lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2nccs2)=CCc2ccccc21
InChIKey: QGLIEPQLAXSZRG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.52, ALogP 3.58, HBA 5, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIKey: RQMPMSIEFFKLGD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.52, ALogP 4, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): CN(CCCC(=O)NCC1=CCc2ccccc2C(CC(=O)O)C1)c1ccccn1
InChIKey: HUIWUMINMQIJSX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.51, ALogP 3.55, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C(CCl)[C@@H](O)[C@H]1O
InChIKey: CWXWTVUEORINIV-VDAHYXPESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 281.7, ALogP -0.15, HBA 7, HBD 3, PSA 110.08, QED 0.52
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)NO
InChIKey: GQDFAIQHVHQOKG-QFIPXVFZSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 1 preparation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.56, ALogP 2.92, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): CCCCCCCCCCCCP(=O)(F)OC
InChIKey: AUDRDSJPHLTEGD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory potency of Fatty-acid amide hydrolase with rat brain membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 266.34, ALogP 5.72, HBA 2, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: ADJHJKMXYNCUIT-SDUSCBPUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 452.55, ALogP 3.34, HBA 5, HBD 1, PSA 79.31, QED 0.66
Compound (SMILES): CC(C)Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: GWRZAKQWUQRPDF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.25, ALogP 4.12, HBA 5, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): CCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: FNBJMQJWFBTPGJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 349.22, ALogP 3.73, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCn1c2cc(OC)ccc2c2ccnc(C)c21
InChIKey: IPKUPGYEVPMEEL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A in presence of ATP by Kinomescan method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 240.31, ALogP 3.53, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccc(N)cc2)c(O)c(C(C)C)c1
InChIKey: RGPPXBMUCFRACH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity against human Thyroid hormone receptor alpha-1 (hTRalpha1) using radiolabeled T3
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 443.54, ALogP 5.17, HBA 4, HBD 3, PSA 92.78, QED 0.36
Compound (SMILES): O=C(O)CCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: CLHWPQYIZAZQJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.49, ALogP 5.75, HBA 5, HBD 2, PSA 96.97, QED 0.36
Compound (SMILES): C[C@]12CCC(O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2c1c[nH]c(-c2ccccc2)n1
InChIKey: JVUNQIZFNNFUQK-ONRMSGCCSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicual microsomal Cytochrome P450 17A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.61, ALogP 6.48, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): CP(=O)(O)CCCN
InChIKey: NHVRIDDXGZPJTJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 137.12, ALogP 0.24, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): NCCC[PH](=O)O
InChIKey: ZTHNRNOOZGJLRR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 123.09, ALogP -0.2, HBA 2, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): Cn1ccc(C2=CCC3C4CC=C5CC(O)CC[C@]5(C)C4CC[C@]23C)n1
InChIKey: MWFGFJCWGXXGTB-ANUSRGAUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicual microsomal Cytochrome P450 17A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.52, ALogP 4.74, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): O=C(CCCCCCS)Nc1ccccc1
InChIKey: CFKBMXXDXYFDET-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa nuclear extract
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 237.37, ALogP 3.51, HBA 2, HBD 2, PSA 29.1, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(C(F)(F)F)C2
InChIKey: AZEWYBRFBDWZGW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 246.19, ALogP 2.17, HBA 3, HBD 1, PSA 55.17, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CNC(C(F)(F)F)C2
InChIKey: HKJXTMHENVDHNJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 279.28, ALogP 1.67, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C1CC2(CCCC2)C(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)O1
InChIKey: OKYUOPQSBVIWPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 456.61, ALogP 3.19, HBA 7, HBD 1, PSA 74.77, QED 0.51
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIKey: REMWHFWKWGUPSX-UBFBUDJESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The inhibition constant value for inhibition of HIV-2 protease was assayed in infected MT-4 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 708.86, ALogP 3.97, HBA 8, HBD 6, PSA 158.25, QED 0.1
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCC(O)CN1CCN(c2nsc3ccccc23)CC1
InChIKey: CDXMFKTZKATLJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.61, ALogP 2.88, HBA 7, HBD 1, PSA 76.98, QED 0.67
