lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](O)[C@@H](COCCc1ccccc1)n1cnc2c(N)ncnc21
InChIKey: AGLLOYCRAOLWDZ-GXTWGEPZSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Adenosine deaminase (ADA) of calf intestine
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 327.39, ALogP 1.59, HBA 7, HBD 2, PSA 99.08, QED 0.64
Compound (SMILES): CCCCOC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: JLZPQJZPCMKWRD-VHSXEESVSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Adenosine deaminase (ADA) of calf intestine
Measurement: Ki = 123.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 279.34, ALogP 1.15, HBA 7, HBD 2, PSA 99.08, QED 0.74
Compound (SMILES): CCC[C@H]1C(c2ccc(C)cc2)C[C@H]2CCC1N2C
InChIKey: QCRUGFCHRLZVTK-VEZWFGLTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 257.42, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccccc1)[C@@H]2c1ccccc1
InChIKey: URXGPOFPBIBVGT-OAHAVBBTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCCC[C@H]1C(c2ccc(C)cc2)C[C@H]2CCC1N2C
InChIKey: BGNPBRDPWFXAKX-SMVLHYPJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: IC50 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 271.45, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COC(=O)[C@H]1C(c2ccccc2)C[C@H]2CCC1N2C
InChIKey: OMBOXYLBBHNWHL-URGYJCLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCC[C@H]1C(c2ccc(F)cc2)C[C@H]2CCC1N2C
InChIKey: RRYKNJJWPDGZLY-XNIRIUNOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 261.38, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCC[C@H]1C(c2ccccc2)C[C@H]2CCC1N2C
InChIKey: ZWPCJQABQGIZIQ-XNIRIUNOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-UEKLYDJUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: IC50 = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1
InChIKey: MSYKRHVOOPPJKU-BDAKNGLRSA-N
Target: Synaptic vesicle glycoprotein 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02563
Assay: Displacement of [3H]-2-[4-(3-azidophenyl)-2-oxo-1-pyrrolidinyl]butanamide from SV2A levetiracetam binding site in Sprague-Dawley rat cerebral cortex membranes after 120 mins by liquid scintillation counting method
Measurement: Ki <= 1000 nM (pChEMBL 6)
Descriptors: MW 212.29, ALogP 0.9, HBA 2, HBD 1, PSA 63.4, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O
InChIKey: JXFPKICARFQMQZ-YGPDHOBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 555.64, ALogP 2.52, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: XLVQVCOZHAPLOB-JHVJFLLYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 438.53, ALogP 0.82, HBA 5, HBD 4, PSA 138.75, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1nc2ccccc2[nH]1
InChIKey: DANFDLDCLSODGV-IGKIAQTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration required to double the agonist concentration to achieve the original response in mu receptor from mouse vas deferens (MVD)
Measurement: Kd = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 511.63, ALogP 3.07, HBA 5, HBD 4, PSA 124.34, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1
InChIKey: BSHPERRUISLIDL-SZJUTTIESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 511.63, ALogP 3.59, HBA 5, HBD 4, PSA 124.34, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1C(=O)O
InChIKey: DXOXCVOYUDIQCK-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 541.61, ALogP 3.02, HBA 7, HBD 4, PSA 150.78, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: GKMIMMIVGJGXPV-ACRUOGEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 482.54, ALogP 0.28, HBA 6, HBD 5, PSA 176.05, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: XLVQVCOZHAPLOB-NQERJWCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes
Measurement: Ki = 0.301 nM (pChEMBL 9.520000457763672)
Descriptors: MW 438.53, ALogP 0.82, HBA 5, HBD 4, PSA 138.75, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: PVNQCTDTZFGLFA-ACRUOGEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes
Measurement: Ki = 0.289 nM (pChEMBL 9.539999961853027)
Descriptors: MW 482.54, ALogP 0.28, HBA 6, HBD 5, PSA 176.05, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)c1nc2ccccc2[nH]1
InChIKey: BSHPERRUISLIDL-WMEMMNBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 511.63, ALogP 3.59, HBA 5, HBD 4, PSA 124.34, QED 0.31
Compound (SMILES): CN1C2CC[C@@H]1CC2c1ccnnc1
InChIKey: CZOBPXOJOUBLHR-KPPDAEKUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 189.26, ALogP 1.43, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CC(C)C(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)F
InChIKey: QIBCNTBFHAAXOX-LOWNFYCTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 465.51, ALogP 2.8, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
InChIKey: CMBIVIIMBVYXLE-DHLKQENFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 440.55, ALogP 4.08, HBA 4, HBD 3, PSA 95.24, QED 0.45
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNc1cc(Cl)nc(N)n1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: FCJHKDCKMOKADV-QNBYZOTOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 680.06
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNc1ccnc(N)n1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: XVACWVZVAPSBOM-UUHDBFKSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 645.61
