lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCN(Cc1cccs1)C(=O)c1ccccc1OCc1ccccc1
InChIKey: AQAVZJKBBCGSGM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 366.49, ALogP 3.93, HBA 4, HBD 1, PSA 55.56, QED 0.66
Compound (SMILES): COc1ncc(-c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)cc2)cn1
InChIKey: UVCKCMMREWNFSX-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.53, ALogP 4.19, HBA 8, HBD 0, PSA 86.03, QED 0.37
Compound (SMILES): O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccncc2)cc1
InChIKey: ZFYLJRHNLKAHPV-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.52, ALogP 4.79, HBA 6, HBD 0, PSA 63.91, QED 0.39
Compound (SMILES): COc1ncccc1-c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
InChIKey: NGIZLVDUIAGJQR-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 455.54, ALogP 4.8, HBA 7, HBD 0, PSA 73.14, QED 0.35
Compound (SMILES): O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2cccnc2)cc1
InChIKey: LHBIUOYHJIXRST-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 425.52, ALogP 4.79, HBA 6, HBD 0, PSA 63.91, QED 0.39
Compound (SMILES): O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1
InChIKey: BRLBTOJQLXGOHO-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 424.53, ALogP 5.39, HBA 5, HBD 0, PSA 51.02, QED 0.37
Compound (SMILES): O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NCc2ccccc2)cc1
InChIKey: VMXGIQPEEZEPLM-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 453.57, ALogP 5.34, HBA 6, HBD 1, PSA 63.05, QED 0.34
Compound (SMILES): CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
InChIKey: RMLYDSUPMGBCJP-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.47, ALogP 3.77, HBA 6, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): CC(C)COC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
InChIKey: SRIMVHISFZVSTF-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 463.56, ALogP 4.93, HBA 7, HBD 1, PSA 89.35, QED 0.4
Compound (SMILES): O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CCCCC1
InChIKey: HFGRRUUFWKKTAF-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 473.6, ALogP 5.25, HBA 6, HBD 1, PSA 80.12, QED 0.4
Compound (SMILES): O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CCC1
InChIKey: ALKYXNDYUAXIMO-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 445.55, ALogP 4.46, HBA 6, HBD 1, PSA 80.12, QED 0.46
Compound (SMILES): COCCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C)c2ccsc2)cc1
InChIKey: FMIIJAPXLVPSCC-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 463.56, ALogP 4.26, HBA 7, HBD 1, PSA 89.35, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
InChIKey: TVLQALFGTUDNSX-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 447.56, ALogP 4.71, HBA 6, HBD 1, PSA 80.12, QED 0.46
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
InChIKey: LTKZCHKSOAHTRI-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 433.54, ALogP 4.32, HBA 6, HBD 1, PSA 80.12, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
InChIKey: TWIVXCFEBRGEKY-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 419.51, ALogP 4.07, HBA 6, HBD 1, PSA 80.12, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)c2ccno2)cc1
InChIKey: MWRTVEONKVGXNK-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 557.64, ALogP 4.42, HBA 9, HBD 2, PSA 135.25, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C2CCC2)cc1
InChIKey: MIUWEMMHFMGNDH-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 544.68, ALogP 4.92, HBA 7, HBD 2, PSA 109.22, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C2CC2)cc1
InChIKey: XWLONETVJPZQKQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 530.65, ALogP 4.53, HBA 7, HBD 2, PSA 109.22, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C(C)(C)C)cc1
InChIKey: NKNVWMCNULJELK-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 546.7, ALogP 5.17, HBA 7, HBD 2, PSA 109.22, QED 0.33
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIKey: PCVUBRKQJSUBFP-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 532.67, ALogP 4.78, HBA 7, HBD 2, PSA 109.22, QED 0.34
Compound (SMILES): CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIKey: LLDUVMWNWSALDZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 518.64, ALogP 4.53, HBA 7, HBD 2, PSA 109.22, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NS(C)(=O)=O)cc1
InChIKey: RUIUNGOEDRWCHE-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 540.67, ALogP 3.55, HBA 8, HBD 2, PSA 126.29, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIKey: PJMHAMNPKRDQBR-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 504.62, ALogP 4.14, HBA 7, HBD 2, PSA 109.22, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(N)cc1
InChIKey: AQZSNLVVQKGRQO-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.58, ALogP 3.76, HBA 7, HBD 2, PSA 106.14, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(N(C(=O)Cn2cc(-c3ccccc3)nn2)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIKey: YMECBKWQUTXDSE-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 530.65, ALogP 4.65, HBA 7, HBD 2, PSA 109.22, QED 0.34
