lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)Nc3ncccc31)C2
InChIKey: NCUQDQRRJWAEPD-NLIBRCFJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 501.59, ALogP 4.63, HBA 5, HBD 2, PSA 87.22, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3F)nncc2c1
InChIKey: WAKUIUNRDNSMQR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to Kdr by scintillation proximity assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.45, ALogP 5.3, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3ccnn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CPWUCLYZTKEZPT-IVZWLZJFSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.28, ALogP -1.04, HBA 8, HBD 2, PSA 115.03, QED 0.75
Compound (SMILES): CCCCc1cn([C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)nn1
InChIKey: BQPFJKYLPCZFDB-BFHYXJOUSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV1 thymidine kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 349.39, ALogP 0.3, HBA 8, HBD 2, PSA 115.03, QED 0.77
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: YIIUPUWFCBAYMU-ARFHVFGLSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 369.38, ALogP 0.62, HBA 8, HBD 2, PSA 115.03, QED 0.7
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(Cc4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: YSZNONLNIIELSQ-GVDBMIGSSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 383.41, ALogP 0.55, HBA 8, HBD 2, PSA 115.03, QED 0.66
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CC4CCCC4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: DXQTXFIMYPXSKO-ARFHVFGLSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV1 thymidine kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 375.43, ALogP 0.69, HBA 8, HBD 2, PSA 115.03, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(c1)C(=O)CC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)O2
InChIKey: KZAGLHIOVTWFJJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.46, ALogP 3.82, HBA 4, HBD 1, PSA 75.29, QED 0.69
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)O2
InChIKey: CISXUVKUAIERRI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.43, ALogP 3.21, HBA 5, HBD 1, PSA 84.52, QED 0.73
Compound (SMILES): O=C(O)c1cc(F)c(F)cc1-c1ccc(CCc2nc(CC3CCCCC3)c[nH]2)cc1
InChIKey: WRTOIQWQOCBQCT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.49, ALogP 5.96, HBA 2, HBD 2, PSA 65.98, QED 0.49
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccnc3C(=O)O)cc2)n1
InChIKey: PQISNHZUGIWXPU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 1263 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.49, ALogP 4.93, HBA 3, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C(=O)O)n3)cc2)n1
InChIKey: ZCNDXFIXQKOLSQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 5234 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.49, ALogP 4.93, HBA 3, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1ccccc1Cl
InChIKey: ZBQGQODXTZYKLE-CAOOACKPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.6, ALogP 3.57, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): C=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
InChIKey: LLAHJUDHJREWBP-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 408.51, ALogP 4.76, HBA 4, HBD 2, PSA 72.94, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIKey: NSOPBBBAYUYNKP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 428.41, ALogP 2.77, HBA 9, HBD 1, PSA 133.14, QED 0.34
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: MXAUIAYYRYRHPY-NGZAGFBYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 414.5, ALogP 3.27, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCNCC4)cc3)nc12
InChIKey: FJMYVHKWFNIERC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 320.4, ALogP 2.8, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CN1CCCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: RRMZVMRBJRDAFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 334.42, ALogP 3.49, HBA 3, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): CN1CCCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1
InChIKey: ZLFRATDTTALTRO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.42, ALogP 3.14, HBA 3, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): CN1CCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1
InChIKey: FKYXYTRRMYNSQO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.42, ALogP 3.14, HBA 3, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): CC(C)N1CCCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: PQFMYQNBODJBRE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.48, ALogP 4.26, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)c(F)c2)cc1
