lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC(COC)C3)cc(-c3ccccc3)n2)CC1
InChIKey: CWDIMLKYILDHMH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 623.75, ALogP 3.66, HBA 8, HBD 2, PSA 141.61, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](C(=O)N(CC)CC)C3)cc(-c3ccccc3)n2)CC1
InChIKey: HGLFTLWQACJOLO-YTMVLYRLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 678.83, ALogP 3.88, HBA 8, HBD 2, PSA 152.69, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@@H](C(=O)N(CC)CC)C3)cc(-c3ccccc3)n2)CC1
InChIKey: HGLFTLWQACJOLO-PXJZQJOASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 678.83, ALogP 3.88, HBA 8, HBD 2, PSA 152.69, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](C(=O)N4CCCC4)C3)cc(-c3ccccc3)n2)CC1
InChIKey: LPQOHXBXVPFPFO-YTMVLYRLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 676.81, ALogP 3.63, HBA 8, HBD 2, PSA 152.69, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@@H](C(=O)N4CCCC4)C3)cc(-c3ccccc3)n2)CC1
InChIKey: LPQOHXBXVPFPFO-PXJZQJOASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 676.81, ALogP 3.63, HBA 8, HBD 2, PSA 152.69, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC(O)C3)cc(-c3ccccc3)n2)CC1
InChIKey: GZSJDCWNQFSSKF-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 581.67, ALogP 2.36, HBA 8, HBD 3, PSA 152.61, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC(OC)C3)cc(-c3ccccc3)n2)CC1
InChIKey: IYVMXLDBNHAFQD-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 595.7, ALogP 3.02, HBA 8, HBD 2, PSA 141.61, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC(N(C)C)C3)cc(-c3ccccc3)n2)CC1
InChIKey: ZXCVLPMEPXGCLK-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 608.74, ALogP 2.93, HBA 8, HBD 2, PSA 135.62, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC(N4CCOCC4)C3)cc(-c3ccccc3)n2)CC1
InChIKey: SAHWNZLCCJXNFR-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 650.78, ALogP 2.7, HBA 9, HBD 2, PSA 144.85, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC(CNC)C3)cc(-c3ccccc3)n2)CC1
InChIKey: QDHDKGDIAHGFIS-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 608.74, ALogP 2.84, HBA 8, HBD 3, PSA 144.41, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC(C(N)=O)C3)cc(-c3ccccc3)n2)CC1
InChIKey: FAHFPGXBNNSEAL-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 608.7, ALogP 2.1, HBA 8, HBD 3, PSA 175.47, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC(C(=O)NC)C3)cc(-c3ccccc3)n2)CC1
InChIKey: UXYDXWLJPBNMEV-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 622.72, ALogP 2.37, HBA 8, HBD 3, PSA 161.48, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC(C(=O)NCC)C3)cc(-c3ccccc3)n2)CC1
InChIKey: NYTPZYAGXPXEFR-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 636.75, ALogP 2.76, HBA 8, HBD 3, PSA 161.48, QED 0.26
Compound (SMILES): Cc1c(N2CCN(C)CC2)c(=O)oc2cc(OCCc3cccs3)ccc12
InChIKey: OMRXGVUFCZLTMW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 384.5, ALogP 3.54, HBA 6, HBD 0, PSA 45.92, QED 0.63
Compound (SMILES): Cc1c(N2CCN(C)CC2)c(=O)oc2cc(OCCN3CCOCC3)ccc12
InChIKey: QRHAFJKVYDQWPU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 387.48, ALogP 1.56, HBA 7, HBD 0, PSA 58.39, QED 0.72
Compound (SMILES): Cc1c(N2CCN(C)CC2)c(=O)oc2cc(OCCN3CCCCC3)ccc12
InChIKey: NHBGIVPHKOJTLA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 385.51, ALogP 2.72, HBA 6, HBD 0, PSA 49.16, QED 0.74
Compound (SMILES): Cc1c(N2CCN(C)CC2)c(=O)oc2cc(OCCN3CCCC3)ccc12
InChIKey: BXEZEVZDFCXRLP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 371.48, ALogP 2.33, HBA 6, HBD 0, PSA 49.16, QED 0.75
Compound (SMILES): Cc1c(N2CCNCC2)c(=O)oc2cc(O)cc(O)c12
InChIKey: CVUUNYJHTDVGNS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 276.29, ALogP 0.92, HBA 6, HBD 3, PSA 85.94, QED 0.67
Compound (SMILES): C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
InChIKey: DYOKDAQBNHPJFD-JNTBEZBXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to TNF-alpha (unknown origin)
Measurement: Kd = 8.53 nM (pChEMBL 8.069999694824219)
Descriptors: MW 516.68, ALogP 4.13, HBA 6, HBD 3, PSA 128.97, QED 0.48
Compound (SMILES): CCCc1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: JNILOFBNNHPODI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 7.28, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCC(NC(=O)c1ccc2cc(C)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1)c1ccccc1
InChIKey: IYSIDRMGJXZLKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of radiolabeled GW-2433 from human PPARdelta ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.61, ALogP 7.24, HBA 3, HBD 2, PSA 71.33, QED 0.23
Compound (SMILES): CC1(C)OB(c2ccc(O)c(NC(=O)COc3ccc(-c4ccccc4)cc3)c2)OC1(C)C
InChIKey: RGBWPLFZSXJBAE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human HeLa cells after 12 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.32
Compound (SMILES): CC1(C)OB(c2ccc(O)c(NC(=O)COc3ccc(C4CCCCC4)cc3)c2)OC1(C)C