Compound (SMILES): O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1
InChIKey: OCKMJWOFMCSMEX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 431.52, ALogP 4.07, HBA 6, HBD 1, PSA 80.12, QED 0.48
Compound (SMILES): CCC(C)(C)NC(=O)[C@@H](c1ccn(C)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1
InChIKey: DSWIUPQAVIEPFY-AREMUKBSSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 515.62, ALogP 3.81, HBA 7, HBD 2, PSA 114.15, QED 0.35
Compound (SMILES): CCN(CC)CCOc1ccc(CCCCc2ccc(OCCN(CC)CC)c(OCCN(CC)CC)c2)cc1OCCN(CC)CC
InChIKey: QROCYVPJPWZLIK-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Inhibition of survivin (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 671.02, ALogP 7.13, HBA 8, HBD 0, PSA 49.88, QED 0.08
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: OQKHVXFOYFBMDJ-IPBZBXQPSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Binding affinity to Bacillus thermoproteolyticus thermolysin at pH 7.5 after 15 mins by fluorescence spectrophotometry
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 543.51, ALogP 0.23, HBA 8, HBD 8, PSA 210.67, QED 0.18
Compound (SMILES): C[C@H](Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FERXSPCVEYOEDT-LBPRGKRZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 171.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 466.41, ALogP 5.75, HBA 6, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): CC(Sc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: JPRNFUCKTHTFOS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 506.43, ALogP 6.1, HBA 5, HBD 1, PSA 68.45, QED 0.33
Compound (SMILES): CC(Sc1cc(-c2ccc(C(=O)N(C)C)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: MLFBIYOFEHAGAT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 464.39, ALogP 6.33, HBA 4, HBD 1, PSA 59.22, QED 0.35
Compound (SMILES): CC(Sc1cc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FNDCIFUGROKUDX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 240.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 547.53, ALogP 6.8, HBA 5, HBD 1, PSA 62.46, QED 0.27
Compound (SMILES): CC(Sc1cc(-c2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FMXLATHKHIQMCN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 583.54, ALogP 5.35, HBA 6, HBD 1, PSA 96.6, QED 0.31
Compound (SMILES): CC(Sc1cc(-c2ccc(C(=O)N3CCN(CCO)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: SNHNCLBUYYFWMS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 549.5, ALogP 5.38, HBA 6, HBD 2, PSA 82.69, QED 0.3
Compound (SMILES): CC(Sc1cc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ALLJSFCMQLLPLN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 573.57, ALogP 7.33, HBA 5, HBD 1, PSA 62.46, QED 0.25
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(-c2cnc(N)c(SC(C)c3c(Cl)ccc(F)c3Cl)c2)cc1
InChIKey: KSAAQWQFZSMFEC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 535.52, ALogP 6.7, HBA 5, HBD 2, PSA 71.25, QED 0.22
Compound (SMILES): CC(Sc1cc(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FGURHPQRVNDCDB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 537.46, ALogP 6.16, HBA 5, HBD 1, PSA 62.46, QED 0.31
Compound (SMILES): CC(Sc1cc(-c2ccc(C(=O)N3CCOCC3)c(F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ZSQUHHXBADAIQL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 524.42, ALogP 6.24, HBA 5, HBD 1, PSA 68.45, QED 0.32
Compound (SMILES): CC(Sc1cc(-c2ccc(C(=O)N(C)C)c(F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: JWZFORMNKTYRSC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 196.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 482.38, ALogP 6.47, HBA 4, HBD 1, PSA 59.22, QED 0.33
Compound (SMILES): CC(Sc1cc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)c(F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: QEQQZFQDMUHOME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 173.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 591.56, ALogP 7.47, HBA 5, HBD 1, PSA 62.46, QED 0.24
Compound (SMILES): C[C@@H](Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FERXSPCVEYOEDT-GFCCVEGCSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.41, ALogP 5.75, HBA 6, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): CC(NS(=O)(=O)c1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: YJRGTJGQUSGNNP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate at 10 uM after 60 mins by ELISA
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 513.43, ALogP 3.94, HBA 7, HBD 3, PSA 114.93, QED 0.43
Compound (SMILES): CC(Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FERXSPCVEYOEDT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 466.41, ALogP 5.75, HBA 6, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): CC(Sc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: BGGQYOPSJKQYLC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 467.4, ALogP 6.18, HBA 6, HBD 1, PSA 65.96, QED 0.36
