lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: XZNBYPWHHNKCLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 327.39, ALogP 4.3, HBA 3, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)cc1Br
InChIKey: ZXCHHWOWYQRGIU-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 527.42, ALogP 6.87, HBA 4, HBD 3, PSA 79.04, QED 0.22
Compound (SMILES): CO[C@]1(C#C[C@](O)(c2ccccc2)c2cccnc2)CN2CCC1CC2
InChIKey: ZGBSEJYQXDWFRF-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2ccncc2)CN2CCC1CC2
InChIKey: NSEVJPOKAGLQCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): Cc1[nH]cnc1C#CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
InChIKey: AWCXYHRDQYLOQJ-UKILVPOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.56, ALogP 2.34, HBA 4, HBD 3, PSA 104.11, QED 0.5
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC/C=C/c1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: CPRRWWFKLKISFM-ONEVPWEASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.55, ALogP 2.69, HBA 4, HBD 3, PSA 104.11, QED 0.5
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: YRUPPMIFHJOEEH-JTHBVZDNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.54, ALogP 2.22, HBA 4, HBD 3, PSA 104.11, QED 0.51
Compound (SMILES): Nc1ncc(CCNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)s1
InChIKey: MUGJZMCWTXKAIF-RBBKRZOGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 463.61, ALogP 2.53, HBA 6, HBD 3, PSA 114.34, QED 0.47
Compound (SMILES): CO[C@]1(C#CC(O)(c2cccnc2)c2cccnc2)CN2CCC1CC2
InChIKey: KXTCGQZDSVQUGY-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.43, ALogP 1.83, HBA 5, HBD 1, PSA 58.48, QED 0.86
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cc(C)on4)oc3C)ccc21
InChIKey: DZEBXLFVYQEPOX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.47, ALogP 4.71, HBA 6, HBD 1, PSA 98.59, QED 0.57
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: ZQRZKMBCCNQODX-LMTLIKQPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 532.06, ALogP 5.27, HBA 5, HBD 1, PSA 80.31, QED 0.47
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC/C=C/c1c[nH]cn1
InChIKey: MKORXOACFPFQHY-VMPITWQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 441.51, ALogP 1.65, HBA 6, HBD 3, PSA 125.95, QED 0.47
Compound (SMILES): Cc1nc[nH]c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: RHTBQGNSMWIGIR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.5, ALogP 1.45, HBA 6, HBD 3, PSA 125.95, QED 0.5
Compound (SMILES): COc1cccc2[nH]c(-c3ccc(NC(=O)Nc4ccc(-c5nc6c(OC)cccc6[nH]5)cc4)cc3)nc12
InChIKey: XSGKPKPKCFGKSM-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 504.55, ALogP 6.43, HBA 5, HBD 4, PSA 116.95, QED 0.21
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc[nH]cc-3n2)cc1)Nc1ccc(-c2nc3cc[nH]cc-3n2)cc1
InChIKey: PCEMZHROCXLQSS-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.47, ALogP 5.11, HBA 5, HBD 4, PSA 124.27, QED 0.3
Compound (SMILES): CC[C@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XQWUEDSGGNBHSG-RBBKRZOGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CC[C@@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XQWUEDSGGNBHSG-IRLDBZIGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: IHTDUZYFQXWLFI-QRTMHTFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 527.01, ALogP 4.6, HBA 5, HBD 1, PSA 93.2, QED 0.51
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1
InChIKey: RKKVNGJZKXHWLC-UEDWGHLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 505.01, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)s1
InChIKey: ZNQRUDKFVKKQPH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.54, ALogP 1.45, HBA 8, HBD 3, PSA 136.18, QED 0.48
Compound (SMILES): CCNS(=O)(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GQVZBTQEZOGYGW-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 507.02, ALogP 3.92, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccccc1
InChIKey: VYKYONMUUZZHKY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 312.42, ALogP 2.69, HBA 3, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: HUTGFKUTTGDNOK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 342.44, ALogP 2.7, HBA 4, HBD 2, PSA 70.25, QED 0.81
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIKey: GVBAIQGUTPWWPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition bRaf kinase activity
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 327.82, ALogP 4.8, HBA 3, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccccc1)CC2
InChIKey: BONFVDJOYDFOEN-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.54, ALogP 3.25, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): COc1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: WUDAAQNUDBBHTO-ZEQKJWHPSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.57, ALogP 3.25, HBA 5, HBD 2, PSA 65.04, QED 0.77
