lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCC)cc3)C[C@@]21C
InChIKey: VUQDEBHYTGIYGT-IUBAKRFESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 514.71, ALogP 6.29, HBA 3, HBD 2, PSA 69.64, QED 0.36
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: TWIFTACIIRLRTJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.28, ALogP 3.09, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): O=C(COC(=O)c1ccccn1)NC12CC3CC(CC(C3)C1)C2
InChIKey: FVZZOMPOXADVIZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.38, ALogP 2.32, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3cc(F)c(F)c(F)c3)cc2)c1)C1CCNCC1
InChIKey: WWBLOTRLOUITOT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 440.47, ALogP 5.29, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1)C1CCNCC1
InChIKey: QELBGEXDPPNPIG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.49, ALogP 5.89, HBA 3, HBD 2, PSA 50.36, QED 0.49
Compound (SMILES): COc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: KIUIPBXOOFZATE-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 514.58, ALogP 4.59, HBA 8, HBD 2, PSA 103.83, QED 0.26
Compound (SMILES): COc1cc(-c2nc(NCCC(C)C)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: BFECPQYSONNCEZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 494.59, ALogP 4.44, HBA 8, HBD 2, PSA 103.83, QED 0.34
Compound (SMILES): CCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: ZWERFNJHQYRXMR-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.64, ALogP 5, HBA 8, HBD 1, PSA 95.04, QED 0.24
Compound (SMILES): CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccc(OC)cc1
InChIKey: RAGRMJMTNYFOEM-CXUHLZMHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 302.33, ALogP 2.35, HBA 6, HBD 2, PSA 88.6, QED 0.49
Compound (SMILES): Cn1c(N/N=C(/C=C/c2ccc(Cl)cc2)c2ccccc2)nc2ccccc2c1=O
InChIKey: KEQKTWWCSKNXQJ-JZZZJTMASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 414.9, ALogP 5.12, HBA 5, HBD 1, PSA 59.28, QED 0.36
Compound (SMILES): Cn1c(N/N=C(/C=C/c2cccc(Cl)c2)c2ccccc2)nc2ccccc2c1=O
InChIKey: ABGOGFWQPPIWMO-KCWBWNHQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 414.9, ALogP 5.12, HBA 5, HBD 1, PSA 59.28, QED 0.36
Compound (SMILES): Cc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1
InChIKey: CPYIIAFGKMQVIQ-WRJLTIOISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 30160 nM (pChEMBL 4.519999980926514)
Descriptors: MW 394.48, ALogP 4.77, HBA 5, HBD 1, PSA 59.28, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1
InChIKey: XUPKPFRFQBADCH-RPUDOLOISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 410.48, ALogP 4.47, HBA 6, HBD 1, PSA 68.51, QED 0.38
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN(C(CCCCNS(C)(=O)=O)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: DNEUAPIVDBXPFN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.69, ALogP 1.29, HBA 10, HBD 4, PSA 172.6, QED 0.15
Compound (SMILES): C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: MBMQEIFVQACCCH-QBODLPLBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.37, ALogP 3.58, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): C[C@H]1CCCC(=O)[C@@H](C)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: UUJWDQDIRVJCGT-KMEVASEGSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 332.4, ALogP 3.83, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2C(NC(=O)c2cccc(Cl)c2)C1O
InChIKey: NCSBMDAOMUEETK-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.81, ALogP 3.21, HBA 4, HBD 2, PSA 82.35, QED 0.87
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2cccc(Cl)c2)[C@H]1O
InChIKey: NCSBMDAOMUEETK-DLBZAZTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.81, ALogP 3.21, HBA 4, HBD 2, PSA 82.35, QED 0.87
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cccc(Cl)c2)[C@@H]1O
InChIKey: NCSBMDAOMUEETK-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.81, ALogP 3.21, HBA 4, HBD 2, PSA 82.35, QED 0.87
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2C(NC(=O)c2ccc(Cl)cc2)C1O
InChIKey: ZWWROLFBGFHLTP-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 356.81, ALogP 3.21, HBA 4, HBD 2, PSA 82.35, QED 0.87
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2C(NC(=O)c2ccc(C#N)cc2)C1O