InChIKey: NLGBFVYEYJTRCY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human HeLa cells after 12 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 451.37
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O)cc1
InChIKey: PWSOTBSOROOXRF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human HeLa cells after 12 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.33
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(B(O)O)ccc2O)cc1
InChIKey: YDFSHLBEHJOQOZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human HeLa cells after 12 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.11
Compound (SMILES): CCc1ccc(OCC(=O)Nc2cc(B(O)O)ccc2O)cc1
InChIKey: BTRNPELDBAMPHE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human HeLa cells after 12 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.13
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: XUVJHZWXIRXGHU-RTWAWAEBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 567.4, ALogP 7.01, HBA 5, HBD 1, PSA 51.16, QED 0.32
Compound (SMILES): OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: XUVJHZWXIRXGHU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 567.4, ALogP 7.01, HBA 5, HBD 1, PSA 51.16, QED 0.32
Compound (SMILES): NC(=S)N/N=C(\c1ccc(C(F)(F)F)cc1)c1cccc(Br)c1
InChIKey: AXNLLLBHXXPCHL-FYJGNVAPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 402.24, ALogP 4.05, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): Cc1ccc(/C(=N\NC(N)=S)c2cccc(Br)c2)cc1
InChIKey: IOXFIFMULNCUSH-NBVRZTHBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 348.27, ALogP 3.34, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(F)c1F
InChIKey: FKKLXSBMBXISMC-UYRXBGFRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 370.22, ALogP 3.31, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1c(F)cccc1F
InChIKey: BSLHGVXHIOPZFK-UYRXBGFRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.22, ALogP 3.31, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): NC(=S)N/N=C(\c1cc(F)cc(F)c1)c1cccc(Br)c1
InChIKey: DJDZAHCEPMBTNJ-UYRXBGFRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 370.22, ALogP 3.31, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): NC(=S)N/N=C(\c1cc(Cl)cc(Cl)c1)c1cccc(Br)c1
InChIKey: AIJUIDHUEKKKCL-UYRXBGFRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.13, ALogP 4.34, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): COc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: SDEMBXFOALFRQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 330.34, ALogP 0.56, HBA 8, HBD 0, PSA 80.28, QED 0.7
Compound (SMILES): COc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JNLLOPLLQNKAIF-XCBZGROMSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 514.17, ALogP -2.49, HBA 13, HBD 7, PSA 273.6, QED 0.17
Compound (SMILES): COC(=O)c1c(N)oc2c(-c3ccc(C)cc3)c3c(C(=O)OC)c(N)oc3cc12
InChIKey: SYXVVCNKPGXHKS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 394.38, ALogP 3.89, HBA 8, HBD 2, PSA 130.92, QED 0.5
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Br)cc2)cc2c(N)sc(Br)c12
InChIKey: SOPCTFANDUAWLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 455.17, ALogP 5.85, HBA 4, HBD 1, PSA 52.32, QED 0.5
Compound (SMILES): CC(C)(Cc1ccc(Cl)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: JLPFCLPUWJYNLF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 390.87, ALogP 3.02, HBA 5, HBD 4, PSA 90.82, QED 0.61
Compound (SMILES): CC(C)(Cc1ccc(Br)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: CUTPRGMUKBUUQS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 435.32, ALogP 3.13, HBA 5, HBD 4, PSA 90.82, QED 0.56
Compound (SMILES): CC(C)(Cc1ccccc1C(F)(F)F)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: BQUFGSLHZGADCH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 424.42, ALogP 3.39, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-GOSISDBHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CC1
InChIKey: VFUQKLHANIZIQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.46
Compound (SMILES): CC(CCN1CCN(c2ccccc2)CC1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: MFBRVGWZBCQSSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 423.58, ALogP 3.72, HBA 4, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCC(C)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: FLTTZQVAMFZDGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 453.61, ALogP 3.73, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CC(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: DPYUFQCUTCRCNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 491.58, ALogP 4.74, HBA 4, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): COc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: IOOSUFDLWFLMIN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.81, ALogP 4.59, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1F
InChIKey: JEDQJEZNRQJKHF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.77, ALogP 4.72, HBA 3, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1cccc(F)c1