Compound (SMILES): O=C(OCc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: NRWFQUHIGJOJDH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 271.36, ALogP 3.34, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: AHYRWGKJSFMLOD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 299.41, ALogP 4.08, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCCOc1c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCO
InChIKey: WXIDMVGKJBAEFP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to PMN membrane receptors
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 510.61, ALogP 3.87, HBA 9, HBD 1, PSA 109.75, QED 0.45
Compound (SMILES): CCCCCc1ccc(C#Cc2cc(Cc3c(C)cc(OCC(=O)O)cc3C)cc(C(C)C)c2O)cc1
InChIKey: AYKYCMVGVMAFJO-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity against human Thyroid hormone receptor alpha-1 (hTRalpha1) using radiolabeled T3
Measurement: Kd = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 498.66, ALogP 7.32, HBA 3, HBD 2, PSA 66.76, QED 0.23
Compound (SMILES): CC[C@]1(C)OC(=O)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FZYAFLPJDVKKQI-KRWDZBQOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 > 86000 nM (pChEMBL 4.065999984741211)
Descriptors: MW 338.43, ALogP 2.95, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CC[C@@]1(C)OC(=O)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FZYAFLPJDVKKQI-QGZVFWFLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.43, ALogP 2.95, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): O=C1c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C(=O)N1NC(CO)CO
InChIKey: PFOWCCWHFJQKMN-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1
InChIKey: PBZAEAFSLYJVGD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity against human Thyroid hormone receptor alpha-1 (hTRalpha1) using radiolabeled T3
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.5, ALogP 5.76, HBA 5, HBD 2, PSA 109.9, QED 0.33
Compound (SMILES): N#Cc1ccc2c(c1)CNC(C(F)(F)F)C2
InChIKey: FQMARIFLTAAEKA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 226.2, ALogP 2.13, HBA 2, HBD 1, PSA 35.82, QED 0.74
Compound (SMILES): c1ccc2c(N3CCNCC3)nsc2c1
InChIKey: KRDOFMHJLWKXIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]spiperone as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 219.31, ALogP 1.71, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: XNAKUXQHZSDPDK-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Tested for inhibitory activity against bovine pancreatic chymotrypsinogen
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 543.54, ALogP 4.84, HBA 6, HBD 2, PSA 106.5, QED 0.4
Compound (SMILES): O=C(OCc1ccncc1)C12CC3CC(CC(C3)C1)C2
InChIKey: BUVUAMDJGFSXDF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 271.36, ALogP 3.34, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)N(C)Cc3ccccn3)c2=O)c1
InChIKey: ACHAWAOSLYJAMP-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards monkey gonadotropin releasing hormone receptor
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 520.58, ALogP 4.24, HBA 7, HBD 0, PSA 69.36, QED 0.33
Compound (SMILES): COc1ccc(C2(C(=O)O)CCCCC2)cc1C1OCC(O)C(O)C1O
InChIKey: VWFBOBPUOVYOOB-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin IgG chimeras binding to sLex coating 96 wells using competitive cell-free ELISA assay was determined.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.41, ALogP 1.14, HBA 6, HBD 4, PSA 116.45, QED 0.63
Compound (SMILES): COc1ccc(C2(C(=O)O)CCCCC2)cc1C1OC(CO)C(O)C(O)C1O
InChIKey: JAEZFGMEYUZIIP-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin IgG chimeras binding to sLex coating 96 wells using competitive cell-free ELISA assay was determined.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.44, ALogP 0.5, HBA 7, HBD 5, PSA 136.68, QED 0.49
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]5n5cnc6c(N)ncnc65)O[C@H]4n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)c2n1
InChIKey: ISYWJMZRGKKVRB-RKTALREWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of poly (U) 3'[32P]p5'C3'p
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1179.63
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H]3O)c2n1
InChIKey: CYNAJKSFAJRTCT-RKTALREWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of poly (U) 3'[32P]p5'C3'p
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1019.67
Compound (SMILES): O=C(NCc1ccncc1)C12CC3CC(CC(C3)C1)C2
InChIKey: GYWQBPYNAGLBSC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 270.38, ALogP 2.91, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(CCCCCCS)Nc1nc(-c2ccccc2)cs1
InChIKey: LUXAHBUKMVESIS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 320.48, ALogP 4.63, HBA 4, HBD 2, PSA 41.99, QED 0.55