InChIKey: FZBBUIVMCCYQOP-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 347.37, ALogP 2.43, HBA 5, HBD 2, PSA 106.14, QED 0.87
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Nc3ccc(Oc4ccccc4)cc3)c3ccccc23)cc1
InChIKey: OXBFUZDAAPMWBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 5.93, HBA 5, HBD 2, PSA 90.13, QED 0.35
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1
InChIKey: ONTAAJMWGBTCAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.49, ALogP 3.05, HBA 6, HBD 3, PSA 127.07, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Cc3cccc(Br)c3)c2c1
InChIKey: SDYMUBCTDLOTEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 368.23, ALogP 4.11, HBA 3, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Cc3ccc(CN(C)C)c(Br)c3)c2c1
InChIKey: DXKKNABDERUMNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 425.33, ALogP 4.17, HBA 4, HBD 1, PSA 58.12, QED 0.6
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Cc3ccc(OCCN(C)C)c(Br)c3)c2c1
InChIKey: SCZGGXAQLKXIRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 455.36, ALogP 4.05, HBA 5, HBD 1, PSA 67.35, QED 0.52
Compound (SMILES): CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
InChIKey: MNNXRVSQOABRRP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 598.13, ALogP 6, HBA 9, HBD 2, PSA 106.1, QED 0.18
Compound (SMILES): O=C(O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: NVSHPIRDGRDDOB-FNORWQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 412.24, ALogP 3.89, HBA 5, HBD 2, PSA 92.18, QED 0.6
Compound (SMILES): CCOC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: LYLKDBBQYSLSHM-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 440.3, ALogP 4.37, HBA 6, HBD 1, PSA 81.18, QED 0.43
Compound (SMILES): CCOC(=O)/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: IKNHQEAFTSNSRB-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 441.29, ALogP 3.76, HBA 7, HBD 1, PSA 94.07, QED 0.44
Compound (SMILES): C=CC(=O)C(CCN(C)C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: CNGROPLMDXUVBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 440.35, ALogP 4.32, HBA 6, HBD 1, PSA 71.01, QED 0.53
Compound (SMILES): C=CC(=O)C(CCCN1CCOCC1)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: NBZCOXQLKQKXSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 496.41, ALogP 4.48, HBA 7, HBD 1, PSA 80.24, QED 0.44
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=S)NCCCC)cc3)C[C@@]21C
InChIKey: YJMRIYPAMBEMGY-IUBAKRFESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 530.78, ALogP 6.45, HBA 3, HBD 2, PSA 52.57, QED 0.26
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)Nc4ccc(Cl)cc4)cc3)C[C@@]21C
InChIKey: FFGODOOIHYYSMZ-WQQPUSSASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 569.15, ALogP 7.66, HBA 3, HBD 2, PSA 69.64, QED 0.37
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=S)Nc4ccc(Cl)cc4)cc3)C[C@@]21C
InChIKey: SORKTNUTPTTYBZ-WQQPUSSASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 585.21, ALogP 7.83, HBA 3, HBD 2, PSA 52.57, QED 0.28
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCCCC(=O)O)cc3)C[C@@]21C
InChIKey: CAGNWRAPFLBXLB-CTBBFHLNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 572.75, ALogP 6.13, HBA 4, HBD 3, PSA 106.94, QED 0.26
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCCCC(=O)OC)cc3)C[C@@]21C
InChIKey: QQBNYAUHNSUDCD-CGWUTTPTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 586.77, ALogP 6.22, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc3)C[C@@]21C
InChIKey: VDLBUXZADLOASI-NGLNOBBASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 742.01, ALogP 7.92, HBA 6, HBD 3, PSA 125.04, QED 0.11
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O)cc3)C[C@@]21C
InChIKey: DYWZJBIJXQNKMB-KHKJJKDASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 685.91, ALogP 6.66, HBA 5, HBD 4, PSA 136.04, QED 0.14
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC(=O)Nc4ccc(C(N)=O)c(O)c4)cc3)C[C@@]21C
InChIKey: WDPIPZWQYFBXSL-ZYJLFFIESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 621.78, ALogP 5.61, HBA 6, HBD 4, PSA 132.96, QED 0.3
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCOCc4ccc(C(N)=O)c(O)c4)cc3)C[C@@]21C
