lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc5[nH]nnc5c4)c3c2C)cc1
InChIKey: AKMDXQBQGOWKTK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 413.49, ALogP 4.76, HBA 7, HBD 2, PSA 93.54, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1ccnc2ccccc12
InChIKey: CLKJOWKUOMKGSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.9, ALogP 5.38, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Nc3ccccc3)c2c1C
InChIKey: IGGQTPDRIKCHRX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 320.35, ALogP 3.43, HBA 6, HBD 1, PSA 79.42, QED 0.74
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: FGCHYOQNROGAEB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 475.56, ALogP 4.28, HBA 5, HBD 0, PSA 52.57, QED 0.65
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3S(=O)(=O)c1ccc(C)cc1
InChIKey: HONZOYANONDYOS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 456.56, ALogP 3.06, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): Cc1c(Nc2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: ZZNUJYMCCNXOLH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.5, ALogP 6.79, HBA 6, HBD 2, PSA 74.38, QED 0.31
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Nc3cccc(Oc4ccccc4)c3)c2c1C
InChIKey: JBVJCYRTYGXJHQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.45, ALogP 5.23, HBA 7, HBD 1, PSA 88.65, QED 0.44
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(-c4ccccc4)cc3)c2c1C
InChIKey: LGEOOCUQMNDVAD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.45, ALogP 5.1, HBA 6, HBD 1, PSA 79.42, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(N(C)C)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIKey: GTADHMXENUUJMP-QFIPXVFZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 591.74, ALogP 4.31, HBA 11, HBD 3, PSA 124.97, QED 0.19
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4ccccc4C(N)=O)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIKey: WCRZKNCQZBPXIT-SFHVURJKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 591.69, ALogP 3.34, HBA 11, HBD 4, PSA 164.82, QED 0.17
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: LZCAZQHEQOBNGY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 489.59, ALogP 4.67, HBA 5, HBD 0, PSA 52.57, QED 0.55
Compound (SMILES): COCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC
InChIKey: IBQHDBZMXPNKAU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.53, ALogP 4.18, HBA 9, HBD 2, PSA 107.49, QED 0.32
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(CC(C)C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: JBQWPLWSNHELFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 556.88, ALogP 7.51, HBA 5, HBD 1, PSA 81.06, QED 0.25
Compound (SMILES): COC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIKey: GKRJGTIVYVOLGB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.44, ALogP 5.23, HBA 7, HBD 2, PSA 100.68, QED 0.46
Compound (SMILES): Cc1c(OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: PFHWNJLAEABVAZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 469.55, ALogP 4.76, HBA 8, HBD 1, PSA 84.05, QED 0.4
Compound (SMILES): Cc1c(-c2nc3ccccc3[nH]2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: GHYMGHIHLHREIU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 456.51, ALogP 6.59, HBA 6, HBD 2, PSA 91.03, QED 0.31
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1scnc1CCc1ccncc1
InChIKey: DPGSHJNUIUYMMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 394.5, ALogP 3.41, HBA 6, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): CCOCc1c(C(=O)OCC)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: VJTOVJXQBJEOBW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 456.5, ALogP 5.46, HBA 8, HBD 1, PSA 97.88, QED 0.33
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCN1CCC(CCO)CC1
InChIKey: YHHMYGXRMGNXTI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 580.69, ALogP 4.63, HBA 10, HBD 3, PSA 121.73, QED 0.22
Compound (SMILES): CCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(C)C)c(O)c1
InChIKey: PCXRACLQFPRCBB-ZENAZSQFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU243 from CB1 receptor in Sabra rat brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.49, ALogP 5.93, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): CC(=O)c1c(NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: XNWFTRFDCMFMOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 530.8, ALogP 5.36, HBA 6, HBD 2, PSA 101.29, QED 0.34