Compound (SMILES): O=C1CCC(=O)N1C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GAJCADWIBLABNU-GUJKFWMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.95, ALogP 4.63, HBA 4, HBD 0, PSA 71.52, QED 0.58
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(Cl)cc1
InChIKey: PXZWAKNYGHYHEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 346.86, ALogP 3.35, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccc(Cl)c1)CC2
InChIKey: ULIDDDOUQBKLCU-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.99, ALogP 3.9, HBA 4, HBD 2, PSA 55.81, QED 0.76
Compound (SMILES): O=C1NCN(c2ccc(Cl)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2
InChIKey: JOHACOBDYIRESQ-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.98, ALogP 4.04, HBA 4, HBD 2, PSA 55.81, QED 0.73
Compound (SMILES): O/N=C1/CCc2cc(-c3[nH]c(-c4ccccc4)nc3-c3ccncc3)ccc21
InChIKey: VSBSSDLCXXCVJB-OOAXWGSJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 366.42, ALogP 4.93, HBA 4, HBD 2, PSA 74.16, QED 0.4
Compound (SMILES): O/N=C1/CCCc2cc(-c3[nH]c(-c4ccccc4)nc3-c3ccncc3)ccc21
InChIKey: HAIZQQJAQGXPNW-HFTWOUSFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.45, ALogP 5.32, HBA 4, HBD 2, PSA 74.16, QED 0.37
Compound (SMILES): CCCC1(CC(=O)O)OCCc2c1oc1ccccc21
InChIKey: FUTVGUVFFGQFNH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 274.32, ALogP 3.48, HBA 3, HBD 1, PSA 59.67, QED 0.93
Compound (SMILES): CC1(CC(=O)O)OCCc2c1oc1c(Cl)ccc(Cl)c21
InChIKey: QRJGLGSVEKFLBA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.15, ALogP 4, HBA 3, HBD 1, PSA 59.67, QED 0.91
Compound (SMILES): CCC1(CC(=O)O)OCCc2c1oc1c(Cl)ccc(Cl)c21
InChIKey: AAXPYVOHUVYIFH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 329.18, ALogP 4.39, HBA 3, HBD 1, PSA 59.67, QED 0.91
Compound (SMILES): O=C1NCN(c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)cc1)CC2
InChIKey: VWWCTDHSGVMZPL-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457.98, ALogP 4.04, HBA 4, HBD 2, PSA 55.81, QED 0.73
Compound (SMILES): COc1ccc(N2CNC(=O)C23CCN([C@@H]2CCCC[C@@]2(O)c2ccc(Cl)cc2)CC3)cc1
InChIKey: GNWJPBZDDXTBAA-ZEQKJWHPSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 470.01, ALogP 3.91, HBA 5, HBD 2, PSA 65.04, QED 0.71
Compound (SMILES): CCCC1(CC(=O)O)OCCc2c1oc1c(Cl)ccc(Cl)c21
InChIKey: CXFDUKPPFNLZQM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 343.21, ALogP 4.78, HBA 3, HBD 1, PSA 59.67, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5Cl)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: MPKZAVFMYJALAY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CCCCC1(CC(=O)O)OCCc2c1oc1c(Cl)ccc(Cl)c21
InChIKey: XGLFMFKNACBKDW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.23, ALogP 5.17, HBA 3, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): O=C1NCN(C2CCC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: SYGCNNXMTSJKQR-SFTDATJTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.54, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CC(C)(N)C#Cc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: WHJZGZLLYCQKOO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.7, ALogP 4.74, HBA 7, HBD 2, PSA 87.38, QED 0.48
Compound (SMILES): COc1cccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1
InChIKey: QIWGSGWQNAQCDH-ZEQKJWHPSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.57, ALogP 3.25, HBA 5, HBD 2, PSA 65.04, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccccn1)CC2
InChIKey: VOWCZDGOCSGDQG-ZJSXRUAMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 406.53, ALogP 2.64, HBA 5, HBD 2, PSA 68.7, QED 0.82
Compound (SMILES): O=C1NCN(c2ccc(C(F)(F)F)cc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: NAWHVDJFVKAWPZ-GOTSBHOMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 457.54, ALogP 5.16, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): COc1ccc(N2CNC(=O)C23CCN([C@H]2CCCC[C@H]2c2ccccc2)CC3)cc1
InChIKey: ZHOUQPQHJWNVFX-ZEQRLZLVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.57, ALogP 4.15, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O/N=C/c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1O
InChIKey: DRGQCGZEPBBEIZ-YDZHTSKRSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 356.38, ALogP 4.32, HBA 5, HBD 3, PSA 94.39, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5OC)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: YDUJXUZNKIBUEF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(OC)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: OLIHDMQNBFBNIO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccnc1)CC2