InChIKey: XLSUBSWAZGYKFU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.52, ALogP 4.68, HBA 5, HBD 4, PSA 113.01, QED 0.3
Compound (SMILES): Cc1cccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)c(F)c2)c1
InChIKey: OXHJCCNQRFGZGH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.52, ALogP 4.68, HBA 5, HBD 4, PSA 113.01, QED 0.3
Compound (SMILES): Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c3)c(F)c2)cc1
InChIKey: RKQWELQMLDKMRW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.97, ALogP 5.34, HBA 5, HBD 4, PSA 113.01, QED 0.26
Compound (SMILES): NC(CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1)COP(=O)(O)O
InChIKey: DVJSZJXGRALSDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.52, ALogP 4.52, HBA 5, HBD 4, PSA 113.01, QED 0.23
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: NLEAWQUQPZEAOV-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 410.92, ALogP 2.17, HBA 6, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): Cc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QQACZFXUTHECAN-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 394.92, ALogP 2.47, HBA 5, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QRZLMTHXVLKGAR-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 408.95, ALogP 2.72, HBA 5, HBD 4, PSA 80.92, QED 0.61
Compound (SMILES): CC(C)c1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: MLRXRRJAIMLXSP-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.97, ALogP 3.29, HBA 5, HBD 4, PSA 80.92, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: BXNCZSLAPQETHQ-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 437, ALogP 3.46, HBA 5, HBD 4, PSA 80.92, QED 0.59
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2(F)F)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: DBCXJPULOVPXNM-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 416.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 538.91, ALogP 4.78, HBA 4, HBD 1, PSA 83.55, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: BZMUHPHCPVKBAC-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 576.31, ALogP 5.97, HBA 5, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: OKEIGOKESHNEJW-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 535.84, ALogP 5.25, HBA 4, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CCCCCCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: MUFMZCVIZNOACI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.48, ALogP 7.22, HBA 3, HBD 1, PSA 42.23, QED 0.2
Compound (SMILES): O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC1CCCCC1
InChIKey: TZZTZBGSLYSHGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 457.41, ALogP 6.05, HBA 3, HBD 1, PSA 42.23, QED 0.38
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2ccccc21
InChIKey: ZVLMEBRSAAPUQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 251.33, ALogP 3.95, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(C3CC3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: XCIZWKVVZYEZHT-QUNVUJPXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki > 9.17 nM (pChEMBL 8.038000106811523)
Descriptors: MW 454.56, ALogP 4.14, HBA 3, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): CCCCN1C[C@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccccc3)[C@@H](C)C2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: ACTXFRVOVCDZTE-CRWYYUFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 470.6, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.66
Compound (SMILES): CC(C)N1CCCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1
InChIKey: QTONZRQJLGKQRC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.48, ALogP 3.92, HBA 3, HBD 2, PSA 75.01, QED 0.74
Compound (SMILES): CC(C)N1CCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1
InChIKey: XAWRSZTWBZKLHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.48, ALogP 3.92, HBA 3, HBD 2, PSA 75.01, QED 0.74
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3ccc(C4CCCN4)cc3)nc12
InChIKey: PWQNJRFUBWATAB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.36, ALogP 2.89, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cc(Cl)cc2[nH]c(-c3ccc(C4CCCN4)cc3)nc12
InChIKey: DDDDHKQCFORNNW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 340.81, ALogP 3.41, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCN4)cc3F)nc12
InChIKey: AHIVQGOUBLVTCB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 324.36, ALogP 2.89, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c2)cc1
InChIKey: MBOCUUIWHKYNAC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.89, ALogP 3.92, HBA 5, HBD 4, PSA 122.24, QED 0.28