Compound (SMILES): CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNc1cc(Cl)nc(N)n1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: LJRHHCQQRGXIOI-KELXWSOVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 758.19
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCSc1ncccn1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: YYPMHVQMQHODEM-YPLBYMLXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 647.65
Compound (SMILES): CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCSc1ncccn1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: RBPMKQZFSNREQU-HNGVNFMBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 725.79
Compound (SMILES): CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: RYQMPGLCCOYWRL-DJFMQGRNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 696.72
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ncnc1[N+](=O)[O-])B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: PUAXFDUBSXIIPX-LGEWQPPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 649.56
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ncnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: IONQLTMTCLNTBL-LGEWQPPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 619.58
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: QQRORDHWBPBFPB-QAESLYCISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 603.57
Compound (SMILES): CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1[N+](=O)[O-])B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: KQQSKYMZRVXHEM-DJFMQGRNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 726.71
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2C)[C@H]4O5
InChIKey: ASOVJVGZJDVADR-UCDXVGGRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity in mouse vas deferens
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 581.67, ALogP 2.26, HBA 8, HBD 5, PSA 121.65, QED 0.27
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@H]4[C@@H](C2)N(C)CC[C@]314)C[C@H]1[C@H]2Cc3ccc(OC)c4c3[C@@]1(CCN2C)[C@H]5O4
InChIKey: BOZJVDGQCWRTFI-NSHPJJRGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity in mouse vas deferens
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 577.73, ALogP 4.64, HBA 6, HBD 1, PSA 59.19, QED 0.48
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1[N+](=O)[O-])B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: LWXBFBPUMMACHQ-YPCYPUGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 648.57
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O.Cl
InChIKey: KXZSMOLMRHMZDG-PWGAQZMISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 460.34
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1nnnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: FIGIOKBZLUCQEU-NFFAHRQRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 620.56
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@H]3[C@H]1C5)C[C@H]1[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2C)[C@H]4O5
InChIKey: FQDLQNNQZHIEQC-MSLLCSOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity in mouse vas deferens
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 549.67, ALogP 4.03, HBA 6, HBD 3, PSA 81.19, QED 0.39
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNc1ncccn1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: PSTRQUVIBZHGJW-YPLBYMLXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 630.6
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNc1ccccn1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: WFPBDRINDWLWLJ-DJFMQGRNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 629.61
Compound (SMILES): C=CCN1C[C@H](C)[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: TXZPROJVVZKUCS-VVZHRXSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): C=CCN1C[C@H](C)[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@@H]1C
InChIKey: TXZPROJVVZKUCS-AOJNWGRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 3895 nM (pChEMBL 5.409999847412109)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): C=CCN1C[C@H](C)[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: TXZPROJVVZKUCS-VRUMLPLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 9905 nM (pChEMBL 5)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(C)C[C@@H]2C)cc1
InChIKey: BNEAXOWTFLKGSP-YADARESESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki > 5917 nM (pChEMBL 5.228000164031982)
Descriptors: MW 409.57, ALogP 4.66, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(C)C[C@H]2C)cc1
InChIKey: BNEAXOWTFLKGSP-NTKDMRAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 3322 nM (pChEMBL 5.480000019073486)
Descriptors: MW 409.57, ALogP 4.66, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C(C)[C@H]3[C@H]1C5
InChIKey: IDNRCZFCNAZKHZ-RIAUUXGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.53, ALogP 5.18, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): C/C=C/CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C(C)[C@H]3[C@H]1C5
InChIKey: FOABREBCGIGLAE-DYTMKRRISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 412.53, ALogP 5.18, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)[C@@H]1CCN(C(=O)N(C)[C@H]2CCN(C3CCC(C)(C)CC3)C2)C1
InChIKey: HCNXPYMDAMAEAE-RPBOFIJWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 590.76, ALogP 6.68, HBA 4, HBD 0, PSA 47.1, QED 0.39
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)[C@H]1CCN(C(=O)N(C)[C@@H]2CCN(C3CCC(C)(C)CC3)C2)C1
