lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1n[nH]c(CC)c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIKey: XOEVAYXDSJABMS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Biolayer Interferometry (BLI) Binding Assay: Biotin labeled BRD proteins (10 μg/ml) in kinetic assay buffer (PBS, pH 7.4, 0.1% BSA and 0.01% Tween-20) were immobilized on Super Streptavidin (SSA) sensors for 15 minutes followed by washing in kinetic buffer for 10 minutes to eliminate any loose non-specific immobilization. In the same 96-well plate serial dilutions of testing compounds with concentrations typically ranging from 0.1-10 times of expected Kd values in the identical assay buffer were prepared. These protein coated sensors were then immersed into the testing compound solutions, starting from the one with the lowest concentration, where compound association occurs and then returned to the fresh buffer for the dissociation. The same operation was repeated for the next solution with higher concentration up to the one with the highest concentration. Identical procedure was performed again with control sensors that were immobilized with SAB4 inactive control protein prepared by following protocols from the manufacturer. Blank buffer controls were included in both BRD protein sensor and inactive protein sensor runs. For each kinetic cycle, kinetic curves for association and dissociation were obtained from raw sensorgrams by using the double reference subtraction protocol included in the analysis program (Data Analysis 7.0) provided by the manufacturer, in which nonspecific interaction and buffer drift were both corrected. The association and dissociation rate constants (kon and koff) were determined using the global fitting protocol in the analysis program based on a reversible 1:1 binding model. The equilibrium association constant (KA) was calculated thereafter. All binding data were collected at 30 degree. Assay plates were kept being shaken at 1000 RPM in the whole experiment time period to avoid mass transport effect.
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 415.5, ALogP 5.51, HBA 5, HBD 2, PSA 92.62, QED 0.39
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C4CC4)n[nH]c3C)c12
InChIKey: WHDUHJYPRJXLGF-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to biotinylated ATAD2A (981 to 1108 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferometry method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 5.57, HBA 5, HBD 2, PSA 92.62, QED 0.4
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MTKQTEXYJKPBQD-GNDHHEKASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Antagonist activity at mouse MC5R assessed as antagonist potency by alphascreen cAMP assay
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 977.14, ALogP -1.22, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: ZKUKMWMSYCIYRD-ZXFNITATSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.5, ALogP 0.83, HBA 9, HBD 2, PSA 145.08, QED 0.47
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: LTTCRTAQQFHLPF-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of YFP-tagged ACKR3 D179N mutant (unknown origin) expressed in HEK293E cells assessed as induction of Rluc-tagged beta-arrestin-2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
InChIKey: GNMUEVRJHCWKTO-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492, ALogP 5.53, HBA 7, HBD 2, PSA 92.4, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C4CC4)n[nH]c3C)c12
InChIKey: WHDUHJYPRJXLGF-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to biotinylated ATAD2B (953 to 1086 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferometry method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 5.57, HBA 5, HBD 2, PSA 92.62, QED 0.4
Compound (SMILES): Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: ZKUKMWMSYCIYRD-ZXFNITATSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.5, ALogP 0.83, HBA 9, HBD 2, PSA 145.08, QED 0.47
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: LTTCRTAQQFHLPF-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of YFP-tagged ACKR3 D179N mutant (unknown origin) expressed in HEK293E cells assessed as induction of Rluc-tagged beta-arrestin-2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
InChIKey: GNMUEVRJHCWKTO-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 expressed in Escherichia coli BL21 (DE3) by TR-FRET analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492, ALogP 5.53, HBA 7, HBD 2, PSA 92.4, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C4CC4)n[nH]c3C)c12
InChIKey: WHDUHJYPRJXLGF-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to biotinylated TRIM24 (790 to 972 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferometry method