InChIKey: GEXQJTGPAVHQPQ-FACCDQCUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 622.81, ALogP 6.19, HBA 6, HBD 3, PSA 113.09, QED 0.23
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCOC(=O)CCC(=O)O)cc3)C[C@@]21C
InChIKey: SIIIPWWSEADMPU-CTBBFHLNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 573.73, ALogP 5.57, HBA 6, HBD 2, PSA 104.14, QED 0.23
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCOC(=O)CCC(=O)O)cc3)C[C@@]21C
InChIKey: QKHZRZLCKDVPQH-MYYQLPNJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 615.81, ALogP 6.75, HBA 6, HBD 2, PSA 104.14, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCOC(=O)CCC(=O)OC)cc3)C[C@@]21C
InChIKey: XHECBCVOTRJJPI-CGWUTTPTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 587.76, ALogP 5.66, HBA 7, HBD 1, PSA 93.14, QED 0.23
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCOC(=O)CCC(=O)OC)cc3)C[C@@]21C
InChIKey: SRKZUAQLHOWHDA-NVUQLSLKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 629.84, ALogP 6.83, HBA 7, HBD 1, PSA 93.14, QED 0.15
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCn3ccnn3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: DHTXIPPTVDSQTF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 684.22, ALogP 6.01, HBA 8, HBD 2, PSA 128.34, QED 0.14
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CSc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: JUMPZQXIDXLIHI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 711.31, ALogP 8.46, HBA 6, HBD 2, PSA 97.63, QED 0.1
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CSc3ccccc3Cl)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: OVXZHWNUULTUJV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 745.75, ALogP 9.12, HBA 6, HBD 2, PSA 97.63, QED 0.1
Compound (SMILES): Cc1ccccc1SCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: HAYBGJXAYGZRBA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 725.33, ALogP 8.77, HBA 6, HBD 2, PSA 97.63, QED 0.1
Compound (SMILES): Cc1cccc(C)c1SCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: DYZDNNFGIJSBDC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 739.36, ALogP 9.08, HBA 6, HBD 2, PSA 97.63, QED 0.1
Compound (SMILES): COc1ccc(OC)c(SCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)c1
InChIKey: QKIRDYRVQPMVQQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 771.36, ALogP 8.48, HBA 8, HBD 2, PSA 116.09, QED 0.09
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CSc3ccc(F)cc3F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: ULTFSGMMWXAITC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 747.29, ALogP 8.74, HBA 6, HBD 2, PSA 97.63, QED 0.1
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CSc3ccc(Cl)cc3Cl)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: POWCUYBWIVHQAS-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 780.2, ALogP 9.77, HBA 6, HBD 2, PSA 97.63, QED 0.1
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CSc3c(Cl)cccc3Cl)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: NDUIKMLASCBNJW-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 780.2, ALogP 9.77, HBA 6, HBD 2, PSA 97.63, QED 0.1
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CSc3cc(Cl)cc(Cl)c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: WDINBDDRSDCVCM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 780.2, ALogP 9.77, HBA 6, HBD 2, PSA 97.63, QED 0.1
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CSc3ccc(F)c(Cl)c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: ZGGQQXUABMVAPW-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 763.74, ALogP 9.26, HBA 6, HBD 2, PSA 97.63, QED 0.1
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CSc3ccc(Cl)c(Cl)c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: LZQCZPJJUJCHCV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 780.2, ALogP 9.77, HBA 6, HBD 2, PSA 97.63, QED 0.1
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)C[S+]([O-])c3ccc(Cl)c(Cl)c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: HRNRXKOBBCDPPF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 796.19, ALogP 8.79, HBA 6, HBD 2, PSA 120.69, QED 0.1