InChIKey: HCNXPYMDAMAEAE-LOSJGSFVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 590.76, ALogP 6.68, HBA 4, HBD 0, PSA 47.1, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1NC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: KHXWGZGVODXABJ-ARNLJNQMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Binding affinity against cruzaine
Measurement: Ki = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 504.63, ALogP 2.94, HBA 5, HBD 2, PSA 98.82, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: XVXGIBWJZKQFOS-ARNLJNQMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against human cathepsin K
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 490.6, ALogP 2.59, HBA 5, HBD 1, PSA 90.03, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: UDPRWQLZVHVIPZ-GSLIJJQTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against human cathepsin K
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 503.64, ALogP 3.82, HBA 4, HBD 1, PSA 86.79, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1OC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: SRHXJKCCOBQAOP-ZDXQCDESSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against human cathepsin K
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.58, ALogP 2.13, HBA 6, HBD 1, PSA 99.26, QED 0.64
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N(C(=O)c2ccc(Oc3ccccc3)cc2)c2nc(C(=O)O)cs2)CC1
InChIKey: BJHLUNPROPFOQR-BGYRXZFFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 478.61, ALogP 6.89, HBA 5, HBD 1, PSA 79.73, QED 0.42
Compound (SMILES): C[C@@H]1CCCC[C@H]1N(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc(C(=O)O)cs1
InChIKey: SORWKNICPKNNRF-IIBYNOLFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 436.53, ALogP 5.86, HBA 5, HBD 1, PSA 79.73, QED 0.52
Compound (SMILES): C[C@H]1CC[C@@H](N(C(=O)c2ccc(Oc3ccccc3)cc2)c2nc(C(=O)O)cs2)CC1
InChIKey: YTKFOIQXUYHGOW-MAEOIBBWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 436.53, ALogP 5.86, HBA 5, HBD 1, PSA 79.73, QED 0.52
Compound (SMILES): C[C@@H]1C[C@@H](N(C(=O)c2ccc(Oc3ccccc3)cc2)c2ncc(C(=O)O)s2)CC(C)(C)C1
InChIKey: ZLQWPEVRGVSPQI-IEBWSBKVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 464.59, ALogP 6.5, HBA 5, HBD 1, PSA 79.73, QED 0.45
Compound (SMILES): C[C@@H]1C[C@@H](N(C(=O)c2ccc(Oc3ccccc3)cc2)c2nc(C(=O)O)cs2)CC(C)(C)C1
InChIKey: AIWFITKJNIZIRH-IEBWSBKVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 464.59, ALogP 6.5, HBA 5, HBD 1, PSA 79.73, QED 0.45
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1CC(OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F)C(C)C
InChIKey: HEPRFYCVWWRMAE-JZHHYDKJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 724.75, ALogP 4.05, HBA 7, HBD 4, PSA 163.37, QED 0.18
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1CC(c2ccccc2)C[C@@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F)C(C)C
InChIKey: AMZZGYSKKBGEAC-CIHTZBNNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 694.72, ALogP 4.25, HBA 6, HBD 4, PSA 154.14, QED 0.2
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1CC(C2CCCCC2)C[C@@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F)C(C)C
InChIKey: UCOUPAPCCRXGDZ-CIHTZBNNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 700.77, ALogP 4.67, HBA 6, HBD 4, PSA 154.14, QED 0.19
Compound (SMILES): CC[C@H]1C[C@H]2C[C@H]3C4Nc5ccc(OC)cc5C4CCN(C2)C13
InChIKey: MRZGFGZACXZCAM-GCEBAUNBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 8554 nM (pChEMBL 5.070000171661377)
Descriptors: MW 312.46, ALogP 3.71, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): COc1ccc2c(c1O)[C@@]13C=C(C#N)CC[C@@]1(OC)[C@@H](C2)N(C)CC3
InChIKey: QWWYRGKGEGISFR-NSISKUIASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H][DAMGO] from mu opioid receptor of rat brain membranes
Measurement: Ki = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 340.42, ALogP 2.53, HBA 5, HBD 1, PSA 65.72, QED 0.9
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: MCSOAHVAIJXNDN-ZTFGCOKTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6]-deltorphin II from delta opioid receptor of rat brain membranes
Measurement: Ki = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.39, ALogP 1.38, HBA 5, HBD 2, PSA 70, QED 0.82
Compound (SMILES): COc1ccc2c(c1O)[C@@]13C=C(C#N)CC[C@@]1(O)[C@@H](C2)N(C)CC3
InChIKey: ZMCMSGKSLGXFGS-ATZDWAIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H][DAMGO] from mu opioid receptor of rat brain membranes
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 326.4, ALogP 1.87, HBA 5, HBD 2, PSA 76.72, QED 0.82
Compound (SMILES): COc1ccc2c(c1OC)[C@@]13C=C(C#N)CC[C@@]1(O)[C@@H](C2)N(C)CC3
InChIKey: MNCVRVFRFKEAMM-NSISKUIASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H][DAMGO] from mu opioid receptor of rat brain membranes
Measurement: Ki = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 340.42, ALogP 2.18, HBA 5, HBD 1, PSA 65.72, QED 0.89
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: JIZIIPYPMGBADK-QLBRKBSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 391.47, ALogP 2.97, HBA 5, HBD 1, PSA 59, QED 0.87
Compound (SMILES): C=CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YTYSMQUWSIEJSV-XFWGSAIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to opioid receptor mu from rat brain membranes