InChIKey: YZUMEQONPJUWMU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.77, ALogP 4.72, HBA 3, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(F)cc1
InChIKey: JBUPMTYOVUGFHY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.77, ALogP 4.72, HBA 3, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1Cl
InChIKey: QKZCTIPHYYVKKQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.23, ALogP 5.23, HBA 3, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: JVDBYHMYZZPANM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 432.48, ALogP 4.74, HBA 5, HBD 1, PSA 92.91, QED 0.46
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HGVVCSZODUSUMM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 453.45, ALogP 4.78, HBA 5, HBD 0, PSA 75.92, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: MDQJVSLVPQYJLP-HUWCOUCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as reduction of cortisone to cortisol conversion by scintillation counting
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 470.69, ALogP 6.27, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XDHCWTUZCOFKRH-CIKBGXLUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as reduction of cortisone to cortisol conversion by scintillation counting
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 512.73, ALogP 6.84, HBA 4, HBD 1, PSA 80.67, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: PHOVIPPURLHZTI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Activity at human vasopressin V2 receptor expressed in CHO cells by NFAT-luciferase gene reporter assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 446.55, ALogP 6.59, HBA 2, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)cc(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: CAEQBTDFYZGGNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of radiolabeled GW-2433 from human PPARdelta ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.61, ALogP 7.24, HBA 3, HBD 2, PSA 71.33, QED 0.23
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: GAGNYMUXGIUCTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 516.64, ALogP 7.55, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12
InChIKey: HOWMTYZTQKZIEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of radiolabeled GW-2433 from human PPARdelta ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.59, ALogP 6.6, HBA 3, HBD 2, PSA 71.33, QED 0.27
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)Nc1cc(B(O)O)ccc1O
InChIKey: CNQGCLDPGXFSED-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human HeLa cells after 12 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.18
Compound (SMILES): O=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(B(O)O)ccc1O
InChIKey: NEMGUBFLUCYQJV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human HeLa cells after 12 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 84800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 369.23
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)Nc2cc(B(O)O)ccc2O)cc1
InChIKey: KBHLRVXJKQXSEP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human HeLa cells after 12 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 343.19
Compound (SMILES): OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(Cl)c1)C(F)(F)F
InChIKey: ORERVJJPQUSMTC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 517.85, ALogP 6.77, HBA 4, HBD 1, PSA 41.93, QED 0.38
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UEJPFCHOVUNXKX-MXAYSNPKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 470.24, ALogP 5.07, HBA 2, HBD 2, PSA 50.41, QED 0.29
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(Br)c1F
InChIKey: HWECSWDKKXYNOZ-UYRXBGFRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 431.13, ALogP 3.94, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccc(F)c(Br)c1
InChIKey: OTGYWWBVAAVTHA-UYRXBGFRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 431.13, ALogP 3.94, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(F)c(F)c(F)c1
InChIKey: XGWAGRDZMPYGIY-MOSHPQCFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 388.21, ALogP 3.45, HBA 2, HBD 2, PSA 50.41, QED 0.37
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(F)c(F)c(F)c1F
InChIKey: YXSWYTGNXLEEBE-BKUYFWCQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 406.2, ALogP 3.59, HBA 2, HBD 2, PSA 50.41, QED 0.2
Compound (SMILES): NC(=S)N/N=C(/c1ccccc1)c1ccccc1F
InChIKey: DYVZRTWWGDYCJA-LGMDPLHJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 2.41, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): COc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: ULUMTYRKOVZPNM-JXOAFFINSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514.17, ALogP -2.49, HBA 13, HBD 7, PSA 273.6, QED 0.17
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
InChIKey: AREUQFTVCMGENT-UAKXSSHOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 502.13, ALogP -2.36, HBA 12, HBD 7, PSA 264.37, QED 0.18
