lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1C(C)NCCc1ccccc1)CCC(C)(C)O2
InChIKey: YXNHQCHFNKNFBR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 339.48, ALogP 4.69, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): COc1cc2c(cc1C(C)NCCCc1ccccc1)CCC(C)(C)O2
InChIKey: UVSWSOVZCNJYRC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.51, ALogP 5.08, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): COc1cc2c(cc1C(C)NCCCCc1ccccc1)CCC(C)(C)O2
InChIKey: NGLKZLMYVLMJIP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 367.53, ALogP 5.47, HBA 3, HBD 1, PSA 30.49, QED 0.63
Compound (SMILES): CCCCNC(C)c1cc2c(cc1OC)OC(C)(C)CC2
InChIKey: VDVXSYASCNKSQO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 291.44, ALogP 4.25, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3ccccc3)ccc21
InChIKey: UBNHOGJXPXHSPR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-PPARgamma (unknown origin) transfected in HCT-116 cells incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 > 47400 nM (pChEMBL 4.323999881744385)
Descriptors: MW 281.31, ALogP 3.3, HBA 3, HBD 1, PSA 51.46, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: SOBBQNAAVLCKDX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane after 180 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.19, HBA 3, HBD 1, PSA 51.1, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: MQMGZFRIEZRHHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane after 180 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 4.51, HBA 3, HBD 1, PSA 51.1, QED 0.42
Compound (SMILES): O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIKey: NBDZJHFQOKDBRI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane after 180 mins
Measurement: Ki = 161.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 339.39, ALogP 4.76, HBA 3, HBD 0, PSA 39.07, QED 0.39
Compound (SMILES): O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1ccco1
InChIKey: DOBBIMQEYLMEOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as inhibition of NECA-mediated reduction of intracellular [3H]-cAMP accumulation incubated for 15 mins prior to NECA induction measured after 30 mins by liquid scintillation spectrometric analysis in presence of forskolin
Measurement: IC50 = 291.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.36, ALogP 4.35, HBA 4, HBD 0, PSA 52.21, QED 0.4
Compound (SMILES): O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1cccs1
InChIKey: QOBRGTDQFMFYEQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.42, ALogP 4.82, HBA 4, HBD 0, PSA 39.07, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: PBTYMRHLMVJQBD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 4.62, HBA 2, HBD 1, PSA 34.03, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: CIYSSTIZRQDQNF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 326.4, ALogP 4.94, HBA 2, HBD 1, PSA 34.03, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: XLUYKDBBKIMNQG-NDXORKPFSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 546.65, ALogP 3.21, HBA 7, HBD 4, PSA 145.94, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)c1nc2ccccc2s1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: XDKZVJYVKZWDNH-VDGAXYAQSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 563.71, ALogP 3.94, HBA 8, HBD 3, PSA 130.15, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)C1Cc2ccccc2N1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: LLMHUZNGBKKMAA-QSGKVOPNSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 547.68, ALogP 3.06, HBA 7, HBD 4, PSA 129.29, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: LSNQQXOFSSIYET-JBACZVJFSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 546.65, ALogP 4.08, HBA 7, HBD 3, PSA 130.4, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: YNXKLJCBBNQTSI-RTFZILSDSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 545.67, ALogP 3.82, HBA 6, HBD 4, PSA 133.05, QED 0.22
Compound (SMILES): COc1ccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc2c1
InChIKey: PEWPQJNFKWMXCQ-RTFZILSDSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2cc(O)ccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: KRKZTFZXGIMFRZ-SSKFGXFMSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 561.66, ALogP 3.52, HBA 7, HBD 5, PSA 153.28, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: FHPKLFZHYVJFDO-SSKFGXFMSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 580.11, ALogP 4.47, HBA 6, HBD 4, PSA 133.05, QED 0.21
Compound (SMILES): COc1ccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)[nH]c2c1
