lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIKey: AWPGEMDEIDCXMW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.4, ALogP 3.8, HBA 6, HBD 0, PSA 79.76, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1
InChIKey: XTCOLZQEGQSACV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 362.4, ALogP 3.8, HBA 6, HBD 0, PSA 79.76, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)cn1
InChIKey: NSNLFHBIYLDZLA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 341.38, ALogP 2.66, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)c2ccccc2C1=O
InChIKey: WQINSVOOIJDOLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 205.17, ALogP 0.37, HBA 3, HBD 1, PSA 74.68, QED 0.71
Compound (SMILES): Cc1cc(N)nc(COC[C@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: FVCUZJIKIIWHJD-HNNXBMFYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 331.42, ALogP 1.32, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: FVCUZJIKIIWHJD-OAHLLOKOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 331.42, ALogP 1.32, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COCCOCc2cc(C)cc(N)n2)c1
InChIKey: RTFXDSAWXAMDCZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 2929 nM (pChEMBL 5.53000020980835)
Descriptors: MW 302.38, ALogP 1.99, HBA 6, HBD 2, PSA 96.28, QED 0.76
Compound (SMILES): Cc1cc(N)nc(COC[C@H](CCN)OCc2cc(C)cc(N)n2)c1
InChIKey: BXQXCGJXAWOXHN-INIZCTEOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 53222 nM (pChEMBL 4.269999980926514)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.63
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](CCN)OCc2cc(C)cc(N)n2)c1
InChIKey: BXQXCGJXAWOXHN-MRXNPFEDSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 31410 nM (pChEMBL 4.5)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.63
Compound (SMILES): Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: ZLWWYKPNQBCOKF-INIZCTEOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 10725 nM (pChEMBL 4.96999979019165)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.59
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](N)[C@@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-CZUORRHYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 1857 nM (pChEMBL 5.730000019073486)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-BBRMVZONSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 2262 nM (pChEMBL 5.650000095367432)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-XJKSGUPXSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 10996 nM (pChEMBL 4.960000038146973)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): CC/C=C1\OC(=O)c2c(C)cc(C)cc21
InChIKey: BHPQQTACMHYMAH-WZUFQYTHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 202.25, ALogP 3.22, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): CCC/C=C1\OC(=O)c2c(C)cc(C)cc21
InChIKey: LCBSEHSZZUTWLF-SDQBBNPISA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 216.28, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=C/c1ccccc1)OC2=O
InChIKey: MTPJSRQBSRRKGM-GDNBJRDFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 250.3, ALogP 3.97, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): O=C1O/C(=C\Cc2ccccc2)c2ccccc21
InChIKey: BEZYRANPMJKSGR-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 236.27, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): C=C1OC(=O)c2c(C)cc(C)cc21
InChIKey: WRSCLRSMKVXXCB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 174.2, ALogP 2.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): C=C1OC(=O)c2cc(C)c(Cl)cc21
InChIKey: AMXNPKDMNQCZHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 194.62, ALogP 2.79, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCc1ccccn1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: OIXCGPYMAZCOHK-PYCFMQQDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 167.2 nM (pChEMBL 6.78000020980835)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 330.3 nM (pChEMBL 6.480000019073486)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 112.4 nM (pChEMBL 6.949999809265137)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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)Nc2ccc(Cl)cc21
InChIKey: PETGNDYNMCNUKJ-FXBPSFAMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 436.56, ALogP 3.6, HBA 4, HBD 3, PSA 86.46, QED 0.58
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: 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 946.91, ALogP 5.92, HBA 14, HBD 6, PSA 253.35, QED 0.03
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3[nH]nc(C)c3c2)c1
InChIKey: YFBPGSDPFRCNOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Inhibition of human ERK8 in presence of 5 uM ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 266.3, ALogP 2.89, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc(-c4cnco4)cc3)nn2)CC1
InChIKey: TYJMYUYKJNIAGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from cloned human dopamine D2 receptor
Measurement: Ki = 136.6 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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from cloned human dopamine D2 receptor
Measurement: Ki = 181.5 nM (pChEMBL 6.739999771118164)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from cloned human dopamine D2 receptor
Measurement: Ki = 198.8 nM (pChEMBL 6.699999809265137)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from cloned human dopamine D2 receptor
Measurement: Ki = 211.7 nM (pChEMBL 6.670000076293945)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from cloned human dopamine D2 receptor
Measurement: Ki = 226.6 nM (pChEMBL 6.639999866485596)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from cloned human dopamine D2 receptor
Measurement: Ki = 228.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 391.52, ALogP 3.56, HBA 6, HBD 0, PSA 46.42, QED 0.55
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 full length recombinant human His-tagged IDO1 expressed in mouse LLTC cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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), Escherichia coli (strain K12)
UniProt: P0ACB2
Assay: Stimulation of Escherichia coli recombinant PBGS using 5-ALA as substrate
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
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: 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 = 3400 nM (pChEMBL 5.46999979019165)
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: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramin from human recombinant SERT over-expressed in HEK293 cells
Measurement: IC50 = 85.6 nM (pChEMBL 7.070000171661377)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramin from human recombinant SERT over-expressed in HEK293 cells
Measurement: IC50 = 99.2 nM (pChEMBL 7)
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)c(Cl)c1
InChIKey: KVVQAOOISUGMSL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramin from human recombinant SERT over-expressed in HEK293 cells
Measurement: IC50 = 3757 nM (pChEMBL 5.420000076293945)
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)C1c1ccc2ccccc2c1
InChIKey: YHCGXHXZKOJYFY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramin from human recombinant SERT over-expressed in HEK293 cells