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 341.41, ALogP 1.96, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: FCIDDJPMOSRHJG-XFKAJCMBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 315.37, ALogP 1.4, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CCO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5
InChIKey: YNNFSTLAUJEYHI-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to opioid receptor mu from rat brain membranes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 433.55, ALogP 3.79, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2cccc3ccccc23)[C@H]1C5
InChIKey: QCOHCCAYFMDVKX-HBMTYJCASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to opioid receptor mu from rat brain membranes
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 441.53, ALogP 4.12, HBA 5, HBD 1, PSA 59, QED 0.66
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: BROLKJHQMMXCRO-LJYZBVLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to opioid receptor mu from rat brain membranes
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 405.49, ALogP 3.36, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2c(Cl)cccc2Cl)[C@H]1C5
InChIKey: WOAFLDTXSHAUKV-QLBRKBSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to opioid receptor mu from rat brain membranes
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 460.36, ALogP 4.28, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): CCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YZUKMCNAQHMHIQ-ORZNUPDKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.55, ALogP 4.35, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): CC(C)N1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: HWYXZCQCAXCQOR-SXPGVMETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 402.49, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): CCCCC1c2c([nH]c3ccccc23)[C@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@H]13
InChIKey: RJLOZLWGWXBUEL-SXHSOPGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.58, ALogP 5.71, HBA 3, HBD 1, PSA 37.49, QED 0.58
Compound (SMILES): CC(C)=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YAIPVGIZVNJFSG-ORZNUPDKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.53, ALogP 4.13, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): CC(C)CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: BEVXSLFDRXFERL-ORZNUPDKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 430.55, ALogP 4.21, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): CCCCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: GOLXYWIDKOWDCQ-HYJYBNJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.6, ALogP 5.13, HBA 4, HBD 3, PSA 68.72, QED 0.45
Compound (SMILES): CCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: GTZZJXACLAMRNF-YEHREXKJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 416.52, ALogP 3.96, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CCCCC1c2c([nH]c3ccccc23)[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@H]13
InChIKey: YLFVOHQBMMEFKC-NDIDVLCKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.55, ALogP 5.41, HBA 3, HBD 2, PSA 48.49, QED 0.6
Compound (SMILES): C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: ZFMVWAWSKLAVOE-YEHREXKJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: UYFOANFUTFLIOV-YEHREXKJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 416.52, ALogP 3.82, HBA 4, HBD 3, PSA 68.72, QED 0.59
Compound (SMILES): CCCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: IWSGNBBJILPDPI-HLJLCZKJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 444.58, ALogP 4.74, HBA 4, HBD 3, PSA 68.72, QED 0.5
Compound (SMILES): CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YYMLAPSSCTYSTC-LZQXYRQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.47, ALogP 3.18, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: PAESXPKWFLPKAY-SXPGVMETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 402.49, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@H]3[C@H]1C5
InChIKey: LGKQZPYRRAWJJB-LSQVQBOPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 358.44, ALogP 3.68, HBA 3, HBD 2, PSA 48.49, QED 0.64
Compound (SMILES): CC1c2c([nH]c3ccccc23)[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@H]13
InChIKey: BKKGVUYVPORNKS-FADUOPEJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 372.47, ALogP 4.24, HBA 3, HBD 2, PSA 48.49, QED 0.62
Compound (SMILES): C=C(C)CN1CC[C@]23c4c5ccc(OC)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: ILJDFKSSKHJSNQ-ORZNUPDKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.53, ALogP 4.04, HBA 4, HBD 2, PSA 57.72, QED 0.62
Compound (SMILES): COc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: JUUYNFHQKQIBCF-MXSVQDJISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 372.47, ALogP 3.98, HBA 3, HBD 1, PSA 37.49, QED 0.7
Compound (SMILES): C/C=C/CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: PUQMBDFIIVFHRS-VNYVSCHHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C(C)[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: CQDVKAKVXRIKJR-MBQOJLSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 386.5, ALogP 4.54, HBA 3, HBD 1, PSA 37.49, QED 0.67
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: CMBGPDWQQWEAIP-SANMLTNESA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition constant towards human coagulation factor VII