Compound (SMILES): CSc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: XJDJYLNJNLGAEM-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 426.99, ALogP 2.88, HBA 6, HBD 4, PSA 80.92, QED 0.55
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C)cc1
InChIKey: WHSOLWOTCHFFBK-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 434.55, ALogP 2.22, HBA 7, HBD 4, PSA 99.38, QED 0.53
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C)cc1
InChIKey: WLDMZNZGTUEQJN-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 418.56, ALogP 2.39, HBA 6, HBD 4, PSA 90.15, QED 0.58
Compound (SMILES): COc1cc(C)c(Cc2ccc(C(C)C)cc2)cc1[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: HTWHMNISZAPAQO-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 432.58, ALogP 2.95, HBA 6, HBD 4, PSA 90.15, QED 0.56
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1
InChIKey: ZCUPHXMNGVNWAQ-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 438.97, ALogP 2.73, HBA 6, HBD 4, PSA 90.15, QED 0.55
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: NEQLRKUPYULERI-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 555.36, ALogP 5.02, HBA 4, HBD 1, PSA 83.55, QED 0.34
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: OKVJTMZLLRXEJY-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 537.37, ALogP 4.88, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IITIDBUPAHYEPZ-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 570.28, ALogP 5.91, HBA 4, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: ZEODIQUZJWXXLX-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 557.48, ALogP 5.82, HBA 5, HBD 1, PSA 83.55, QED 0.3
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C)ccc21
InChIKey: NWMRKJJLGPOYJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 265.36, ALogP 4.26, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: ZQSNZROOZBSWNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 294.27, ALogP 2.15, HBA 8, HBD 1, PSA 104.36, QED 0.62
Compound (SMILES): CSc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: APSHQFCMMKRIFB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 248.27, ALogP 1.08, HBA 8, HBD 1, PSA 95.13, QED 0.68
Compound (SMILES): CN(C)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: NKEUCELRWWKAGP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 245.25, ALogP 0.43, HBA 8, HBD 1, PSA 98.37, QED 0.7
Compound (SMILES): CSc1nc(NC(=O)C(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: YBQYCFLVEKFGGT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.5, ALogP 4.27, HBA 8, HBD 1, PSA 98.21, QED 0.39
Compound (SMILES): CSc1nc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: OCMKXBYNWNGRGY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 366.41, ALogP 2.68, HBA 8, HBD 1, PSA 98.21, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(SC)nc3nc(-c4ccco4)nn23)cc1
InChIKey: HAHUTUCPPSBANJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.43, ALogP 2.69, HBA 9, HBD 1, PSA 107.44, QED 0.5
Compound (SMILES): O=C(Nc1cccc(-c2ncnc3sc(-c4ccncc4)cc23)c1)c1cccc(C(F)(F)F)c1
InChIKey: CXIYVOOQCNGGIB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.48, ALogP 6.69, HBA 5, HBD 1, PSA 67.77, QED 0.31
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(C3CCC3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: FTOGLQXKLWNGLW-VHNNBIRDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 468.59, ALogP 4.53, HBA 3, HBD 1, PSA 43.78, QED 0.72
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(C3CCOCC3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: QHXVYERZGJLRLF-OJLMCXTGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki > 5.27 nM (pChEMBL 8.277999877929688)
Descriptors: MW 498.61, ALogP 4.16, HBA 4, HBD 1, PSA 53.01, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc([C@H]4CCCN4)cc3F)nc12
InChIKey: AHIVQGOUBLVTCB-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 324.36, ALogP 2.89, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCCN4)cc3F)nc12
InChIKey: AHIVQGOUBLVTCB-AWEZNQCLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 324.36, ALogP 2.89, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3ccc(C4CCCN4)cc3F)nc12
InChIKey: XGENYJUHKQYGTB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 342.35, ALogP 3.03, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3ccc(C4CCCCN4)cc3)nc12
InChIKey: JYZNVPGMEAGFPG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 338.39, ALogP 3.28, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCCN4)cc3F)nc12
InChIKey: LGVIXHMVSRYWJL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.39, ALogP 3.28, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: BMFNJUDIGQHUBL-WCSRMQSCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 6754 nM (pChEMBL 5.170000076293945)