Measurement: IC50 = 965.4 nM (pChEMBL 6.010000228881836)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramin from human recombinant SERT over-expressed in HEK293 cells
Measurement: IC50 = 6451 nM (pChEMBL 5.190000057220459)
Descriptors: MW 321.81, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCc3cccc(Cl)c3)cc2N1
InChIKey: YODAVEOGBVTERT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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] 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 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.2, ALogP 3.91, HBA 2, HBD 1, PSA 38.33, QED 0.93
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: 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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.82, ALogP 4.25, HBA 5, HBD 3, PSA 101.13, QED 0.62
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: 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 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: 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 = 3000 nM (pChEMBL 5.519999980926514)
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: 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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 312.37, ALogP 3.03, HBA 5, HBD 3, PSA 101.13, QED 0.78
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: 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 = 18000 nM (pChEMBL 4.75)
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: 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 = 25000 nM (pChEMBL 4.599999904632568)
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: 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 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: 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 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 348.41, ALogP 4.06, HBA 5, HBD 3, PSA 87.14, QED 0.62
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: 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 = 91000 nM (pChEMBL 4.039999961853027)
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: 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 = 50000 nM (pChEMBL 4.300000190734863)
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: 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 = 35000 nM (pChEMBL 4.460000038146973)
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: 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 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: 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 = 4000 nM (pChEMBL 5.400000095367432)
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: 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 = 2000 nM (pChEMBL 5.699999809265137)
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: 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 = 2000 nM (pChEMBL 5.699999809265137)
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: 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 = 2000 nM (pChEMBL 5.699999809265137)
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: 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 = 2000 nM (pChEMBL 5.699999809265137)
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: 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 = 12000 nM (pChEMBL 4.920000076293945)
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: 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 = 4000 nM (pChEMBL 5.400000095367432)
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(N)=O)c2)cnc1N)c1ccccc1
InChIKey: FZFWYJMLKPAXBM-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 > 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: 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 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: 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 = 24000 nM (pChEMBL 4.619999885559082)
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: 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): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccc(F)cc1
InChIKey: HSOYFUMYVDSCGZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.49, ALogP 3.92, HBA 5, HBD 2, PSA 84.2, QED 0.52
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NS(=O)(=O)Cc1ccccc1
InChIKey: UYCMQHUVWRGPNC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 443.53, ALogP 3.54, HBA 6, HBD 1, PSA 89.24, QED 0.51
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2CC(=O)NCc1ccccc1
InChIKey: UMYJLWPHQRXSOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.5, ALogP 4.17, HBA 5, HBD 1, PSA 72.17, QED 0.53
Compound (SMILES): Cc1nnc2n1-c1ccc([N+](=O)[O-])cc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
InChIKey: BTDOCEWVMOVHSS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.47, ALogP 4.26, HBA 8, HBD 1, PSA 124.54, QED 0.34
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
InChIKey: STQVKFGTBRGCGB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 457.92, ALogP 5.01, HBA 6, HBD 1, PSA 81.4, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)-n1c(C)nnc1C(NC(=O)OCc1ccccc1)N=C2c1ccccc1
InChIKey: PTRRKSRJGGHNOB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.5, ALogP 4.66, HBA 6, HBD 1, PSA 81.4, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(c1ccccc1)=NC(NC(=O)OCc1ccccc1)c1nnc(C)n1-2
InChIKey: GWZFTXQVWCWFJG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.5, ALogP 4.36, HBA 7, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): COc1ccccc1C1=NC(NC(=O)OCc2ccccc2)c2nnc(C)n2-c2ccccc21
InChIKey: LHMUNFGHBATRAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 4.36, HBA 7, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): COc1cccc(C2=NC(NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)c1
InChIKey: LNAXUPYBJSUPHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 453.5, ALogP 4.36, HBA 7, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): COc1ccc(C2=NC(NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)cc1
InChIKey: XLWCHJUWBZQWNQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.5, ALogP 4.36, HBA 7, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): Cc1ccc(C2=NC(NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)cc1
InChIKey: BEKOPBVWVAVPLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.5, ALogP 4.66, HBA 6, HBD 1, PSA 81.4, QED 0.5
Compound (SMILES): Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCC(=O)O
InChIKey: LWMQAANXGYCZIW-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.42, ALogP 1.71, HBA 6, HBD 3, PSA 109.14, QED 0.55
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(Br)c2)cc1)NO
InChIKey: YGTYRNSBOZPWFY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.26, ALogP 1.81, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(F)c2)cc1)NO
InChIKey: IVQNYNVXTUYYFR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 354.36, ALogP 1.19, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(OC(F)(F)F)c2)cc1)NO
InChIKey: RMRVSLSYZNRHKL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.37, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.44