InChIKey: WYPAHDOIQYCGQI-TZYHBYERSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIKey: JBLLRCOZJMVOAE-HSQYWUDLSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Binding affinity to SARS coronavirus 3CL-protease by isothermal titration calorimetry assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2c(OC(C)C)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: QDOZGFCRSLNJBV-IGKWTDBASA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 603.75, ALogP 4.6, HBA 7, HBD 4, PSA 142.28, QED 0.17
Compound (SMILES): CC(C)COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIKey: NTHJYOHUJPHCJD-OPXMRZJTSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 617.77, ALogP 4.85, HBA 7, HBD 4, PSA 142.28, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2c(O)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: ODGRTWPIJBYMDL-NDXORKPFSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 561.66, ALogP 3.52, HBA 7, HBD 5, PSA 153.28, QED 0.19
Compound (SMILES): COc1ccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)c(C)c2c1
InChIKey: CRLHQAUJDHJLNU-NWVWQQAFSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 589.72, ALogP 4.13, HBA 7, HBD 4, PSA 142.28, QED 0.19
Compound (SMILES): CCc1c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)[nH]c2ccc(OC)cc12
InChIKey: CZNIWWPSXOYASJ-WDNCENIBSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 603.75, ALogP 4.39, HBA 7, HBD 4, PSA 142.28, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: VRTIBQHWKJIOFN-NDUHQTEVSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 513.62, ALogP 1.3, HBA 7, HBD 4, PSA 146.36, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: JQGPUSGIZCUQIA-SNRMKQJTSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 495.61, ALogP 2.66, HBA 6, HBD 4, PSA 133.05, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: JMBJZTHVHMZAKN-NYVOZVTQSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 545.67, ALogP 3.82, HBA 6, HBD 4, PSA 133.05, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1
InChIKey: HNPQFQLLKKKALW-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase cloned in Escherichia coli BL21 (DE3) using ATP, beta-alanine, pantoic acid as substrate assessed as NAD+ production measured every 12 secs for 120 secs by spectrophotometric analysis
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 299.37, ALogP 3.37, HBA 3, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): Cc1ccc2c(c1)C=C(C(=O)NS(=O)(=O)c1cc3ccccc3o1)C2CC(=O)O
InChIKey: AINSRZQLXMKEPW-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Binding affinity to Mycobacterium tuberculosis pantothenate synthetase
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 411.44, ALogP 3.2, HBA 5, HBD 2, PSA 113.68, QED 0.67
Compound (SMILES): O=C(c1ccccc1)n1nc(-c2ccccc2)c2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIKey: FQFVGWBMYCJPGB-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase cloned in Escherichia coli BL21 (DE3) using ATP, beta-alanine, pantoic acid as substrate assessed as NAD+ production measured every 12 secs for 120 secs by spectrophotometric analysis
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 461.52, ALogP 4.12, HBA 5, HBD 0, PSA 72.27, QED 0.46
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCc3c(c(-c4ccccc4)nn3C(=O)c3ccccc3)C2)cc1
InChIKey: JZJDVZSGSXHDLG-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase cloned in Escherichia coli BL21 (DE3) using ATP, beta-alanine, pantoic acid as substrate assessed as NAD+ production measured every 12 secs for 120 secs by spectrophotometric analysis
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 485.57, ALogP 4.19, HBA 6, HBD 0, PSA 89.34, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N1CCc2c(c(-c3ccccc3)nn2C(=O)c2ccccc2)C1
InChIKey: GIEDHFUKDRDFNB-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase cloned in Escherichia coli BL21 (DE3) using ATP, beta-alanine, pantoic acid as substrate assessed as NAD+ production measured every 12 secs for 120 secs by spectrophotometric analysis
Measurement: IC50 = 82100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 501.38, ALogP 5.59, HBA 4, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCc2c(c(-c3ccccc3)nn2C(=O)c2ccccc2)C1
InChIKey: AYRMACPJAXIUJQ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase cloned in Escherichia coli BL21 (DE3) using ATP, beta-alanine, pantoic acid as substrate assessed as NAD+ production measured every 12 secs for 120 secs by spectrophotometric analysis
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 467.49, ALogP 4.74, HBA 6, HBD 1, PSA 110.37, QED 0.34
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCc2c(c(-c3ccccc3)nn2C(=O)c2ccccc2)C1