Compound (SMILES): CC(=O)c1c(C)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: VABNDCKQSCMHJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 471.77, ALogP 6.74, HBA 4, HBD 0, PSA 51.96, QED 0.31
Compound (SMILES): CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: XNTWBVQHBKQHRL-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 446.57, ALogP 1.74, HBA 6, HBD 3, PSA 101.98, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(NCC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: JUNLAJSELSMNNJ-XZOQPEGZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 474.63, ALogP 2.52, HBA 6, HBD 3, PSA 101.98, QED 0.46
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1COCCOC
InChIKey: KFMRYMVQQFVLPX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 486.53, ALogP 5.08, HBA 9, HBD 1, PSA 107.11, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1scnc1CCc1ccncc1
InChIKey: HDOCUDLZEJKKPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 401.49, ALogP 5.37, HBA 5, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): CCN(CC)CCOc1c(C(=O)OC)c2c3c(oc2c2ccccc12)C(=O)c1ccccc1C3=O
InChIKey: OHYFDYUPUPHUDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR kinase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 471.51, ALogP 4.87, HBA 7, HBD 0, PSA 86.05, QED 0.31
Compound (SMILES): COC(=O)c1c(OCCCN(C)C)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: QROZNTBKLCEHDK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR kinase
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 457.48, ALogP 4.48, HBA 7, HBD 0, PSA 86.05, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cc2ccccc2)cc1)c1scnc1CCc1ccncc1
InChIKey: FQOITHDQVNSWTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.52, ALogP 5.17, HBA 4, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): Nc1onc(-c2ccncc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: INBHFJIACZSINN-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.28, ALogP 4.3, HBA 5, HBD 2, PSA 85.17, QED 0.64
Compound (SMILES): COC(=O)c1c(OCCN2CCCC2)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: MPRJXIBHCLPEPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR kinase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.49, ALogP 4.62, HBA 7, HBD 0, PSA 86.05, QED 0.35
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccco1
InChIKey: GWHLEQPYAKBEOB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424.45, ALogP 2.37, HBA 6, HBD 0, PSA 89.29, QED 0.55
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1scnc1CCc1cnoc1
InChIKey: ATTGFYAFMOTITM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 399.81, ALogP 4.34, HBA 6, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): Nc1onc(-c2ccccc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SBWPCNXQABKKDU-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 402.29, ALogP 4.9, HBA 4, HBD 2, PSA 72.28, QED 0.61
Compound (SMILES): CCOC(=O)C(C)Cc1cnc(C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UQXPEJBBTNQSQJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.42, ALogP 5.05, HBA 5, HBD 1, PSA 64.35, QED 0.46
Compound (SMILES): CN(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccc(C#N)cc1
InChIKey: KHCINLLTNWVGDL-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 392.5, ALogP 2.26, HBA 5, HBD 1, PSA 70.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1scnc1CCc1ccncc1
InChIKey: WXIKJWRTWUAZJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.85, ALogP 4.74, HBA 5, HBD 1, PSA 64.11, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)c2scnc2CCc2cnoc2)c1
InChIKey: XIINVNWGRZOSTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 3.48, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CC(C)c1ncc(CCC(=O)O)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FOHFIUWBLJLUNE-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.34, ALogP 4.33, HBA 4, HBD 2, PSA 75.35, QED 0.68
Compound (SMILES): CC(Cc1cnc(C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(=O)O
InChIKey: LMBSNDOGAQMVLU-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 438.37, ALogP 4.57, HBA 4, HBD 2, PSA 75.35, QED 0.65
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCNCCO
InChIKey: UZWFLOSUVZITCB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 526.59, ALogP 3.51, HBA 10, HBD 4, PSA 130.52, QED 0.19
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: PPIIUDQSAOROOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 590.89, ALogP 7.9, HBA 5, HBD 1, PSA 81.06, QED 0.2