Measurement: Ki = 1011 nM (pChEMBL 6)
Descriptors: MW 467.57, ALogP 5.42, HBA 3, HBD 3, PSA 107.48, QED 0.24
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-FGZHOGPDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccsc1
InChIKey: JKZSORGVLCRTAY-PMACEKPBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 368.5, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccsc1
InChIKey: JKZSORGVLCRTAY-VQTJNVASSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 368.5, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1C[C@H](O)c2ccccc2[C@H]1c1ccccc1
InChIKey: LRNNBJBAUXSVMH-FDFHNCONSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.47, ALogP 3.36, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1C[C@@H](O)c2ccccc2[C@@H]1c1ccccc1
InChIKey: LRNNBJBAUXSVMH-FSSWDIPSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 378.47, ALogP 3.36, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccc(F)cc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1
InChIKey: KXEMINRANVTICS-WOJBJXKFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against recombinant human KDR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.49, ALogP 4.23, HBA 6, HBD 2, PSA 90.82, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5Cl)[C@@H](C2)N(C)CC[C@]314
InChIKey: CEMNPQJBUQZWJA-LDHJJSPKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant KOR
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 478.98, ALogP 3.54, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)N(C)CC[C@]314
InChIKey: SXVUBZDBQVNZMU-LRRKNOCQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant KOR
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 458.56, ALogP 3.19, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): Cc1ccc(/C=C/C(=O)N[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(C)[C@@H]3C6)cc1
InChIKey: JRFZMFGBYRTYRZ-MDZANWBPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 444.53, ALogP 2.89, HBA 5, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H]1C5
InChIKey: PMHKQZZWOMGKBX-IAYRCESESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 475.5, ALogP 2.49, HBA 7, HBD 2, PSA 122.01, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(C)CC[C@]314
InChIKey: LCRBGGVXFPUISF-UXWNPHPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 478.98, ALogP 3.54, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): Cc1ccccc1/C=C/C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: HZDFHSBNWGNVNS-LDHJJSPKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant KOR
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 444.53, ALogP 2.89, HBA 5, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): Cc1ccc(CCC(=O)N[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(C)[C@@H]3C6)cc1
InChIKey: PYNREKIOUOZLTH-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant DOR expressed in CHO cells
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 446.55, ALogP 2.81, HBA 5, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(C)CC[C@]314
InChIKey: DXMFOUDANJICCW-BSUKXFEISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant DOR
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 458.56, ALogP 3.19, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N1CC[C@]2(CCC(=O)N2)C1=O
InChIKey: AVSGKJVHEXVAHZ-CKJXQJPGSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Binding affinity against TRH-R receptor in AtT-20 mouse pituitary tumor cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 398.46, ALogP -0.04, HBA 4, HBD 2, PSA 112.81, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1CC2CC(C1)N([C@H](C)c1ccccc1)C2
InChIKey: ZWTDOCSTWCEIAL-SGTUBPSTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 273.38, ALogP 3.16, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): C=CC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(CC=C)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Br-].[Br-]
InChIKey: IULOHWLFKDQAPI-QHKRVHTNSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in Na,K,Pi buffer
Measurement: EC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 666.91, ALogP 5.67, HBA 4, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): C[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(C)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Cl-].[Cl-]
InChIKey: WXNSHGPLMBSDIZ-YMIYBRTNSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in Na,K,Pi buffer
Measurement: EC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 614.83, ALogP 4.56, HBA 4, HBD 0, PSA 24.94, QED 0.32
Compound (SMILES): [O-][N+]1=CC(c2ccc(Oc3ccccc3)cc2)=[N+]([O-])C2CCCCC21
InChIKey: QUQPREFMDUPVMG-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 3.68, HBA 3, HBD 0, PSA 61.37, QED 0.63
Compound (SMILES): O=C(CCCOc1ccccc1)NCC(=O)N(O)CCCP(=O)(O)O
InChIKey: XVWSGEIMEATWFE-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.33, ALogP 0.75, HBA 5, HBD 4, PSA 136.4, QED 0.19
Compound (SMILES): CCC(CCN(O)C=O)P(=O)(O)O
InChIKey: JCVSPWKNRTXJHO-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 211.15, ALogP 0.18, HBA 3, HBD 3, PSA 98.07, QED 0.25
Compound (SMILES): O=C(NCC(=O)N(O)CCCP(=O)(O)O)C1CC1
InChIKey: UHCOSYOZVSEXPK-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.22, ALogP -0.7, HBA 4, HBD 4, PSA 127.17, QED 0.28