InChIKey: SSFCSANRULCATP-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase cloned in Escherichia coli BL21 (DE3) using ATP, beta-alanine, pantoic acid as substrate assessed as NAD+ production measured every 12 secs for 120 secs by spectrophotometric analysis
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 472.55, ALogP 5.98, HBA 4, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): COc1c(NCCNc2ccnc3cc(Cl)ccc23)c(=O)c1=O
InChIKey: UTXZZLPOEIOQLQ-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.76, ALogP 2.02, HBA 6, HBD 2, PSA 80.32, QED 0.53
Compound (SMILES): COc1c(NCCCNc2ccnc3cc(Cl)ccc23)c(=O)c1=O
InChIKey: AZEBWFDDCVOQTD-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 2.41, HBA 6, HBD 2, PSA 80.32, QED 0.51
Compound (SMILES): CCCCOc1c(NCCNc2ccnc3cc(Cl)ccc23)c(=O)c1=O
InChIKey: JNAZPDNJMCNRBI-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 3.19, HBA 6, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CCCCOc1c(NCCCNc2ccnc3cc(Cl)ccc23)c(=O)c1=O
InChIKey: ZYCQPJZEHMCBQE-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 3.58, HBA 6, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): CCCCOc1c(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c(=O)c1=O
InChIKey: NJCDBBYDPYUGCH-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.88, ALogP 2.99, HBA 6, HBD 0, PSA 62.74, QED 0.47
Compound (SMILES): O=c1c(NCCNc2ccnc3cc(Cl)ccc23)c(NCCNc2ccnc3cc(Cl)ccc23)c1=O
InChIKey: CUGRVLOBVZKQTL-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.41, ALogP 4.73, HBA 8, HBD 4, PSA 108.04, QED 0.15
Compound (SMILES): O=c1c(NCCCNc2ccnc3cc(Cl)ccc23)c(NCCCNc2ccnc3cc(Cl)ccc23)c1=O
InChIKey: YHBIKUKAZSROFA-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.46, ALogP 5.51, HBA 8, HBD 4, PSA 108.04, QED 0.12
Compound (SMILES): O=c1c(NCCCCNc2ccnc3cc(Cl)ccc23)c(NCCCCNc2ccnc3cc(Cl)ccc23)c1=O
InChIKey: FSVYXYNWPRBIEB-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.52, ALogP 6.29, HBA 8, HBD 4, PSA 108.04, QED 0.09
Compound (SMILES): O=C(NCCNc1ccnc2cc(Cl)ccc12)[C@H](Cc1ccccc1)Nc1c(N[C@@H](Cc2ccccc2)C(=O)NCCNc2ccnc3cc(Cl)ccc23)c(=O)c1=O
InChIKey: IKNHFOBVODXQFV-UWXQCODUSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 815.76, ALogP 6.19, HBA 10, HBD 6, PSA 166.24, QED 0.04
Compound (SMILES): CCCCOc1c(NCCCC(C)Nc2cc(OC)cc3cccnc23)c(=O)c1=O
InChIKey: OHSMLJZUTFSMMI-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.5, ALogP 3.71, HBA 7, HBD 2, PSA 89.55, QED 0.35
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RLIIGJWNLLPVGV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT2 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 6.68, HBA 4, HBD 2, PSA 84.22, QED 0.21
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KMSJMALTKMNVCA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT2 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.66, ALogP 4.77, HBA 6, HBD 2, PSA 96.69, QED 0.3
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ORALIHVHMAFAHT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 545.68, ALogP 7.07, HBA 4, HBD 2, PSA 84.22, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SGTORJCNPYSWIC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT2 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 554.69, ALogP 5.16, HBA 6, HBD 2, PSA 96.69, QED 0.25
Compound (SMILES): CCCc1nc2c(C)cc(NC(C)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GTIKATHHODGEGX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 441.53, ALogP 5.67, HBA 4, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(NC(=O)CC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GEUPXOVRFJSXDQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT2 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 455.56, ALogP 6.06, HBA 4, HBD 2, PSA 84.22, QED 0.34
Compound (SMILES): CCCC(=O)Nc1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIKey: DGXVMSJCVAIYLV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT2 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 469.59, ALogP 6.45, HBA 4, HBD 2, PSA 84.22, QED 0.3
Compound (SMILES): CCCc1nc2c(C)cc(NC(=O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GJJWDDROTHWGIF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT2 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 503.6, ALogP 6.96, HBA 4, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(NC(=O)c3ccc(C)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YDMPQPKAXQRBIE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT2 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.63, ALogP 7.27, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): CCCc1nc2c(C)cc(NC(=O)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UPPRCSHSYLSOJN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT2 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 517.63, ALogP 6.89, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): CCCc1nc2c(C)cc(NC(=O)CCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PWVCJTQDCHXRDQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT2 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 531.66, ALogP 7.28, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(NC(=O)OC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SFHCKPZDSBPRTO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT2 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 4366 nM (pChEMBL 5.360000133514404)