Compound (SMILES): C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: UUOZAEVZNHYAIZ-IHWZXDPASA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: NUNHULGUBTYECL-IHWZXDPASA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 284.4, ALogP 3.48, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(NCc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: SIOCWTZRIYXTEE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 270.38, ALogP 2.91, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: LKHIZGLEJFAWDX-QLFDAEIZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: LKHIZGLEJFAWDX-IHWZXDPASA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)N(C)CCc3ccccn3)c2=O)c1
InChIKey: OFKJZTZWKLEUHT-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 534.61, ALogP 4.28, HBA 7, HBD 0, PSA 69.36, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3c3ccc(C)cc3)[nH]2)c1
InChIKey: XMOYTZMFUFFAOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.65, ALogP 5.91, HBA 4, HBD 1, PSA 62.4, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3c3ccc(OC)cc3)[nH]2)c1
InChIKey: GNEOQNVIIJIRPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.65, ALogP 5.61, HBA 5, HBD 1, PSA 71.63, QED 0.45
Compound (SMILES): C=CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: CQXFYCAQUMOIAK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 294.31, ALogP 3.73, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: CVNQIEKSHLAVBX-NHKHRBQYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 598.7, ALogP 3.89, HBA 6, HBD 4, PSA 144.91, QED 0.19
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3c3cccc(OC)c3)[nH]2)c1
InChIKey: XDGZSVPHADAZSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 482.65, ALogP 5.61, HBA 5, HBD 1, PSA 71.63, QED 0.45
Compound (SMILES): COc1ccnc(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: NEWSIMOBDLUORJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 345.83, ALogP 3.46, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): COc1ccnc(NC2CCN(C(=O)c3ccccc3)CC2)c1
InChIKey: ULYAVZFGXSQWBB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 311.38, ALogP 2.81, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: ARJINTGTQBBVFK-YPKYBTACSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 557.74, ALogP 5.61, HBA 4, HBD 4, PSA 107.53, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCNC(=O)CCc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: FIAWMYOFRLETPB-DSPMFFIESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 628.81, ALogP 5.12, HBA 5, HBD 5, PSA 136.63, QED 0.11
Compound (SMILES): COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1
InChIKey: SZUVGMCKKLJAFX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 2.68, HBA 5, HBD 1, PSA 78.25, QED 0.93
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)O
InChIKey: JUASDDPTEREPES-VJBWXMMDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 453.58, ALogP 3.61, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3ccoc3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: JWYOUILFTQUIHD-SDUSCBPUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 450.54, ALogP 4.15, HBA 5, HBD 1, PSA 83.22, QED 0.56
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2cccc3occc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: NWGVCPRJDLEQBY-SDUSCBPUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 450.54, ALogP 4.15, HBA 5, HBD 1, PSA 83.22, QED 0.56
Compound (SMILES): CCN(Cc1cccc(Cl)c1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: VQTOIKFNTAKXCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 447, ALogP 5.16, HBA 4, HBD 1, PSA 62.4, QED 0.49
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: BHWBLIBWKKBWQB-SDUSCBPUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 452.55, ALogP 3.34, HBA 5, HBD 1, PSA 79.31, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3c3ccccc3C)[nH]2)c1
InChIKey: DLNZFPDQXJEXTN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 466.65, ALogP 5.91, HBA 4, HBD 1, PSA 62.4, QED 0.47
Compound (SMILES): CCN(Cc1ccc2c(c1)OCO2)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: UTEKSPGIYDUAMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 456.56, ALogP 4.23, HBA 6, HBD 1, PSA 80.86, QED 0.52
Compound (SMILES): CCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)O
InChIKey: ONJATSAJIVHMLQ-GVAUOCQISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 481.64, ALogP 4.39, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(OCC)ccn2)CC1
InChIKey: KGIKZYZMTIMJTM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 2.51, HBA 5, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccccc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: NGAZIDIHAFKFJW-MZYLBHOOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.51, ALogP 3.4, HBA 4, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3ccccc3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: LSHRSTKKJPIBFR-IEUSDUHPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.57, ALogP 4.56, HBA 4, HBD 1, PSA 70.08, QED 0.53
Compound (SMILES): CCN(Cc1ccc(OC)c(OC)c1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: MBXCICNJZAYLEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 472.61, ALogP 4.52, HBA 6, HBD 1, PSA 80.86, QED 0.44