InChIKey: DQALBJZNLDLJRD-ZJSXRUAMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.53, ALogP 2.64, HBA 5, HBD 2, PSA 68.7, QED 0.82
Compound (SMILES): CCCN1CNC(=O)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: LJMDGQMIYHIQTC-PMACEKPBSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.53, ALogP 3.35, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1ccc(N2CNC(=O)C23CCN([C@H]2CCCC[C@H]2c2ccccc2)CC3)cc1
InChIKey: VXKZVESPFFFPCX-ZEQRLZLVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 403.57, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O/N=C/c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1Cl
InChIKey: UFZUMHLMGJFCAD-ZMOGYAJESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.83, ALogP 5.27, HBA 4, HBD 2, PSA 74.16, QED 0.29
Compound (SMILES): C/C(=N\O)c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: BEBUWUNFKKTILY-CVKSISIWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.41, ALogP 5, HBA 4, HBD 2, PSA 74.16, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(OC)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: VHCMKIWJHOKZOE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): CCCN1CNC(=O)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccccc1)CC2
InChIKey: ZSPGHWOXTYMDMQ-DENIHFKCSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.53, ALogP 2.45, HBA 4, HBD 2, PSA 55.81, QED 0.85
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BGKNBDGHNBOSGD-MRXNPFEDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.41, ALogP 2.74, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: BWZJBXAPRCVCKQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.64, ALogP 5.8, HBA 6, HBD 1, PSA 61.36, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1Cl)N1CCC(N2CCCC2)CC1
InChIKey: DCEAJJZHQFOWRL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 518.09, ALogP 6.46, HBA 6, HBD 1, PSA 61.36, QED 0.33
Compound (SMILES): CC(C)(N)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: OZEUHFQBMMLXLH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.73, ALogP 5.32, HBA 7, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5cccc(C(F)(F)F)c5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: OILNSCATNARSBR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: CCRCXMULVNXGOT-MRXNPFEDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.41, ALogP 2.74, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3cccc4ccc(O[11CH3])cc34)CC2)c1=O
InChIKey: GKTQBPYMIGXPKG-JVVVGQRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 22.01 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.52, ALogP 1.71, HBA 8, HBD 0, PSA 72.6, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccccc5C(F)(F)F)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: IOTRJIZEQHVEOO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: IVZGEIYAIJCDDR-AEKIIXOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 971.13, ALogP -1.26, HBA 14, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NCc2cccc(F)c2)[C@@H](O)[C@H]1O
InChIKey: HSCMZQCJFWWWEJ-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 452.9, ALogP 1.31, HBA 9, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: BVWSIHNUHWGLEX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 460.5, ALogP 2.67, HBA 10, HBD 1, PSA 129.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(Cl)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: HLTWCJCIPYYETO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccccc2)c2ccccc2)CN2CCC1CC2
InChIKey: WUMIJQZPHGJALC-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 347.46, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(OC)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: UAXKZWUMGLHFAO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): O=C(O)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: DZOZBHZWCFMSKH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.96, ALogP 4.39, HBA 3, HBD 1, PSA 74.68, QED 0.6
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NCCc2cccc(F)c2)[C@@H](O)[C@H]1O
InChIKey: CFKLXMLIJIVCLK-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 466.93, ALogP 1.36, HBA 9, HBD 4, PSA 125.19, QED 0.4
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NCCC(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: IHCAEVVKKTZTSQ-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.06, ALogP 3.2, HBA 9, HBD 4, PSA 125.19, QED 0.25
Compound (SMILES): CO[C@@]1(C#CC(O)(c2ccccc2)c2ccccc2)CN2CCC1CC2
InChIKey: WUMIJQZPHGJALC-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 347.46, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIKey: VBKBVALDNMYEBZ-WTQRLHSKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 353.51, ALogP 3.57, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): O=C(NCc1cccc(Cl)c1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ALMUTPRGHJVYGI-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 671.35, ALogP 4, HBA 9, HBD 4, PSA 125.19, QED 0.17