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 5.57, HBA 5, HBD 2, PSA 92.62, QED 0.4
Compound (SMILES): Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: ZKUKMWMSYCIYRD-ZXFNITATSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 9206.6 nM (pChEMBL 5.039999961853027)
Descriptors: MW 461.5, ALogP 0.83, HBA 9, HBD 2, PSA 145.08, QED 0.47
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: LTTCRTAQQFHLPF-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of YFP-tagged ACKR3 S198R mutant (unknown origin) expressed in HEK293E cells assessed as induction of Rluc-tagged beta-arrestin-2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
InChIKey: GNMUEVRJHCWKTO-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) using H4K5Ac/K8Ac/K12Ac/K16Ac biotinylated peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 492, ALogP 5.53, HBA 7, HBD 2, PSA 92.4, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C4CC4)n[nH]c3C)c12
InChIKey: WHDUHJYPRJXLGF-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to biotinylated BAZ2B (2054 to 2168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferometry method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 5.57, HBA 5, HBD 2, PSA 92.62, QED 0.4
Compound (SMILES): Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: ZKUKMWMSYCIYRD-ZXFNITATSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.5, ALogP 0.83, HBA 9, HBD 2, PSA 145.08, QED 0.47
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: LTTCRTAQQFHLPF-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of YFP-tagged ACKR3 S198R mutant (unknown origin) expressed in HEK293E cells assessed as induction of Rluc-tagged beta-arrestin-2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
InChIKey: GNMUEVRJHCWKTO-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 492, ALogP 5.53, HBA 7, HBD 2, PSA 92.4, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C4CC4)n[nH]c3C)c12
InChIKey: WHDUHJYPRJXLGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Binding affinity to biotinylated MLL1 (1566 to 1784 amino acid residues) (unknown origin) expressed in Rosetta2 cells by bio-layer interferometry method
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 413.48, ALogP 5.57, HBA 5, HBD 2, PSA 92.62, QED 0.4
Compound (SMILES): Cn1cc(-c2cccc(Oc3nccc(-c4cn[nH]c4)n3)c2)c2nc3ccccc3cc21
InChIKey: IMFCUDOVYBTVFV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 122.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 418.46, ALogP 5.37, HBA 6, HBD 1, PSA 81.51, QED 0.42
Compound (SMILES): Cn1cc(-c2cccc(Oc3nccc(-c4ccc(F)cc4)n3)c2)c2nc3ccccc3cc21
InChIKey: ONNOPIWURFBTBK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 115.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 446.49, ALogP 6.78, HBA 5, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): COc1ccc(-c2ccnc(Oc3cccc(-c4cn(C)c5cc6ccccc6nc45)c3)n2)cc1
InChIKey: WTWYPOFCHTYGBP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 102.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 458.52, ALogP 6.65, HBA 6, HBD 0, PSA 62.06, QED 0.29
Compound (SMILES): Cn1cc(-c2cccc(Oc3nccc(-c4cncnc4)n3)c2)c2nc3ccccc3cc21
InChIKey: WDFUORJKELNGOT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 430.47, ALogP 5.43, HBA 7, HBD 0, PSA 78.61, QED 0.37
Compound (SMILES): Cn1cc(-c2cccc(Oc3nccc(N4CCOCC4)n3)c2)c2nc3ccccc3cc21
InChIKey: TZHRUVMECSOHMA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 166.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 437.5, ALogP 4.81, HBA 7, HBD 0, PSA 65.3, QED 0.4
Compound (SMILES): Cn1cc(-c2cccc(Oc3nccnc3-c3cncnc3)c2)c2nc3ccccc3cc21
InChIKey: UGGYNRNOEWGUNQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 430.47, ALogP 5.43, HBA 7, HBD 0, PSA 78.61, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc(Oc3nccnc3-c3ccc(F)cc3)cc2)c2nc3ccccc3cc21
InChIKey: JZJUZGPYBJEDSE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 177.2 nM (pChEMBL 6.75)
Descriptors: MW 446.49, ALogP 6.78, HBA 5, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): COc1ccc(-c2nccnc2Oc2ccc(-c3cn(C)c4cc5ccccc5nc34)cc2)cc1
InChIKey: SNLHJGCQMZLJQV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 132.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 458.52, ALogP 6.65, HBA 6, HBD 0, PSA 62.06, QED 0.29
Compound (SMILES): Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2nc3ccccc3cc21
InChIKey: GPWJHAOLOAZQJW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 429.48, ALogP 6.04, HBA 6, HBD 0, PSA 65.72, QED 0.34
Compound (SMILES): Cn1cc(-c2ccc(Oc3nccnc3-c3cncnc3)cc2)c2nc3ccccc3cc21