Compound (SMILES): COc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: JNRBLCLWOFKVDV-JXOAFFINSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.19, ALogP -2.61, HBA 11, HBD 6, PSA 227.07, QED 0.24
Compound (SMILES): Nc1ncnc2sc3c(c12)CCN(C(=O)CN1CSCC1=O)C3
InChIKey: UZLGCRSSZLTJEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 349.44, ALogP 0.69, HBA 7, HBD 1, PSA 92.42, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1
InChIKey: ZGUMDHFSUKONRW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 381.82, ALogP 4.58, HBA 7, HBD 2, PSA 99.09, QED 0.53
Compound (SMILES): N#Cc1c(N)nc2c(C(N)=O)c(Nc3ccccc3)sc2c1-c1ccccc1
InChIKey: VJCANGHIFSKRFF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.45, ALogP 4.26, HBA 6, HBD 3, PSA 117.82, QED 0.48
Compound (SMILES): N#Cc1c(N)nc2c(oc3ccccc32)c1-c1ccccc1
InChIKey: UBWHQFNUKBGOMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 285.31, ALogP 4.1, HBA 4, HBD 1, PSA 75.84, QED 0.57
Compound (SMILES): Nc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O
InChIKey: AWACQBFBMROGQC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 257.68, ALogP 2.7, HBA 3, HBD 1, PSA 60.16, QED 0.63
Compound (SMILES): Cn1c(=O)cc2c3c(c(N)ccc31)C(=O)c1ccccc1-2
InChIKey: KWULQQPKJVEXMY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 276.3, ALogP 2.33, HBA 4, HBD 1, PSA 65.09, QED 0.5
Compound (SMILES): CCOc1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: JALKRHQYYXOVJR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 400.48, ALogP 2.77, HBA 6, HBD 4, PSA 100.05, QED 0.54
Compound (SMILES): COc1cccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)c1
InChIKey: DTNVYZQGITUDPJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin)
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): CC(CCN1CCN(c2ccc(F)cc2)CC1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: QSBMDWLJXJISML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 441.57, ALogP 3.86, HBA 4, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2
InChIKey: MEEXETVZNQYRSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.25, ALogP 3.33, HBA 5, HBD 1, PSA 98.9, QED 0.44
Compound (SMILES): COc1cccc2c1c(OC)c([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: LUTVDEQKDLXTSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.3, ALogP 3.35, HBA 7, HBD 1, PSA 117.36, QED 0.42
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1cccc(Cl)c1
InChIKey: BECUZKOROWXJMJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.23, ALogP 5.23, HBA 3, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Br)cc1
InChIKey: DOYZIFKXIVWYCP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.68, ALogP 5.34, HBA 3, HBD 0, PSA 46.34, QED 0.59
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(I)cc1
InChIKey: UDJQJJFHTVTZDB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.68, ALogP 5.18, HBA 3, HBD 0, PSA 46.34, QED 0.51
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: BXZROKTZVUKOOD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.81, ALogP 4.89, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): Cc1cccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIKey: SKBGKVWSOCLYPO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.81, ALogP 4.89, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): COc1ccc(C(O)(c2ccc(OC)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: DCLARSBPMWIGTG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 492.53, ALogP 4.76, HBA 7, HBD 1, PSA 111.37, QED 0.37
Compound (SMILES): CN(CCC(c1ccccc1)c1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: FJLFZEKGZNUNFW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.44, ALogP 5.25, HBA 4, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): CN(C(=O)Oc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)c1ccccc1
InChIKey: MEMSOCXJXAIBNT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.39, ALogP 4.82, HBA 4, HBD 0, PSA 72.68, QED 0.48
Compound (SMILES): COc1ccc(C(O)(c2ccc(OC)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIKey: SHFYVPZHOUHXJZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.5, ALogP 4.37, HBA 7, HBD 1, PSA 111.37, QED 0.4
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCCC1
InChIKey: HEHDBTXQQZDKLF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.54, ALogP 3.94, HBA 5, HBD 2, PSA 82.5, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N(C)C
InChIKey: HZZMEZIKHHEEDD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.5, ALogP 3.4, HBA 5, HBD 2, PSA 82.5, QED 0.68
Compound (SMILES): CC(=O)NCc1ccc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)cc1C
InChIKey: YZEGLIPBNUNNGN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 3.27, HBA 5, HBD 2, PSA 79.26, QED 0.72
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCCc3ccccc3)cc12
InChIKey: CBRDFXWDCHPLBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of radiolabeled GW-2433 from human PPARdelta ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 7.03, HBA 3, HBD 2, PSA 71.33, QED 0.21