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CCC(=O)O)C(=O)O
InChIKey: PBRHWMMNEISHGS-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine--D-glutamate ligase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97RU8
Assay: Inhibitory activity against MurD from Streptococcus pneumoniae
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.33, ALogP 2.09, HBA 5, HBD 4, PSA 150.23, QED 0.45
Compound (SMILES): CCn1c2ccccc2c2cc(NC(P(=O)(O)O)P(=O)(O)O)ccc21
InChIKey: FOIJEVZWWJSXFM-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.27, ALogP 2.87, HBA 4, HBD 5, PSA 132.02, QED 0.43
Compound (SMILES): O=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UITITPRUOJYYPF-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 600.87, ALogP 2.56, HBA 9, HBD 4, PSA 125.19, QED 0.24
Compound (SMILES): O=C1NCN(C2CCCC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: QRKPPPGKRFLBQU-VXKWHMMOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.56, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): N/C(=N\O)c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: RRQDQBVVMFQWPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.4, ALogP 3.9, HBA 4, HBD 3, PSA 100.18, QED 0.22
Compound (SMILES): CN1CNC(=O)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: CKXAQMGKZSXCDI-ROUUACIJSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.47, ALogP 2.57, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CCN1CNC(=O)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: PAHNNPSAOOZNAN-OALUTQOASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.5, ALogP 2.96, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(NC1CCC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YUOKEETUCXPRGI-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 600.87, ALogP 2.7, HBA 9, HBD 4, PSA 125.19, QED 0.25
Compound (SMILES): CC(=O)NC(C)(C)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: LBJKDVWECYXKJZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 560.77, ALogP 5.5, HBA 7, HBD 2, PSA 90.46, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(C)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: RLXWTYPPMJNURK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 474.53, ALogP 2.98, HBA 10, HBD 1, PSA 129.42, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(C)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: KBKMBTRVTSCGHX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.53, ALogP 2.98, HBA 10, HBD 1, PSA 129.42, QED 0.37
Compound (SMILES): OC1CCc2cc(-c3[nH]c(-c4ccccc4)nc3-c3ccncc3)ccc21
InChIKey: SRJZHPJMEZGLLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 353.43, ALogP 4.79, HBA 3, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): CCCCCN1CNC(=O)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: KLZIJMXVBVGSNF-VXKWHMMOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 383.58, ALogP 4.13, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CCC(N)(CC)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: OHOGGIZZDHRWBN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 546.79, ALogP 6.1, HBA 7, HBD 2, PSA 87.38, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(CC(=O)Nc4ccccc4Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: VGQQNYGQHGACFL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 469.93, ALogP 2.86, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCC(Cc2ccccc2)CC1
InChIKey: JJASEQKIAWPATA-NLJXWPIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 705.02, ALogP 4.51, HBA 9, HBD 3, PSA 116.4, QED 0.19
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DDZMPSRTWAYOEY-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 709.97, ALogP 3.52, HBA 10, HBD 3, PSA 119.64, QED 0.2
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)c(Cl)c1)CC2
InChIKey: RKMMJWDZCDSCHI-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 474.43, ALogP 4.55, HBA 4, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5cccc(OC)c5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: TWNLJNRWYREDIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: PYZMHDHWCBNNIV-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 384.85, ALogP 0.14, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UUDKVUOONJCNHM-AEISUSGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 398.88, ALogP 0.53, HBA 9, HBD 4, PSA 125.19, QED 0.54
Compound (SMILES): O=C(NC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UJZLLTCIXYYLAN-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 586.84, ALogP 2.31, HBA 9, HBD 4, PSA 125.19, QED 0.26