InChIKey: GYEWKAWNYOWFDN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 430.47, ALogP 5.43, HBA 7, HBD 0, PSA 78.61, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc(Oc3nccc(-c4cncnc4)n3)cc2)c2nc3ccccc3cc21
InChIKey: MBXZXHYUOZLTMP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 128.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.47, ALogP 5.43, HBA 7, HBD 0, PSA 78.61, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2ncccc21
InChIKey: SWHQBIRUZBZCMN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 379.42, ALogP 4.88, HBA 6, HBD 0, PSA 65.72, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2ncc(Cl)cc21
InChIKey: SKJVSJPLXYJROT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 141.4 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.87, ALogP 5.54, HBA 6, HBD 0, PSA 65.72, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc(Oc3ncccc3-c3ccncc3)cc2)c2ncccc21
InChIKey: PXEFANVMGUOBFR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 378.44, ALogP 5.49, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): Cc1cnc2c(-c3ccc(Oc4ncccc4-c4ccncc4)cc3)cn(C)c2c1
InChIKey: ZKAOWWYCRZPHRZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.46, ALogP 5.8, HBA 5, HBD 0, PSA 52.83, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc(Oc3ncccc3-c3ccncc3)cc2)c2ncc(Cl)cc21
InChIKey: DSAXKNCBRVJKHC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 412.88, ALogP 6.14, HBA 5, HBD 0, PSA 52.83, QED 0.36
Compound (SMILES): Cn1cc(C2=CCC(Oc3nccnc3-c3cncnc3)CC2)c2ncccc21
InChIKey: UEJSBIMKLDOKIZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 552.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 384.44, ALogP 3.84, HBA 7, HBD 0, PSA 78.61, QED 0.53
Compound (SMILES): Cn1cc(C2CCC(Oc3nccnc3-c3cncnc3)CC2)c2ncccc21
InChIKey: PJAOUHMCVYKXCG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 371.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 386.46, ALogP 3.93, HBA 7, HBD 0, PSA 78.61, QED 0.53
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: YNNPNQRIGVPPSM-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 513.62, ALogP 5.59, HBA 7, HBD 1, PSA 97.31, QED 0.36
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N(C)C)cc3)nc2Oc2c(F)cccc21
InChIKey: VGLQBWHHRNPDPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.52, ALogP 4.52, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: NAYFBOYXQBLIBL-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Receptor Binding Assay: Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glucocorticoid Receptor Competitor Assay Kit, Invitrogen Part #2893). Briefly, purified human recombinant full-length glucocorticoid receptor (2 nM) was mixed with fluorescently labeled glucocorticoid (1 nM Fluormone GS Red) in the presence or absence of test compound. After two hour incubation at room temperature in the dark, the fluorescence polarization (FP) of the samples was measured. The FP of a mixture of receptor, fluorescent probe (i.e., Fluormone GS Red) and 5 μM dexamethasone represented background fluorescence or 100% inhibition, whereas, the FP of the mixture without dexamethasone (but in the presence of vehicle) was taken to be 100% binding. The percentage inhibition of test compounds were then compared to the sample with 5 μM dexamethasone and expressed as % relative binding activity with dexamethasone being 100% and no inhibition is 0%. Test compounds were analyzed in the concentration range from 8.5E-05 μM to 5 μM. Binding Assay (II):In order to measure the binding of compounds on the glucocorticoid receptor a commercially available kit was used (Glucocorticoid receptor competitor assay kit, PanVera Co., Madison, Wis., P2816). Briefly, a cell lysate containing recombinantly expressed human full-length glucocorticoid receptor was mixed with a fluorescently labeled glucocorticoid (1 nM Fluormone GS1) in the presence or absence of test compound. After one hour at room temperature, the fluorescence polarization (FP) of the samples were measured. The FP of a mixture of receptor, fluorescent probe (i.e., Fluormone GS1) and 1 mM dexamethasone represented background fluorescence or 100% inhibition, whereas, the FP of the mixture without dexamethasone was taken to be 100% binding. The percentage inhibition of test molecules were then compared to the sample with 1 mM dexamethasone and expressed as % relative binding activity with dexamethasone being 100% and no inhibition is 0%. Test molecules were analyzed in the concentration range from 2.4 nM to 40 μM.Site I binding assays for any NHR (Nuclear Hormone Receptor) are conducted similarly to the above. An appropriate cell lysate or purified NHR is used as the source of the NHR. The fluorescent probe and unlabeled competitor are appropriate for the specific NHR, i.e., are ligands for the specific NHR.