Descriptors: MW 293.28, ALogP 3.2, HBA 4, HBD 3, PSA 82.55, QED 0.6
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccc(Cl)cc23)Oc2cc(O)cc(O)c21
InChIKey: XVRBIFJEWVZYBQ-CQPUUCJISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 3628 nM (pChEMBL 5.440000057220459)
Descriptors: MW 327.72, ALogP 3.85, HBA 4, HBD 3, PSA 82.55, QED 0.59
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccc(Br)cc23)Oc2cc(O)cc(O)c21
InChIKey: JXORKGIIJMDFEJ-CQPUUCJISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 372.17, ALogP 3.96, HBA 4, HBD 3, PSA 82.55, QED 0.57
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: UXYDTFCWKZHLCE-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 536.53, ALogP 4.86, HBA 4, HBD 1, PSA 83.55, QED 0.28
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: CDOPNBDTIRXLIT-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 518.54, ALogP 4.73, HBA 4, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: PUNPPNYAWAYFBH-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 551.45, ALogP 5.75, HBA 4, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(CC)ccc21
InChIKey: QWKLZIALZQJOSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.38, ALogP 4.52, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(C)C)ccc21
InChIKey: NHAQARSWGHBJSH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 293.41, ALogP 5.08, HBA 2, HBD 0, PSA 22, QED 0.61
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(CO)ccc21
InChIKey: UULXHXIRZISPDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.36, ALogP 3.45, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): COCCN(C)C(c1ccccc1)C(O)(c1cccnc1)c1cccnc1
InChIKey: XRELUBWLPZIXSQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 363.46, ALogP 3.03, HBA 5, HBD 1, PSA 58.48, QED 0.67
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIKey: BPCNGVCAHAIZEE-COPCDDAFSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.45, ALogP 5.46, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): CCCCCC(=O)Nc1nc(SC)nc2nc(-c3ccco3)nn12
InChIKey: HWWAJIDHSOUPND-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 346.42, ALogP 3.02, HBA 8, HBD 1, PSA 98.21, QED 0.52
Compound (SMILES): CSc1nc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: AIUWWXNDBNYFMD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 367.39, ALogP 3.15, HBA 8, HBD 2, PSA 110.24, QED 0.53
Compound (SMILES): CSc1nc(NC(=O)Nc2ccc(C)cc2)n2nc(-c3ccco3)nc2n1
InChIKey: LTFBMYBJINEUDT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 381.42, ALogP 3.45, HBA 8, HBD 2, PSA 110.24, QED 0.52
Compound (SMILES): O=C(Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: IXVJBXQKRKEKDC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.51, ALogP 5.34, HBA 8, HBD 1, PSA 107.44, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: FMUCBLVTUKPMAE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 412.41, ALogP 3.75, HBA 8, HBD 1, PSA 107.44, QED 0.45
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ccccc3c2)n1)c1cccc2ccccc12
InChIKey: FHLFDNGKWOUAFE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.97, ALogP 7.1, HBA 5, HBD 2, PSA 75.11, QED 0.16
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3ccccn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: CSQOOKHGXFRBEQ-MHMLHYMTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 491.58, ALogP 4.58, HBA 4, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnc3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: JYOPFNFGXYLUHA-OJLMCXTGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 491.58, ALogP 4.58, HBA 4, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: SPVBIVLOVRDUPG-HCCOPHJMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 492.57, ALogP 3.98, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: SCVIEONTACSLJA-DBJGKHSESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 370.45, ALogP 5.86, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc([C@H]4CCCCN4)cc3F)nc12
InChIKey: LGVIXHMVSRYWJL-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.39, ALogP 3.28, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cccc2nc(-c3ccc([C@@H]4CCCCN4)cc3F)[nH]c12
InChIKey: LGVIXHMVSRYWJL-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 338.39, ALogP 3.28, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3ccc(C4CCCCN4)cc3F)nc12
InChIKey: IKMSCTKNIPLUAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.38, ALogP 3.42, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIKey: VTGCEJAFMCDJOI-XRVIQIRUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.3, ALogP 3.2, HBA 5, HBD 3, PSA 91.78, QED 0.63