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VYGOTEMSIJGVKN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 518.64, ALogP 4.42, HBA 5, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3S(=O)(=O)c1ccc(Br)cc1
InChIKey: FSRQTDZDIFLRDO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 521.43, ALogP 3.52, HBA 5, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Nc4ccccc4)cc3)c2c1C
InChIKey: POLKJJHAWMBKRE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 411.47, ALogP 5.18, HBA 7, HBD 2, PSA 91.45, QED 0.42
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2c1C
InChIKey: ULQSMFYTTHJVOB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 410.48, ALogP 5.03, HBA 6, HBD 1, PSA 79.42, QED 0.45
Compound (SMILES): O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIKey: JHZHWVQTOXIXIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited AChE (unknown origin)
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 286.33, ALogP 0.97, HBA 4, HBD 2, PSA 72.94, QED 0.36
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIKey: MPJURNPNPDQYSY-BGERDNNASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU243 from CB1 receptor in Sabra rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.58, ALogP 7.36, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): CCN(CC)c1ccc(C(=O)C(=O)N2C3CCCC2C2c4c(cc(OC)cc4OC)CCN2C3=O)cc1
InChIKey: ZKGCSCGDAOWMHI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 505.62, ALogP 3.62, HBA 6, HBD 0, PSA 79.39, QED 0.42
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3S(=O)(=O)c1cccc(C)c1
InChIKey: OTDOBGJYCZOIBG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 456.56, ALogP 3.06, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): Cc1cc(=O)oc2cc(OC3CCCC3=O)ccc12
InChIKey: UDCMJKJFGCMHHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 258.27, ALogP 2.6, HBA 4, HBD 0, PSA 56.51, QED 0.78
Compound (SMILES): Cc1cc(=O)oc2cc3oc4c(c3cc12)CCC4
InChIKey: BVRKJVRVZRHNKQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A activity
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 240.26, ALogP 3.34, HBA 3, HBD 0, PSA 43.35, QED 0.57
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(C(=O)c4ccccc4)cc3)c2c1C
InChIKey: VBVIIGBYHUDSMC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.46, ALogP 4.67, HBA 7, HBD 1, PSA 96.49, QED 0.36
Compound (SMILES): Cc1ccn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: ZRKQTGNEIVHLLJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 340.39, ALogP 5.05, HBA 5, HBD 1, PSA 62.35, QED 0.56
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c(C2C=C(C)CC[C@H]2C(C)C)c(O)c1
InChIKey: OMKDBOPYXOZQHE-BGERDNNASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU243 from CB1 receptor in Sabra rat brain
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 372.59, ALogP 7.44, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: ZSBBAWKSCUXVDU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 562.71, ALogP 5.08, HBA 6, HBD 1, PSA 96.38, QED 0.41
Compound (SMILES): COc1cc(OC2CCCCC2=O)cc2oc(=O)cc(C)c12
InChIKey: ANGQKVUVXCBQRC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A activity
Measurement: IC50 = 21410 nM (pChEMBL 4.670000076293945)
Descriptors: MW 302.33, ALogP 3, HBA 5, HBD 0, PSA 65.74, QED 0.82
Compound (SMILES): COc1c(OC2CCCCC2=O)ccc2c(C)cc(=O)oc12
InChIKey: LPPHCEWGXVOJEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A activity
Measurement: IC50 = 11130 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.33, ALogP 3, HBA 5, HBD 0, PSA 65.74, QED 0.82
Compound (SMILES): COc1c(OCC(C)=O)ccc2cc(NC(C)=O)c(=O)oc12
InChIKey: BPSQKFACFYVPBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A activity
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 305.29, ALogP 1.73, HBA 6, HBD 1, PSA 94.84, QED 0.85
Compound (SMILES): Cc1c(O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: NNTUXDNJTJKWBW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 356.39, ALogP 4.76, HBA 6, HBD 2, PSA 82.58, QED 0.55
Compound (SMILES): COc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIKey: HSPWAQROMMFXAW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 370.41, ALogP 5.06, HBA 6, HBD 1, PSA 71.58, QED 0.53
Compound (SMILES): CCCCCc1cc(O)c(C2CC(C)CC[C@H]2C(C)C)c(O)c1
InChIKey: LXIXAVCVBZBXIY-NXYGQSRBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU243 from CB1 receptor in Sabra rat brain