Compound (SMILES): CC(Sc1cc(-c2cnn(C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: SNOMKOLVUXTIMK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 101.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 397.31, ALogP 5.36, HBA 5, HBD 1, PSA 56.73, QED 0.48
Compound (SMILES): CC(Sc1cc(-c2cnn(CCO)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: IRUMWFPGYUMTKE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 427.33, ALogP 4.82, HBA 6, HBD 2, PSA 76.96, QED 0.44
Compound (SMILES): CC(Sc1cc(-c2cnn(C(=O)N(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: OSXGQHJTPWUDEH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 228.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.36, ALogP 5.36, HBA 6, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): CC(Sc1cc(-c2cnn(CC(=O)N(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: LYNPZUDFYICMHX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 468.39, ALogP 4.91, HBA 6, HBD 1, PSA 77.04, QED 0.41
Compound (SMILES): CC(Sc1cc(-c2cnn(C3CCN(S(C)(=O)=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KEMBGGTWJYJBHP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 544.5, ALogP 5.42, HBA 7, HBD 1, PSA 94.11, QED 0.33
Compound (SMILES): CC(Sc1cc(-c2cnn(C3CCN(C(=O)N(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: UOTMOJNQGOYFKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 228.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 537.49, ALogP 6.15, HBA 6, HBD 1, PSA 80.28, QED 0.31
Compound (SMILES): CC(Sc1cc(-c2cnn(C3CCN(C(=O)CO)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: SGAYFKXADOBXKG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 524.45, ALogP 4.98, HBA 7, HBD 2, PSA 97.27, QED 0.35
Compound (SMILES): CC(Sc1cc(-c2cncnc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: CEHVKWDKGFYYJM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 151.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.29, ALogP 5.42, HBA 5, HBD 1, PSA 64.69, QED 0.47
Compound (SMILES): CC(Sc1cc(-c2ccc(N3CCN(C)CC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: SXLSTGYKBDBRNB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 492.45, ALogP 5.78, HBA 6, HBD 1, PSA 58.28, QED 0.36
Compound (SMILES): CC(Sc1cc(-c2ccc(N3CCOCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ZGOWOWJGXGJLNV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 479.41, ALogP 5.86, HBA 6, HBD 1, PSA 64.27, QED 0.37
Compound (SMILES): CC(Sc1cc(-c2ccc3c(c2)CC(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ZHWJUMFHSRNEGN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 130.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 448.35, ALogP 6.12, HBA 4, HBD 2, PSA 68.01, QED 0.37
Compound (SMILES): CC(Sc1cc(-c2ccc(OCC(=O)N3CCOCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: MATXBOHKVHFZKW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 536.46, ALogP 5.87, HBA 6, HBD 1, PSA 77.68, QED 0.3
Compound (SMILES): CC(Sc1cc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ZLRHPCBASMAWBT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 519.47, ALogP 6.02, HBA 5, HBD 1, PSA 62.46, QED 0.33
Compound (SMILES): Cl.c1ccc(CC[C@@H]2C[C@@H](CCc3ccccc3)N2)cc1
InChIKey: ZJSFZTKZRNMKLH-STYNFMPRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]-dopamine uptake in rat striata isolated synaptic vesicles by liquid scintillation spectroscopy
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 265.4, ALogP 3.98, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): COc1ccc(CC[C@@H]2C[C@@H](CCc3ccc(OC)cc3)N2)cc1.Cl
InChIKey: OBZPWFCKAQMLLP-STYNFMPRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]-dopamine uptake in rat striata isolated synaptic vesicles by liquid scintillation spectroscopy
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 325.45, ALogP 4, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): Cl.c1cc2c(cc1CC[C@@H]1C[C@@H](CCc3ccc4c(c3)OCO4)N1)OCO2
InChIKey: WXXVTWMSBYGAGQ-GBNZRNLASA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]-dopamine uptake in rat striata isolated synaptic vesicles by liquid scintillation spectroscopy
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 353.42, ALogP 3.44, HBA 5, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): Cl.c1ccc(CC[C@@H]2C[C@H](CCc3ccccc3)N2)cc1
InChIKey: ZJSFZTKZRNMKLH-AQDIUKAZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]-dopamine uptake in rat striata isolated synaptic vesicles by liquid scintillation spectroscopy
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 265.4, ALogP 3.98, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): COc1ccc(CC[C@@H]2C[C@H](CCc3ccc(OC)cc3)N2)cc1.Cl