Compound (SMILES): CCCCCCN1CNC(=O)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: GHJVGGZOHMLPAG-GOTSBHOMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 397.61, ALogP 4.52, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccccc5OC)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: FHVPRDYQIAZXMF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): O=C(NC1CC1)[C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: SBQDAHCQAHFDOM-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 410.89, ALogP 0.67, HBA 9, HBD 4, PSA 125.19, QED 0.53
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCC(Cc2ccccc2)CC1
InChIKey: RFPVCFSZJLLPQD-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 529.07, ALogP 2.87, HBA 9, HBD 3, PSA 116.4, QED 0.42
Compound (SMILES): O=C1NCN(C2CC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: AOGBPYZNCZHLNO-PMACEKPBSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 353.51, ALogP 3.1, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5C(F)(F)F)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: VSKYJNJABJKLAI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIKey: VBKBVALDNMYEBZ-DHIUTWEWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 353.51, ALogP 3.57, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCOCC1
InChIKey: FZOANTXMSWZBQJ-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 616.87, ALogP 1.89, HBA 10, HBD 3, PSA 125.63, QED 0.29
Compound (SMILES): Oc1cc(-c2[nH]c(-c3ccccc3)nc2-c2ccnnc2)ccc1Cl
InChIKey: HRCICYDCQKXUPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 348.79, ALogP 4.56, HBA 4, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): Nc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(Cl)c(O)c2)n1
InChIKey: OKHHFJVOMXBGTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 363.81, ALogP 4.14, HBA 5, HBD 3, PSA 100.71, QED 0.51
Compound (SMILES): OCc1cccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1
InChIKey: VSUBTSHXVQUZCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition bRaf kinase activity
Measurement: IC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.39, ALogP 4.3, HBA 3, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): OCc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1O
InChIKey: XSPXTJQCESOGST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 343.39, ALogP 4, HBA 4, HBD 3, PSA 82.03, QED 0.52
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)C2CCCC2)CN2CCC1CC2
InChIKey: VDLFTAVQHMFQHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 339.48, ALogP 3.18, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)C2CCC2)CN2CCC1CC2
InChIKey: MTAUYQIIHXMBJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 325.45, ALogP 2.79, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21
InChIKey: OQMLSKSSPKAKJQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory activity against PDE2 by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.33, ALogP 1.98, HBA 6, HBD 1, PSA 88.33, QED 0.73
Compound (SMILES): OCc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1Cl
InChIKey: UHESUBCPHYMNSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 361.83, ALogP 4.95, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): O/N=C/c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: SNRTVQGDEVGTKE-OEAKJJBVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.39, ALogP 4.61, HBA 4, HBD 2, PSA 74.16, QED 0.32
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2
InChIKey: XVLVHGFDOYQUOJ-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.53, ALogP 3.38, HBA 4, HBD 2, PSA 55.81, QED 0.79
Compound (SMILES): Cc1ccccc1[C@]1(O)CCCC[C@H]1N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: GZULFGFRHZXXKQ-ZEQKJWHPSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.57, ALogP 3.55, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: IVZGEIYAIJCDDR-JPRYDEJLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 971.13, ALogP -1.26, HBA 14, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: USHRPXXEHVORLX-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 462.96, ALogP 1.87, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): CCCCCCn1cc(C(=O)Nc2cccc3ccccc23)c(=O)c2ccccc21
InChIKey: RMSJFQOLSVAHTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.51, ALogP 5.99, HBA 3, HBD 1, PSA 51.1, QED 0.39
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccs2)SC1=S
InChIKey: CEIMGRLZNNVXBO-DAXSKMNVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 285.37, ALogP 2.03, HBA 5, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccccc5Cl)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: CIEOLLDIUUWRAM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35