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 318.5, ALogP 6.01, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): CC(=O)c1c(N(C)C)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: UWQVZDDDOKWIOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 500.81, ALogP 6.5, HBA 5, HBD 0, PSA 55.2, QED 0.3
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc5[nH]ccc5c4)c3c2C)cc1
InChIKey: HNNUCKOGRAJMDL-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.51, ALogP 5.97, HBA 5, HBD 2, PSA 67.76, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1cnoc1
InChIKey: HPGOEMWDBCJDOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 333.8, ALogP 3.82, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1c(N)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: OUJGZXOOEJIZEL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.4, ALogP 4.63, HBA 6, HBD 2, PSA 88.37, QED 0.56
Compound (SMILES): CCc1noc(N)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZXSQHTDULMSNMS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.25, ALogP 3.8, HBA 4, HBD 2, PSA 72.28, QED 0.82
Compound (SMILES): CC(=O)c1c(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: PCAFDAFQSCZHCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.76, ALogP 6.01, HBA 5, HBD 1, PSA 77.98, QED 0.37
Compound (SMILES): CC(=O)Nc1c(C#N)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: WUKAECDVNMFOSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 497.77, ALogP 6.06, HBA 5, HBD 1, PSA 87.78, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1noc2ccccc12
InChIKey: TWYDWDXNSAXLDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.86, ALogP 4.98, HBA 5, HBD 1, PSA 68.02, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1ccncc1
InChIKey: OHULTBSHVBNCQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.84, ALogP 4.23, HBA 4, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CC(C)c1noc(N)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VIPDZPOMLGUEEK-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 368.28, ALogP 4.36, HBA 4, HBD 2, PSA 72.28, QED 0.79
Compound (SMILES): CCCCc1noc(N)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BZUJURFRSJLREH-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.3, ALogP 4.58, HBA 4, HBD 2, PSA 72.28, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: ZSKMOWMAENRNKS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 496.57, ALogP 4.11, HBA 8, HBD 2, PSA 103.92, QED 0.38
Compound (SMILES): CNC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIKey: GQRKNYDIIXFMNK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.45, ALogP 4.8, HBA 6, HBD 3, PSA 103.48, QED 0.44
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4n[nH]cc4C4CC4)c3c2C)cc1
InChIKey: RAUKMMLFARMMTG-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.53, ALogP 4.96, HBA 6, HBD 2, PSA 80.65, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: AAIQXNZXWNXHSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 472.76, ALogP 6.19, HBA 4, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)c2scnc2CCc2ccncc2)c1
InChIKey: ZWYIJBSDKBGWSF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 323.42, ALogP 3.88, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1ccccc1NC(=O)c1scnc1CCc1cnoc1
InChIKey: FTSJCDOJMLAHON-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 3.48, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)c1scnc1CCc1ccncc1
InChIKey: CTLMDBPBGZGGPL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.42, ALogP 3.88, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1c(NC(=O)OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: NIUHTNSSXOWVAU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 512.57, ALogP 4.93, HBA 9, HBD 2, PSA 113.15, QED 0.34
Compound (SMILES): CCC(C)c1ncc(CCC(=O)O)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: LMISZOHBOVWDSZ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 438.37, ALogP 4.72, HBA 4, HBD 2, PSA 75.35, QED 0.61
Compound (SMILES): Cc1c(NC(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: VGOAPBUSZLHPJT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 511.59, ALogP 4.5, HBA 8, HBD 3, PSA 115.95, QED 0.32
Compound (SMILES): Nc1onc(Cc2ccccc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VWNGLPRFHOSPAN-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 416.32, ALogP 4.83, HBA 4, HBD 2, PSA 72.28, QED 0.6