InChIKey: OBZPWFCKAQMLLP-AQDIUKAZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]-dopamine uptake in rat striata isolated synaptic vesicles by liquid scintillation spectroscopy
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 325.45, ALogP 4, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): Cl.c1cc2c(cc1CC[C@@H]1C[C@H](CCc3ccc4c(c3)OCO4)N1)OCO2
InChIKey: WXXVTWMSBYGAGQ-OKZTUQRJSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]-dopamine uptake in rat striata isolated synaptic vesicles by liquid scintillation spectroscopy
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 353.42, ALogP 3.44, HBA 5, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: WAGUHMCKGKIDQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.55, ALogP 3.23, HBA 7, HBD 3, PSA 122.55, QED 0.53
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCN
InChIKey: ZFVPGWZUTCGQTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.43, ALogP 1.66, HBA 6, HBD 3, PSA 110.24, QED 0.71
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)C1CC1
InChIKey: KNHPJBWMVCXDRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.51, ALogP 2.23, HBA 6, HBD 3, PSA 113.32, QED 0.54
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)c1ccccc1
InChIKey: ZOOBUXABAPLWAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.54, ALogP 3.14, HBA 6, HBD 3, PSA 113.32, QED 0.43
Compound (SMILES): CC(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: NFPHZVJWTYQEKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.47, ALogP 1.84, HBA 6, HBD 3, PSA 113.32, QED 0.59
Compound (SMILES): CCC(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: DQMOOKJEDAFYIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.5, ALogP 2.23, HBA 6, HBD 3, PSA 113.32, QED 0.55
Compound (SMILES): CCCC(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: AUVYPTNRIKIXEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.52, ALogP 2.62, HBA 6, HBD 3, PSA 113.32, QED 0.51
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNS(=O)(=O)c1ccccc1
InChIKey: QFIGTHRXTXXYIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.6, ALogP 2.68, HBA 7, HBD 3, PSA 130.39, QED 0.38
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNS(=O)(=O)C1CC1
InChIKey: HRDHQSPTMGKGQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.56, ALogP 1.79, HBA 7, HBD 3, PSA 130.39, QED 0.47
Compound (SMILES): CCS(=O)(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: VEOGEUNQVYQFSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.55, ALogP 1.64, HBA 7, HBD 3, PSA 130.39, QED 0.48
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)c1cccs1
InChIKey: UTFKNYLMBYMPAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 486.57, ALogP 3.2, HBA 7, HBD 3, PSA 113.32, QED 0.42
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)Cc1cccs1
InChIKey: UTNVGHMFCVXRLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.6, ALogP 3.13, HBA 7, HBD 3, PSA 113.32, QED 0.39
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)c1ccco1
InChIKey: YVMGIKKPULODNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.5, ALogP 2.73, HBA 7, HBD 3, PSA 126.46, QED 0.43
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCCn2c(C(C)(C)C)nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)c1
InChIKey: WTTACYODHNPAOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 520.59, ALogP 1.42, HBA 9, HBD 3, PSA 148.21, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: STFTZQVOSDDPFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.55, ALogP 2.87, HBA 6, HBD 3, PSA 113.32, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCCn2c(C(C)(C)C)nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)cc1
InChIKey: AMRUDLBDXGFIDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.65, ALogP 2.64, HBA 8, HBD 4, PSA 159.49, QED 0.27
Compound (SMILES): CC(C)(C)c1nc(C(=O)[N-]Cc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)C1CC1.[Na+]
InChIKey: ZYLBDTGQHTZQRZ-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.51, ALogP 2.23, HBA 6, HBD 3, PSA 113.32, QED 0.54
Compound (SMILES): CCC(=O)NCCCn1c(C(C)(C)C)nc(C(=O)[N-]Cc2ccc(F)cc2)c(O)c1=O.[Na+]
InChIKey: VZTCAXPSOMLHOM-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.5, ALogP 2.23, HBA 6, HBD 3, PSA 113.32, QED 0.55
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCC[N-]S(=O)(=O)c1ccccc1.[Na+]
InChIKey: DBWACKCSMUAVHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.6, ALogP 2.68, HBA 7, HBD 3, PSA 130.39, QED 0.38
Compound (SMILES): CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCC[N-]S(=O)(=O)C1CC1.[Na+]
InChIKey: LJPSRVSSQJHZGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.56, ALogP 1.79, HBA 7, HBD 3, PSA 130.39, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)Nc2nnc(Br)s2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: UZRSDQNIJPKDJV-AYCKEJKLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 by FRET analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 715.65, ALogP 3.53, HBA 9, HBD 4, PSA 170.69, QED 0.17