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccc(Oc4ccccc4)cc23)Oc2cc(O)cc(O)c21
InChIKey: ISOGMFSEWOVRMW-WNFQYIGGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1889 nM (pChEMBL 5.71999979019165)
Descriptors: MW 385.38, ALogP 4.99, HBA 5, HBD 3, PSA 91.78, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C1\Oc2cc(O)cc(O)c2C1=O
InChIKey: DAJDCRRHQWUCDG-PXNMLYILSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3197 nM (pChEMBL 5.5)
Descriptors: MW 307.31, ALogP 3.5, HBA 4, HBD 3, PSA 82.55, QED 0.6
Compound (SMILES): Cc1[nH]c2ccc(Br)cc2c1/C=C1\Oc2cc(O)cc(O)c2C1=O
InChIKey: VICGFJBKQKFBTD-APSNUPSMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 386.2, ALogP 4.27, HBA 4, HBD 3, PSA 82.55, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(C)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIKey: XMUQISMCKNWEHC-IUXPMGMMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.33, ALogP 3.51, HBA 5, HBD 3, PSA 91.78, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: VIFRNWNCPJALHQ-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 517.01, ALogP 5.1, HBA 4, HBD 1, PSA 83.55, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: GFJMGELMGPLYAU-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 504.46, ALogP 3.85, HBA 4, HBD 1, PSA 83.55, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: PFFVXHDLNGWLIK-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 537.37, ALogP 4.88, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: HLGCQPYCPQIDGE-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 502.93, ALogP 4.23, HBA 4, HBD 1, PSA 83.55, QED 0.51
Compound (SMILES): CS[C@]1(CO)C(=O)N2[C@H]3C(=CC=C[C@@H]3O)C[C@@]2(SC)C(=O)N1C
InChIKey: OVBAGMZLGLXSBN-UOVKNHIHSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of farnesyl protein transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.47, ALogP 0.03, HBA 6, HBD 2, PSA 81.08, QED 0.74
Compound (SMILES): CS[C@]1(CO)C(=O)N2c3c(O)cccc3C[C@@]2(SC)C(=O)N1C
InChIKey: BUSZSWVUELPPBM-HUUCEWRRSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of HMT-G9a using S-adenosylmethionine and biotinylated H3 peptide after 1 hr
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 354.45, ALogP 0.86, HBA 6, HBD 2, PSA 81.08, QED 0.84
Compound (SMILES): CS[C@]1(CO)C(=O)N2[C@H]3C(=CC=C[C@@H]3OC(C)=O)C[C@@]2(SC)C(=O)N1C
InChIKey: VXWHYQLJXLMKDT-WRFANHODSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 0.6, HBA 7, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(C)(C)C)ccc21
InChIKey: ZSNPVTVSKMYBCK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 307.44, ALogP 5.25, HBA 2, HBD 0, PSA 22, QED 0.61
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C(c1ccccc1)N1CCOCC1
InChIKey: HOPDHEHFNMVVFR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 65000 nM (pChEMBL 4.186999797821045)
Descriptors: MW 359.47, ALogP 4, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): OCC(c1ccccc1)N1CCOCC1
InChIKey: DWRQJSYKHGJWPN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 207.27, ALogP 1.05, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CC(C)(O)C(c1ccccc1)N1CCOCC1
InChIKey: OWKHINQEBZMXKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 235.33, ALogP 1.83, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(C)C(N1CCOCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: DKXSPARARMBTSS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.45, ALogP 3.28, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCOCC1
InChIKey: WPLZJOHYEBBPRT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 361.45, ALogP 2.79, HBA 5, HBD 1, PSA 58.48, QED 0.76
Compound (SMILES): CC(N1CCOCC1)C(O)(c1cccnc1)c1cccnc1
InChIKey: BEQHCPMFBSSJLM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 299.37, ALogP 1.43, HBA 5, HBD 1, PSA 58.48, QED 0.93
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: PSVHAWJNCNBNAP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.44, ALogP 3.76, HBA 9, HBD 1, PSA 116.67, QED 0.4
Compound (SMILES): CCCCCC(=O)Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: VBPFFNMUFRTXON-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.42, ALogP 4.09, HBA 8, HBD 1, PSA 107.44, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: OAANTUPREZEYHE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.4, ALogP 4.22, HBA 8, HBD 2, PSA 119.47, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: FJVKRIRXGLYLBO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.42, ALogP 4.52, HBA 8, HBD 2, PSA 119.47, QED 0.42
Compound (SMILES): CC(C)c1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1
InChIKey: GSSLNYXQADSUHX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 463.99, ALogP 7.07, HBA 5, HBD 2, PSA 75.11, QED 0.17