Compound (SMILES): CS(=O)(=O)CS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: CWQRFLZHMXAIPX-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 681.23, ALogP 5.72, HBA 7, HBD 2, PSA 131.77, QED 0.15
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCn3cccn3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: PVHNNYOGNLHHRM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 683.23, ALogP 6.61, HBA 7, HBD 2, PSA 115.45, QED 0.13
Compound (SMILES): Cc1ccn(CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)n1
InChIKey: DYTJJECVMHECFM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 697.26, ALogP 6.92, HBA 7, HBD 2, PSA 115.45, QED 0.12
Compound (SMILES): Cc1cnn(CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)c1
InChIKey: OARPEAGSMIQLTI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 697.26, ALogP 6.92, HBA 7, HBD 2, PSA 115.45, QED 0.12
Compound (SMILES): Cc1cc(C)n(CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)n1
InChIKey: QCDRBIVFPQVUHH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 711.28, ALogP 7.23, HBA 7, HBD 2, PSA 115.45, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCn3ccnc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: FSHDXZQFIRNXLR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 683.23, ALogP 6.61, HBA 7, HBD 2, PSA 115.45, QED 0.13
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCn3cncn3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: QTHOUHRLGGQGES-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 684.22, ALogP 6.01, HBA 8, HBD 2, PSA 128.34, QED 0.14
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCn3ncnn3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: SKQREXBADBSYJI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 685.21, ALogP 5.4, HBA 9, HBD 2, PSA 141.23, QED 0.15
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCn3cnnn3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: NYEVKOMTBTUYNA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 685.21, ALogP 5.4, HBA 9, HBD 2, PSA 141.23, QED 0.15
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CC3CCCCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: BPYRLNDDCNPMSI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 685.29, ALogP 8.29, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCCCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: QWPCVZDUCHTGOP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 700.3, ALogP 7.2, HBA 6, HBD 2, PSA 100.87, QED 0.12
Compound (SMILES): CC1CCCCN1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: UQPGEMRGMILDTH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 714.33, ALogP 7.59, HBA 6, HBD 2, PSA 100.87, QED 0.12
Compound (SMILES): CC1CCCN(CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)C1
InChIKey: RCTCDFOAGDHGEB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 714.33, ALogP 7.45, HBA 6, HBD 2, PSA 100.87, QED 0.12
Compound (SMILES): CC1CCN(CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)CC1
InChIKey: PEFYZSTZQCHKRS-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 714.33, ALogP 7.45, HBA 6, HBD 2, PSA 100.87, QED 0.12
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: DEIIDLOMHTXHPW-RNPORBBMSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 728.35, ALogP 7.98, HBA 6, HBD 2, PSA 100.87, QED 0.11
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCSCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: WLCWVNNTXMSLJN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 718.34, ALogP 6.76, HBA 7, HBD 2, PSA 100.87, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCC(O)CC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: BCIDNTXIJHEESE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 716.3, ALogP 6.17, HBA 7, HBD 3, PSA 121.1, QED 0.12
Compound (SMILES): CN(C)CC1CCCCN1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: YROVOSXORNPYJN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 757.4, ALogP 7.13, HBA 7, HBD 2, PSA 104.11, QED 0.1
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCN(c4ccccn4)CC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: ZEDODFLOKGOETF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 778.37, ALogP 6.93, HBA 8, HBD 2, PSA 117, QED 0.11