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccccc2F)cc(Cl)c2cccnc12
InChIKey: CWNKFDCPRPBCRF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.82, ALogP 5.33, HBA 4, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2cccc(C(F)(F)F)c2)cc(Cl)c2cccnc12
InChIKey: HTXHEDGTGSQXTR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human GST-tagged Mcl1 expressed in Escherichia coli BL21 using FITC-AHA-MRPEIWIAQELRRIGDEFNA-[NH2] after 20 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 429.83, ALogP 6.21, HBA 4, HBD 2, PSA 58.04, QED 0.4
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1OC
InChIKey: WCLKYUKNOPZVAN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human GST-tagged Mcl1 expressed in Escherichia coli BL21 using FITC-AHA-MRPEIWIAQELRRIGDEFNA-[NH2] after 20 mins by fluorescence polarization assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 421.88, ALogP 5.21, HBA 6, HBD 2, PSA 76.5, QED 0.44
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: IBWHIVSJSJWXAQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human GST-tagged Mcl1 expressed in Escherichia coli BL21 using FITC-AHA-MRPEIWIAQELRRIGDEFNA-[NH2] after 20 mins by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.86, ALogP 5.2, HBA 5, HBD 2, PSA 67.27, QED 0.49
Compound (SMILES): Cc1ccnc(NC(c2ccc(F)cc2)c2cc(Cl)c3cccnc3c2O)c1
InChIKey: FRRVRVNGAKHMGO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human GST-tagged Mcl1 expressed in Escherichia coli BL21 using FITC-AHA-MRPEIWIAQELRRIGDEFNA-[NH2] after 20 mins by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.85, ALogP 5.64, HBA 4, HBD 2, PSA 58.04, QED 0.47
Compound (SMILES): CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: JKUMTZMZMYVTEJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human GST-tagged Bcl-xL expressed in Escherichia coli BL21 using FITC-AHA-MRPEIWIAQELRRIGDEFNA-[NH2] after 20 mins by fluorescence polarization assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 449.9, ALogP 5.34, HBA 4, HBD 1, PSA 39.6, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VKRGYZZRTOSZRW-ZOUZRHFXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human BCl2 expressed in Escherichia coli BL21 (DE3) pLysS cells by surface plasmon resonance assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 3049.34
Compound (SMILES): CN1[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: CVSZHOAOIZMVHV-YQXRAVKXSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity measured against alpha-glucosidase of rice by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3ccccc23)C(=O)N1C
InChIKey: JYSZFLKTAHSXMS-KPKJPENVSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.56, HBA 2, HBD 2, PSA 60.49, QED 0.76
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3cccc(Br)c23)C(=O)N1C
InChIKey: IPEDGFQBWJGPBU-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human recombinant 5HT1D receptor expressed in HEKT cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)N1C
InChIKey: ZSWULTXENYERTM-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3cc(Br)ccc23)C(=O)N1C
InChIKey: WIJJEZADZQGDSE-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3c(Br)cccc23)C(=O)N1C
InChIKey: BRWAMNLZPYODKK-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3ccccc23)N1
InChIKey: JZCULFYPORSPJU-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 226.24, ALogP 1.16, HBA 2, HBD 4, PSA 80.77, QED 0.55
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1
InChIKey: ZSENANRQFIMKNZ-RUDMXATFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki = 4617 nM (pChEMBL 5.340000152587891)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1
InChIKey: YTYPKXGCVRKLLN-XCVCLJGOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in HEK cells
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1
InChIKey: ATKUMLMUBZNHEI-XCVCLJGOSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1
InChIKey: LWVFMDTWYOYNOZ-RUDMXATFSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: ADEZIYQYXOGZGX-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki = 8669 nM (pChEMBL 5.059999942779541)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O
InChIKey: GNSVRFWTXROQNX-NYYWCZLTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki = 7361 nM (pChEMBL 5.130000114440918)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: SSDMBNZIVGRMCO-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2ccc3c(F)cccc3c2c1
InChIKey: MSMBZQAJRFIEAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.28, ALogP 3.36, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2c(ccc3c(F)cccc32)c1
InChIKey: LXEIIJISDVAKJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 310.28, ALogP 3.36, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2ccc3ccccc3c2c1F
InChIKey: AVOBDIZHTDYPFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 310.28, ALogP 3.36, HBA 3, HBD 1, PSA 71.44, QED 0.35