Compound (SMILES): CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: KSJVLVHZBFRYDV-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.6, ALogP 1.41, HBA 6, HBD 3, PSA 101.98, QED 0.5
Compound (SMILES): CN(C(=O)CNc1cccc(CNS(C)(=O)=O)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: BLMDGUGNBCFZME-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 460.6, ALogP 1.41, HBA 6, HBD 3, PSA 101.98, QED 0.5
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1scnc1CCc1cnoc1
InChIKey: HHPZWHLDBBZKPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 384.46, ALogP 3.01, HBA 7, HBD 1, PSA 80.49, QED 0.7
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3S(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: YIQNJJJNLKVGQW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 587.53, ALogP 5.73, HBA 5, HBD 0, PSA 76.15, QED 0.38
Compound (SMILES): CCC(C)c1ncc(/C=C/C(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TVPIGTRFTZDWSD-MDZDMXLPSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 450.38, ALogP 4.88, HBA 5, HBD 1, PSA 64.35, QED 0.39
Compound (SMILES): CCC(C)c1ncc(CCC(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: APJPJJBRRATHFI-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 452.4, ALogP 4.8, HBA 5, HBD 1, PSA 64.35, QED 0.48
Compound (SMILES): Nc1onc(CCCO)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AHTWSIDYXQNGKR-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 384.28, ALogP 3.16, HBA 5, HBD 3, PSA 92.51, QED 0.69
Compound (SMILES): Nc1onc(C(F)(F)F)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HYKDZNJZJITYMJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 394.19, ALogP 4.25, HBA 4, HBD 2, PSA 72.28, QED 0.75
Compound (SMILES): CN(C(=O)CNc1ccccc1CNS(C)(=O)=O)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: CZRUZDAXOWSVEH-RBBKRZOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 460.6, ALogP 1.41, HBA 6, HBD 3, PSA 101.98, QED 0.5
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1cccs1
InChIKey: DUZJHLXCAPABTB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 440.52, ALogP 2.84, HBA 6, HBD 0, PSA 76.15, QED 0.54
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3S(=O)(=O)c1ccc(C#N)cc1
InChIKey: DEICWEOUUHPMHI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 467.55, ALogP 2.63, HBA 6, HBD 0, PSA 99.94, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1scnc1CCc1ccncc1
InChIKey: KWBVYWZQUCAOBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 385.49, ALogP 5.24, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2c(O)cccc21
InChIKey: LKYZJAXMQBRFMY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 427.48, ALogP 3.02, HBA 7, HBD 3, PSA 120.99, QED 0.59
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(I)ccc21
InChIKey: LPCUJXQYRGLQFI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.38, ALogP 3.92, HBA 6, HBD 2, PSA 100.76, QED 0.49
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1cccc(Br)c1
InChIKey: XNYJQHGABNFQKM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 510.37, ALogP 4.08, HBA 6, HBD 2, PSA 100.76, QED 0.43
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccccn1
InChIKey: PYHFJIVLNPVUMR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 2694 nM (pChEMBL 5.570000171661377)
Descriptors: MW 432.46, ALogP 2.71, HBA 7, HBD 2, PSA 113.65, QED 0.51
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(OCc3ccccc3)ccc21
InChIKey: PSQQUSCSHUIBGT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 517.61, ALogP 4.89, HBA 7, HBD 2, PSA 109.99, QED 0.36
Compound (SMILES): C/C(=C\CN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)CN1C(=O)CCc2ccccc21
InChIKey: PKOUVYCYGDKEDL-YBFXNURJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 501.6, ALogP 4.84, HBA 5, HBD 0, PSA 52.57, QED 0.55
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCCCC2)cc1
InChIKey: ZAVGJTCHPQJARU-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 476.5, ALogP 4.53, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCCC2)cc1
InChIKey: JYRYTSKKITUYMX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 462.47, ALogP 4.14, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1cccnc1
InChIKey: GNQFTRUCZXVNPH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 432.46, ALogP 2.71, HBA 7, HBD 2, PSA 113.65, QED 0.51