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)c(SC)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: CDIKORAYWDUOQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of radiolabeled GW-2433 from human PPARdelta ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.71, ALogP 7.97, HBA 4, HBD 2, PSA 71.33, QED 0.18
Compound (SMILES): CCC(C(=O)Nc1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: LZKKDOUXFIOQEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of radiolabeled GW-2433 from human PPARdelta ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 7.8, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: ADFLVKAWSSGDBU-ZDUSSCGKSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Displacement of [3H]MTX from human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): Nc1nc2[nH]c(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: NDMAMOPJTVHRPP-AWEZNQCLSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Displacement of [3H]MTX from human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 475.53, ALogP 1.9, HBA 7, HBD 6, PSA 191.26, QED 0.21
Compound (SMILES): CCOc1cccc(C2COc3c(-c4cccc(OC(F)(F)F)c4)cccc3N2CC(O)C(F)(F)F)c1
InChIKey: IPHDMSFIZHSKAU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 527.46, ALogP 6.51, HBA 5, HBD 1, PSA 51.16, QED 0.36
Compound (SMILES): OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(SC(F)(F)F)c1)C(F)(F)F
InChIKey: JZTMYKFJTDPAKC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 583.47, ALogP 7.73, HBA 5, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1ccc2c(c1)OC(F)(F)O2)C(F)(F)F
InChIKey: JGCBAFOVBJKFAV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 563.4, ALogP 6.44, HBA 6, HBD 1, PSA 60.39, QED 0.36
Compound (SMILES): NC(=S)N/N=C(/c1ccc(Br)cc1)c1ccccc1F
InChIKey: BARXRKDXBRYEOI-AQTBWJFISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.23, ALogP 3.17, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/c1ccc(Br)cc1)c1ccccc1Br
InChIKey: WWVHUIPWMFUTBQ-AQTBWJFISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.14, ALogP 3.8, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): NC(=S)N/N=C(\c1ccc(F)cc1)c1ccc(Br)cc1
InChIKey: JSKBZEBFXBMGOH-AQTBWJFISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 352.23, ALogP 3.17, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(\c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIKey: DEVACLPTKXLGBN-AQTBWJFISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.69, ALogP 3.69, HBA 2, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): NC(=S)NN=C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: FPBINNFTNQSQFI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.14, ALogP 3.8, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): NC(=S)N/N=C(/c1ccc(Br)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: RRMHTAUXLMYPTM-FYJGNVAPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.24, ALogP 4.05, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): Cc1ccc(/C(=N\NC(N)=S)c2ccc(Br)cc2)cc1
InChIKey: VFDNQCFIHZOSJF-NBVRZTHBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 348.27, ALogP 3.34, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
InChIKey: FOZCNVFQOJRHFF-UAKXSSHOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as concentration required to 50% maximal response of compound 3 at 10 uM by fura2/AM assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.15, ALogP -2.48, HBA 10, HBD 6, PSA 217.84, QED 0.26
Compound (SMILES): CCc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: OUVPELULKJELEV-FDDDBJFASA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Agonist activity at mouse P2Y2 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 512.19, ALogP -1.94, HBA 12, HBD 7, PSA 264.37, QED 0.18
Compound (SMILES): COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: KXOGXZAXERYOTC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 253.26, ALogP 2.05, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): Nc1c(Sc2ccccc2)cc(Sc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIKey: XAJKSCYRAOFPAT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 439.56, ALogP 6.35, HBA 5, HBD 1, PSA 60.16, QED 0.33
Compound (SMILES): Nc1c(Oc2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: LTBODPBDLZJCLH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 315.33, ALogP 3.84, HBA 4, HBD 1, PSA 69.39, QED 0.57
Compound (SMILES): Nc1c(/C=N/c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: XKHYBYCPDSPUIG-FSJBWODESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 326.36, ALogP 3.79, HBA 4, HBD 1, PSA 72.52, QED 0.45
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCOCC1
InChIKey: ZRMPONIJCYNUHM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.19, ALogP 3.43, HBA 4, HBD 0, PSA 55.57, QED 0.84
Compound (SMILES): O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccc(O)cc13)OCO2
InChIKey: NBFGYDJKTHENDP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.25, ALogP 3.03, HBA 6, HBD 2, PSA 119.13, QED 0.42