Compound (SMILES): CC1CN(CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)CC(C)N1
InChIKey: GDTSMPDNGPNZLS-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 729.34, ALogP 6.4, HBA 7, HBD 3, PSA 112.9, QED 0.11
Compound (SMILES): CC(=O)N1C(C)CN(CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)CC1C
InChIKey: DQBLELUNCAAOGV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 771.38, ALogP 6.66, HBA 7, HBD 2, PSA 121.18, QED 0.12
Compound (SMILES): CC(=O)N1CCN(CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)CC1
InChIKey: PQGHSMKSPQFHNI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 743.33, ALogP 5.88, HBA 7, HBD 2, PSA 121.18, QED 0.14
Compound (SMILES): CC1C(=O)NCCN1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: UFZHQYRGLLGGSU-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 729.3, ALogP 5.53, HBA 7, HBD 3, PSA 129.97, QED 0.13
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCOCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: CWBKTCRDCDPEFM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 702.27, ALogP 6.05, HBA 7, HBD 2, PSA 110.1, QED 0.14
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CC4CC3CO4)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: LXOJYJIMVQHSAP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 714.28, ALogP 6.19, HBA 7, HBD 2, PSA 110.1, QED 0.13
Compound (SMILES): C[C@@H]1COC[C@H](C)N1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: FICZMTRXJJLKSN-ISILISOKSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 730.33, ALogP 6.82, HBA 7, HBD 2, PSA 110.1, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: ANTKWQZDLKJLIU-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 686.27, ALogP 6.81, HBA 6, HBD 2, PSA 100.87, QED 0.13
Compound (SMILES): CC1CCCN1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: QMRCDMLDODYQSL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 700.3, ALogP 7.2, HBA 6, HBD 2, PSA 100.87, QED 0.12
Compound (SMILES): CC1CCC(C)N1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: XBLHHIUFHRHWAV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 714.33, ALogP 7.59, HBA 6, HBD 2, PSA 100.87, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCSC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: JUTSKTGAXTWVAO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 704.31, ALogP 6.72, HBA 7, HBD 2, PSA 100.87, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCC(O)C3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: ODHPFDFHGLILJV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 702.27, ALogP 5.78, HBA 7, HBD 3, PSA 121.1, QED 0.13
Compound (SMILES): COC[C@@H]1CCCN1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: SVVGZEGLPGLFQA-XIFFEERXSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 730.33, ALogP 6.82, HBA 7, HBD 2, PSA 110.1, QED 0.11
Compound (SMILES): NC(=O)[C@H]1CCCN1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: QEWQILBTWBFEMN-PSXMRANNSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 729.3, ALogP 5.66, HBA 7, HBD 3, PSA 143.96, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCNC3=S)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: HXJHDYQDGNPNOG-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 717.31, ALogP 5.9, HBA 6, HBD 3, PSA 112.9, QED 0.11
Compound (SMILES): Cc1cc(C)n(CCS(=O)(=O)NCCc2c(CCCc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)n1
InChIKey: MBZWISPIBNWXIM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 709.31, ALogP 7.78, HBA 6, HBD 2, PSA 106.22, QED 0.11
Compound (SMILES): O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)CCN3CCOCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: NHUAVSQSHISCGF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 700.3, ALogP 6.6, HBA 6, HBD 2, PSA 100.87, QED 0.13
Compound (SMILES): CC1CCCC(C)N1CCS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: LKHXERLHWRRRTM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 726.38, ALogP 8.53, HBA 5, HBD 2, PSA 91.64, QED 0.11
Compound (SMILES): Cc1ccccc1CS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: HYUFSRHVBMKCNP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 691.29, ALogP 8.78, HBA 4, HBD 2, PSA 88.4, QED 0.12