Compound (SMILES): CC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: UYDKZSOZIDJSJS-QTGUNEKASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 337.51, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@H](CCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)CN1C(=O)CCc2ccccc21
InChIKey: BVXJKDHFRHNSRI-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 503.61, ALogP 4.92, HBA 5, HBD 0, PSA 52.57, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCC2)cc1
InChIKey: VBYMLLYILIUSCD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 448.44, ALogP 3.75, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): CCCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: APCOFTXIYFPDTP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.48, ALogP 3.46, HBA 6, HBD 2, PSA 100.76, QED 0.63
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: KGGHNNBMUDVWMS-BPUDTRNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.53, ALogP 5.4, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCN(CCO)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC
InChIKey: MFOBAPCLZHKNOA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 554.65, ALogP 4.24, HBA 10, HBD 3, PSA 121.73, QED 0.2
Compound (SMILES): CCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: RFLDYXNCROKBSH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 425.51, ALogP 3.7, HBA 6, HBD 2, PSA 100.76, QED 0.65
Compound (SMILES): C#CCN(CCO)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC
InChIKey: MQKDXIHEYWTCLH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 564.64, ALogP 3.86, HBA 10, HBD 3, PSA 121.73, QED 0.15
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccnc2)/C1=C(\O)OC/C=C/c1ccccc1
InChIKey: YYAKDYVWWSXAMA-MJQFUSAHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 390.44, ALogP 4.5, HBA 5, HBD 2, PSA 92.01, QED 0.71
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(N4CC(C)OC(C)C4)c3c2C)cc1
InChIKey: MKQOBUSLJOMKNU-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 394.52, ALogP 4.36, HBA 6, HBD 0, PSA 52.41, QED 0.66
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](c2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: OSWHXGQRTJIDDD-NJTBCWBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.55, ALogP 5.98, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2ccsc2)/C1=C(\O)OC/C=C/c1ccccc1
InChIKey: LSPSAOVCFMJODL-PBFFYVTQSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 395.48, ALogP 5.16, HBA 5, HBD 2, PSA 79.12, QED 0.66
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2ccoc2)/C1=C(\O)OC/C=C/c1ccccc1
InChIKey: CMXPIYUVBNIVHO-PBFFYVTQSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.41, ALogP 4.7, HBA 5, HBD 2, PSA 92.26, QED 0.71
Compound (SMILES): C[C@@H](CCCN1C(=O)CCc2ccccc21)N1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: HSONZWPNORZWDX-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 503.61, ALogP 5.06, HBA 5, HBD 0, PSA 52.57, QED 0.55
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)COc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: FPIUKAAHOYRXRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.56, ALogP 4.12, HBA 6, HBD 0, PSA 61.8, QED 0.57
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](Cc2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: RYZDUFJVVMVCJX-QBMXVRPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 399.58, ALogP 5.85, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCc2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: QXGODTNSOZTPPI-TZIIFLTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.61, ALogP 6.24, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCc1ccccc1
InChIKey: QGFNJUXJDMUKDY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.5, ALogP 3.51, HBA 6, HBD 2, PSA 100.76, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C
InChIKey: PLCOPSHWDAKIJP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 425.51, ALogP 3.62, HBA 6, HBD 2, PSA 100.76, QED 0.66
Compound (SMILES): NC(=O)CCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: MPTQKSPEJZGPKG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.45, ALogP 1.53, HBA 7, HBD 3, PSA 143.85, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C(C)(C)NC(=O)CC(F)(F)F)cc1
InChIKey: VXWUBIQOYBQHGZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.43, ALogP 3.6, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): O=C(O)CCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: ZBTSHVSBDIPULX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.44, ALogP 2.13, HBA 7, HBD 3, PSA 138.06, QED 0.57