Descriptors: MW 457.53, ALogP 5.89, HBA 5, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): CCCNC(=O)c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIKey: MZEZWAFSRHXIMS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 469.59, ALogP 5.85, HBA 4, HBD 2, PSA 84.22, QED 0.32
Compound (SMILES): CCCCNC(=O)c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIKey: ILYZQINMZKUAIE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT2 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 483.61, ALogP 6.24, HBA 4, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: CHQUUGVSBDZWQM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 497.6, ALogP 5.18, HBA 5, HBD 1, PSA 84.66, QED 0.38
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RDMYIZJSQUDLBW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT2 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 495.62, ALogP 6.34, HBA 4, HBD 1, PSA 75.43, QED 0.32
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)Nc3ccc(C)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: BZHLUYSOYJBCMN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT2 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 517.63, ALogP 7.27, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): COC(=O)C(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GEMHCOAHIKZOMD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 486.39, ALogP 5.93, HBA 4, HBD 1, PSA 51.22, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)O
InChIKey: HHBSUWJGRALZRW-APBCIVCESA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin)-mediated phosphorylation of rhodopsin in bovine-rod outer segment membranes incubated under white light condition for 15 mins measured after 30 mins by autoradiography in presence of [gamma32P]-ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 951.14, ALogP -3.95, HBA 13, HBD 17, PSA 439.73, QED 0.02
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)c(C)n2)cc1
InChIKey: GXAULSHQHOUJMH-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 583.73, ALogP 5.16, HBA 6, HBD 1, PSA 87.24, QED 0.39
Compound (SMILES): O=C(O)c1ccc(Sc2ncc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4cccc(Cl)c4)CC3)cn2)cc1
InChIKey: PXWFHSBJRCMRCF-NDEPHWFRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 608.16, ALogP 5.6, HBA 7, HBD 1, PSA 99.1, QED 0.33
Compound (SMILES): Cc1nc(Nc2ccc(C(=O)O)cc2)ncc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
InChIKey: CDDUGYMASQDEKR-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 605.14, ALogP 5.5, HBA 7, HBD 2, PSA 111.13, QED 0.35
Compound (SMILES): O=C(O)c1cccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)c1
InChIKey: VEFVDNGKAXKYKZ-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 553.7, ALogP 6.95, HBA 4, HBD 1, PSA 73.32, QED 0.33
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C4CCCCC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: BYSYEMPZKZYBNW-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 558.77, ALogP 5.36, HBA 5, HBD 0, PSA 72.88, QED 0.49
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C4CCCCC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: DVECZYIFQCYTKG-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 592.23, ALogP 6.62, HBA 4, HBD 0, PSA 59.99, QED 0.37
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: RORLXLUBFWDMQI-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 555.68, ALogP 5.8, HBA 5, HBD 1, PSA 82.55, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1
InChIKey: OPKQGGZAZZCIJB-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 556.66, ALogP 5.19, HBA 6, HBD 1, PSA 95.44, QED 0.41
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4cccc(Cl)c4)CC3)cn2)cc1
InChIKey: FXULQZUSZUIYOW-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 591.11, ALogP 5.85, HBA 6, HBD 1, PSA 95.44, QED 0.35
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: NAYZSSQGIKJDGG-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 570.69, ALogP 5.5, HBA 6, HBD 1, PSA 95.44, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