Compound (SMILES): O=Cc1ccccc1CS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: OSQMOXJIVCQUNG-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 705.28, ALogP 8.28, HBA 5, HBD 2, PSA 105.47, QED 0.1
Compound (SMILES): CCN(CC)Cc1ccccc1CS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: CYODBIKHQLRWRN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 762.42, ALogP 9.31, HBA 5, HBD 2, PSA 91.64, QED 0.09
Compound (SMILES): O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3CO)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: LFBTUGUIMZEBCF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 707.29, ALogP 7.96, HBA 5, HBD 3, PSA 108.63, QED 0.1
Compound (SMILES): O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3CN3CCOCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: MKWUVSRAYBDTHT-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 776.4, ALogP 8.3, HBA 6, HBD 2, PSA 100.87, QED 0.1
Compound (SMILES): CC(=O)N1CCN(Cc2ccccc2CS(=O)(=O)NCCc2c(CCCc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)CC1
InChIKey: ZQFHHQKWJHGLFH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 817.45, ALogP 8.13, HBA 6, HBD 2, PSA 111.95, QED 0.1
Compound (SMILES): O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3CN3CCNCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: MQTVSTXSEKVBHF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 775.41, ALogP 7.87, HBA 6, HBD 3, PSA 103.67, QED 0.09
Compound (SMILES): CN1CCN(Cc2ccccc2CS(=O)(=O)NCCc2c(CCCc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)CC1
InChIKey: PNIGCTYELWZCEM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 789.44, ALogP 8.22, HBA 6, HBD 2, PSA 94.88, QED 0.1
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCON)[C@@H](O)[C@H]1O.O=S(=O)(O)O
InChIKey: GWLNUWTZDDMPGV-ZBMQJGODSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 353.38, ALogP -1.84, HBA 11, HBD 4, PSA 157.8, QED 0.43
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCON)[C@@H](O)[C@H]1O.O=S(=O)(O)O
InChIKey: ZCXOSMRASGNIGH-AZUPYXJKSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 368.4, ALogP -2.11, HBA 12, HBD 5, PSA 169.83, QED 0.34
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl
InChIKey: DGHHQBMTXTWTJV-BQAIUKQQSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 421.45, ALogP 1.85, HBA 8, HBD 2, PSA 104.89, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NC(C)Cc2ccc(Cl)cc2)c(OC)n1
InChIKey: XKLYEDFEHKNGKN-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 562.03, ALogP 4.91, HBA 9, HBD 2, PSA 116.72, QED 0.28
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(C(=O)NCCOc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: GTLDSUZUODVBJX-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 541.65, ALogP 5.61, HBA 7, HBD 1, PSA 82.15, QED 0.22
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(C(=O)NCCOc2ccccc2)c(-c2ccc(OC)nc2OC)n1
InChIKey: DPISCHMOAFKKEG-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 512.61, ALogP 5, HBA 7, HBD 1, PSA 85.81, QED 0.27
Compound (SMILES): CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccc2[nH]ccc2c1
InChIKey: LQDMOOMLIOLHIB-GIJQJNRQSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 11505 nM (pChEMBL 4.940000057220459)
Descriptors: MW 311.35, ALogP 2.82, HBA 5, HBD 3, PSA 95.16, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C)n[nH]c1N/N=C/c1cccc2[nH]ccc12
InChIKey: RZOOFUNWMHXJCE-GIJQJNRQSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 13740 nM (pChEMBL 4.860000133514404)
Descriptors: MW 311.35, ALogP 2.82, HBA 5, HBD 3, PSA 95.16, QED 0.38
Compound (SMILES): Cn1c(N/N=C(/C=C/c2ccc(Br)cc2)c2ccccc2)nc2ccccc2c1=O
InChIKey: ADFIYXXUDVLHHC-JZZZJTMASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 40270 nM (pChEMBL 4.389999866485596)
Descriptors: MW 459.35, ALogP 5.23, HBA 5, HBD 1, PSA 59.28, QED 0.33
Compound (SMILES): CCOc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1
InChIKey: LZESAUFJWYJSRR-PEVYNUSTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 80110 nM (pChEMBL 4.099999904632568)
Descriptors: MW 424.5, ALogP 4.86, HBA 6, HBD 1, PSA 68.51, QED 0.34