHEKZRXHUQDBNU-LLVKDONJSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 335.37, ALogP 2.99, HBA 6, HBD 3, PSA 114.02, QED 0.66
Compound (SMILES): C[C@@H](Nc1nc(-c2ccccc2C(=O)O)cnc1N)c1ccccc1
InChIKey: OSYVNAQATFTZLQ-GFCCVEGCSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 3, PSA 101.13, QED 0.66
Compound (SMILES): C[C@@H](Nc1nc(-c2ccc(C(=O)O)cc2)cnc1N)c1ccccc1
InChIKey: QAVFLBIUQGWUFC-GFCCVEGCSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 3, PSA 101.13, QED 0.66
Compound (SMILES): C[C@@H](Nc1nc(-c2ccc(C(=O)O)c(O)c2)cnc1N)c1ccccc1
InChIKey: CFMRRNWKLDNQFO-LLVKDONJSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 3.3, HBA 6, HBD 4, PSA 121.36, QED 0.56
Compound (SMILES): C[C@@H](Nc1nc(-n2cc(C(=O)O)cn2)cnc1N)c1ccccc1
InChIKey: PQAWWYNRMSWYKC-SNVBAGLBSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.34, ALogP 2.12, HBA 7, HBD 3, PSA 118.95, QED 0.66
Compound (SMILES): Cc1csc(Nc2ncccc2OCc2ccccc2)n1
InChIKey: LPJWCRSWBACCSH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 297.38, ALogP 4.17, HBA 5, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccc(F)cc1
InChIKey: HSOYFUMYVDSCGZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.47, ALogP 4.49, HBA 6, HBD 1, PSA 81.4, QED 0.51
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)Oc1cccc(F)c1
InChIKey: KBAAEYOQCPYYAV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 427.44, ALogP 4.35, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): CCOC(=O)NC1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc21
InChIKey: YIIAEOSGRYXGSO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.41, ALogP 3.17, HBA 6, HBD 1, PSA 81.4, QED 0.78
Compound (SMILES): CCOC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc21
InChIKey: YIIAEOSGRYXGSO-GOSISDBHSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.41, ALogP 3.17, HBA 6, HBD 1, PSA 81.4, QED 0.78
Compound (SMILES): CCOC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc21
InChIKey: YIIAEOSGRYXGSO-SFHVURJKSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.41, ALogP 3.17, HBA 6, HBD 1, PSA 81.4, QED 0.78
Compound (SMILES): CCOC(=O)NC1N=C(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc21
InChIKey: LWEODHHVWRXEBT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.85, ALogP 3.82, HBA 6, HBD 1, PSA 81.4, QED 0.73
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2N
InChIKey: DNOFIMKPVZWRJA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.34, ALogP 2.38, HBA 5, HBD 1, PSA 69.09, QED 0.75
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)CCc1ccccc1
InChIKey: XJFOIGOFHXJCFG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 421.5, ALogP 4.17, HBA 5, HBD 1, PSA 72.17, QED 0.53
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)NCc1ccccc1
InChIKey: RATMGGWUORWQNG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.49, ALogP 3.92, HBA 5, HBD 2, PSA 84.2, QED 0.52