Measurement: Ki = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 501.56, ALogP 5.05, HBA 5, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: QGCIAWJCSRYRFH-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 517.56, ALogP 4.29, HBA 6, HBD 1, PSA 97.83, QED 0.55
Compound (SMILES): CC(C)C(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: ACSBHYLTZNDEKW-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 545.61, ALogP 4.92, HBA 6, HBD 1, PSA 97.83, QED 0.49
Compound (SMILES): CC(C)(C(=O)NC(=O)C1CC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: MVTHLHJGOVYPPH-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 543.6, ALogP 4.68, HBA 6, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): CC(C)(C(=O)NC(=O)C1CCC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: LWRWYSAITIWFEP-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 557.62, ALogP 5.07, HBA 6, HBD 1, PSA 97.83, QED 0.47
Compound (SMILES): CN(C)C(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: RXCJCSJXYPPRFI-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 110.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 546.6, ALogP 4.42, HBA 6, HBD 1, PSA 101.07, QED 0.52
Compound (SMILES): CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: NPOGEJLUGFZKIX-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 532.57, ALogP 4.08, HBA 6, HBD 2, PSA 109.86, QED 0.52
Compound (SMILES): CCNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: IBQBUMWHRZHHHX-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 546.6, ALogP 4.47, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): CC(C)(C(=O)NC(=O)NC1CCC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: XHVQOZQOCIBHKR-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 572.64, ALogP 5, HBA 6, HBD 2, PSA 109.86, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)NC(=O)C(C)(C)[C@@H]2c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nc3Oc3c(F)cccc32)cc1
InChIKey: KSINXTGJLYCZIP-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 638.7, ALogP 5.66, HBA 7, HBD 2, PSA 119.09, QED 0.27
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: LPVOSIGKKGTQCK-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 518.55, ALogP 3.82, HBA 6, HBD 2, PSA 123.85, QED 0.54
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: DYJSODVHTVCXIA-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 559.62, ALogP 5.11, HBA 8, HBD 1, PSA 106.54, QED 0.36
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc21
InChIKey: QKTUOSGGPMYODZ-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 500.56, ALogP 3.68, HBA 6, HBD 2, PSA 123.85, QED 0.56
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: KVBSKVDOWUOCJZ-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 502.55, ALogP 4.58, HBA 5, HBD 2, PSA 114.62, QED 0.54
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCC4)cc3)ccc21
InChIKey: UHSGOUYSWYGEIV-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 484.56, ALogP 4.44, HBA 5, HBD 2, PSA 114.62, QED 0.57
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CC[C@H](F)C4)cc3)nc2Oc2c(F)cccc21
InChIKey: IUOHWOUDFIBXAH-JTSKRJEESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 520.54, ALogP 4.53, HBA 5, HBD 2, PSA 114.62, QED 0.52
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)nc3)nc2Oc2c(F)cccc21
InChIKey: AFAFFWWKUXALNJ-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503.53, ALogP 3.98, HBA 6, HBD 2, PSA 127.51, QED 0.55
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)nc3)nc2Oc2c(F)cccc21
InChIKey: MDMKCVXYKPOLIM-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 519.53, ALogP 3.21, HBA 7, HBD 2, PSA 136.74, QED 0.54
Compound (SMILES): CC(C)(O)c1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1
InChIKey: VKVZOFDGLCTSKW-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.5, ALogP 3.97, HBA 6, HBD 3, PSA 127.43, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1
InChIKey: HQFHTXSVKRXPKT-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 464.5, ALogP 4.53, HBA 6, HBD 2, PSA 116.43, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c(OC)c1OC
InChIKey: UZPDIDQXBHSLFB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 357.19, ALogP 3.67, HBA 5, HBD 1, PSA 69.68, QED 0.88
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)cc1OC
InChIKey: CMTBUHVOEWKSIK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 326.18, ALogP 3.83, HBA 4, HBD 0, PSA 48.42, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OC)c1OC
InChIKey: MYTIOYQNHMMTNB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.2, ALogP 3.84, HBA 5, HBD 0, PSA 57.65, QED 0.74
Compound (SMILES): CCOc1c(OC)ccc(C(=O)Cc2c(Cl)cncc2Cl)c1OC
InChIKey: OUECCBYYAPBBGU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 370.23, ALogP 4.23, HBA 5, HBD 0, PSA 57.65, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OC)c1OCC1CC1
InChIKey: XGNROMYEANDWBV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 396.27, ALogP 4.62, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OC)c1OC1CCCC1
InChIKey: RNWNQZXMYXJZBS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.3, ALogP 5.15, HBA 5, HBD 0, PSA 57.65, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCc2ccccc2)c1OC
InChIKey: ZUZGIAAQIMTXJZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 432.3, ALogP 5.41, HBA 5, HBD 0, PSA 57.65, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCCc2ccccc2)c1OC
InChIKey: DYUBQXVOBFCBPQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.33, ALogP 5.45, HBA 5, HBD 0, PSA 57.65, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCCCc2ccccc2)c1OC
InChIKey: KOHXGYZDGINMGH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 460.36, ALogP 5.84, HBA 5, HBD 0, PSA 57.65, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCCc2ccc(O)cc2)c1OC
InChIKey: FAOYEYVHLDTSRY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.33, ALogP 5.16, HBA 6, HBD 1, PSA 77.88, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(CCOc2c(C(=O)Cc3c(Cl)cncc3Cl)ccc(OC)c2OC)cc1
InChIKey: KIQHPQJQXXVMDL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.38, ALogP 4.81, HBA 6, HBD 1, PSA 86.75, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCCc2ccc(C(=O)O)cc2)c1OC
InChIKey: HHNDYOSPNKVSIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.34, ALogP 5.15, HBA 6, HBD 1, PSA 94.95, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)O)c1OC
InChIKey: BHSKOINIMXXGFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.21, ALogP 3.29, HBA 6, HBD 1, PSA 94.95, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCc2ccccc2)c1OC
InChIKey: QAWMQQLOQHCIJW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 489.36, ALogP 4.53, HBA 6, HBD 1, PSA 86.75, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)Nc2ccccc2)c1OC
InChIKey: HOMXWYBOLCQCME-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.33, ALogP 4.85, HBA 6, HBD 1, PSA 86.75, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)N(C)c2ccccc2)c1OC
InChIKey: IZQZNPWAJBJLCY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 489.36, ALogP 4.87, HBA 6, HBD 0, PSA 77.96, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCCO)c1OC
InChIKey: QLROCGFGPAAMFW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 443.28, ALogP 2.32, HBA 7, HBD 2, PSA 106.98, QED 0.54
Compound (SMILES): COCCNC(=O)COc1c(C(=O)Cc2c(Cl)cncc2Cl)ccc(OC)c1OC
InChIKey: MNVHICQKUBKNGT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.31, ALogP 2.97, HBA 7, HBD 1, PSA 95.98, QED 0.41
Compound (SMILES): CCCNC(=O)COc1c(C(=O)Cc2c(Cl)cncc2Cl)ccc(OC)c1OC
InChIKey: HOKIHKLKOZWCRY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.31, ALogP 3.74, HBA 6, HBD 1, PSA 86.75, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)c[n+]([O-])cc2Cl)c(OCC(=O)NCc2ccccc2)c1OC
InChIKey: BUBCALVPRCXCJV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.35, ALogP 3.76, HBA 6, HBD 1, PSA 100.8, QED 0.26
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(N)=O)c1OC
InChIKey: HABXMRUXTIDQDY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.23, ALogP 2.7, HBA 6, HBD 1, PSA 100.74, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: IWPZSQYTMKMNRX-FLECMKQLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1089.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(=O)O
InChIKey: DQNZFFAOHDGWLA-ZOZPRDFXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1123.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(=O)O
InChIKey: YMTXTDLKMZAORN-FOIRLTBOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1109.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(=O)O
InChIKey: GNEFTQYXZAVGGZ-ZOZPRDFXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1123.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(=O)O
InChIKey: XTVYXWUEJZQMFI-FOIRLTBOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1109.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N1)C(=O)O
InChIKey: YXCITLWDAKJATA-LSXPWEGASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1130.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N1)C(=O)O
InChIKey: IWWHDXWKVFMHKP-CZRYUMOFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1116.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(=O)O
InChIKey: XDKOBNQAFOYZJU-FLECMKQLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 1107.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(=O)O
InChIKey: KUSBBONBRNKLHF-MSYIYWSESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 1093.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1)C(=O)O
InChIKey: IUBDXYQIJVKBAW-FLECMKQLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 1142.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1)C(=O)O
InChIKey: ZDVQIZBVYWRTIH-MSYIYWSESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 1128.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)N1)C(=O)O
InChIKey: JESPIILQOGPHIH-XBIUDRFSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1098.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)N1)C(=O)O
InChIKey: HLGVBTPNJHCCTL-FGSBMQTASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1084.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N1)C(=O)O
InChIKey: YKADAIXGMVBODY-FLECMKQLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 1118.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N1)C(=O)O
InChIKey: KXQYUOZOEWMYKT-MSYIYWSESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1104.28