InChIKey: UFZMURFKAOEOKB-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 605.14, ALogP 6.16, HBA 6, HBD 1, PSA 95.44, QED 0.33
Compound (SMILES): Cc1cccc([C@@H]2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Oc4ccc(C(=O)O)cc4)nc3C)CC2)c1
InChIKey: HVCNZNXEJRDNJD-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 584.72, ALogP 5.81, HBA 6, HBD 1, PSA 95.44, QED 0.36
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(F)c2)CC1
InChIKey: JISVNNLWWSILRY-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 588.68, ALogP 5.64, HBA 6, HBD 1, PSA 95.44, QED 0.36
Compound (SMILES): CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FJAGYOZYOQUDEQ-HKBQPEDESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of TARC-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 584.72, ALogP 5.76, HBA 6, HBD 1, PSA 95.44, QED 0.34
Compound (SMILES): O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1
InChIKey: BZKHTWAGPLWPPO-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 572.73, ALogP 5.55, HBA 6, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): Cc1nc(Sc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: ILWQMZOJRMODQK-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 586.76, ALogP 5.86, HBA 6, HBD 1, PSA 86.21, QED 0.35
Compound (SMILES): Cc1nc(Oc2ccc(C(N)=O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: OKRZBWWJVVVKHT-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 569.71, ALogP 4.9, HBA 6, HBD 1, PSA 101.23, QED 0.41
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(CC3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: GLZGIZYROAGFSY-PEFOLFAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 580.22, ALogP 6.38, HBA 4, HBD 1, PSA 68.78, QED 0.35
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccccc3)C[C@H]2c2ccccc2)CC1
InChIKey: QQPGVUMKWQYOEK-PEFOLFAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 574.17, ALogP 6, HBA 4, HBD 1, PSA 68.78, QED 0.32
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccccn3)C[C@H]2c2ccccc2)CC1
InChIKey: VLCNIWNAFVRZRX-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 575.16, ALogP 5.4, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): Cc1ccncc1CN1C[C@@H](c2ccccc2)N(C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)C1=O
InChIKey: GLPOBUHYQIRJAI-PEFOLFAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 589.18, ALogP 5.71, HBA 5, HBD 1, PSA 81.67, QED 0.32
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3cccnc3)C[C@H]2c2ccccc2)CC1
InChIKey: BLLNKFHFWKLHQV-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 575.16, ALogP 5.4, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccncc3)C[C@H]2c2ccccc2)CC1
InChIKey: NKOHPZAPXOVEEK-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 575.16, ALogP 5.4, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCC(C(=O)O)CC3)C[C@H]2c2ccccc2)CC1
InChIKey: NYXVTYVDAASDRR-UTRCTOQHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 807.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 610.2, ALogP 5.45, HBA 5, HBD 2, PSA 106.08, QED 0.37
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccc(C(=O)O)cc3)C[C@H]2c2ccccc2)CC1
InChIKey: KDKOAYRCXAQUFY-IZCXSWDTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 618.18, ALogP 5.7, HBA 5, HBD 2, PSA 106.08, QED 0.28
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: PGDRVVKGQXFTBB-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 435.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 493.7, ALogP 7.13, HBA 2, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3cncnc3)cc2)CC1
InChIKey: BJTKGWRIIPEVPM-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.67, ALogP 5.92, HBA 4, HBD 0, PSA 52.57, QED 0.43
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3ncccn3)cc2)CC1
InChIKey: UHPJQEHYGGTQIM-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 495.67, ALogP 5.92, HBA 4, HBD 0, PSA 52.57, QED 0.43
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3cccnc3)cc2)CC1
InChIKey: KXRQCZCYTQITLM-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 494.68, ALogP 6.52, HBA 3, HBD 0, PSA 39.68, QED 0.39
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3ccncc3)cc2)CC1
InChIKey: VAMOQBKPFQCFPI-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 494.68, ALogP 6.52, HBA 3, HBD 0, PSA 39.68, QED 0.39
Compound (SMILES): Cn1nnc(-c2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)n1
InChIKey: JUZAELHUYZBTDG-MHZLTWQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 279.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.66, ALogP 4.65, HBA 6, HBD 0, PSA 70.39, QED 0.49