Compound (SMILES): CCN(Cc1ccc(OC)cc1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: DFUHQLOJRVHHKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.58, ALogP 4.51, HBA 5, HBD 1, PSA 71.63, QED 0.5
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c3c2c(c1-c1c(C)cc2c(C(C)C)c(O)c(O)c4c2c1OC4=O)OC3=O
InChIKey: HWMRUPZOGNOXNE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 514.53, ALogP 6.41, HBA 8, HBD 4, PSA 133.52, QED 0.14
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2cccc3ccccc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: HQYUSLKXUOBZCW-IEUSDUHPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 460.57, ALogP 4.56, HBA 4, HBD 1, PSA 70.08, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCNC(=O)Cc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: RYSYGNANNWCOSN-QAXCHELISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 614.79, ALogP 4.73, HBA 5, HBD 5, PSA 136.63, QED 0.12
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)NCc2ccc(cc2)OCCOCCNC1=O
InChIKey: TZULDDUNYAGRDC-JFKVGHNISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The inhibition constant value for inhibition of HIV-2 proteinase was assayed in infected MT-4 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 745.92, ALogP 3.24, HBA 9, HBD 6, PSA 176.35, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QSOMBOJKYIKONR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 396.45, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCNC(=O)c1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: GQBXEDCNLAXENR-YPKYBTACSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 600.76, ALogP 4.8, HBA 5, HBD 5, PSA 136.63, QED 0.13
Compound (SMILES): C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: NUNHULGUBTYECL-QLFDAEIZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 284.4, ALogP 3.48, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(CCCCCS)Nc1ccccc1
InChIKey: IFUHTURYMZWNNJ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 223.34, ALogP 3.12, HBA 2, HBD 2, PSA 29.1, QED 0.56
Compound (SMILES): CCNC(=O)NCC(=O)N(C)c1ccc(OC)c(COc2cccc3ccc(C)nc23)c1C#N
InChIKey: GSMWKYQZPCPTFR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.52, ALogP 3.28, HBA 6, HBD 2, PSA 116.58, QED 0.53
Compound (SMILES): O=C(O)CCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: QZLSDKZTRILVNR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.52, ALogP 6.14, HBA 5, HBD 2, PSA 96.97, QED 0.31
Compound (SMILES): CCP(=O)(O)CCCN
InChIKey: RWCIPYZWXPUGRM-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 151.15, ALogP 0.63, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: UUOZAEVZNHYAIZ-QLFDAEIZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: NESWMMSOVUUTDH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 299.41, ALogP 4.08, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N(C)C)cc2)c1C
InChIKey: WCXNJFBONDLQBP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit [125I]ET1 binding to vascular smooth muscle (vsm)- A10 cells
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 295.36, ALogP 2.16, HBA 5, HBD 1, PSA 75.44, QED 0.94
Compound (SMILES): O=[Se](=O)([O-])[O-].[Na+].[Na+]
InChIKey: MHQOTKLEMKRJIR-UHFFFAOYSA-L
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase GLP (951 to 1235 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.97
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: MJOXWVYKMFPFPL-OGRHDZSBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity against HIV-1 Protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 861.05, ALogP -1.23, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): CCCCCc1cc2c(c3c1CCCO3)C1CC(=O)CC[C@H]1C(C)(C)O2
InChIKey: NNVGQPKFTFCOLW-MUMRKEEXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity for Cannabinoid receptor 2
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 356.51, ALogP 5.37, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: RDCAEKWUGPXPHR-JBOQNHBVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 612.73, ALogP 4.28, HBA 6, HBD 4, PSA 144.91, QED 0.18
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3C#N)c2n1
InChIKey: HRMANULVIPULPC-OQLLNIDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 593.01, ALogP 6.46, HBA 5, HBD 1, PSA 95.32, QED 0.24
Compound (SMILES): Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3C)c2n1
InChIKey: JJPYJXWIIMBRGH-SFQUDFHCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 561.6, ALogP 6.55, HBA 4, HBD 1, PSA 71.53, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCNC(=O)Cc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: GITBBJRHJIWPLI-JBOQNHBVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 586.73, ALogP 3.95, HBA 5, HBD 5, PSA 136.63, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCNC(=O)c1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: NHZFPZSJJGPCJS-NHKHRBQYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 572.71, ALogP 4.02, HBA 5, HBD 5, PSA 136.63, QED 0.18
Compound (SMILES): CC(=O)N1CCCC1C(=O)NCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)O
InChIKey: SXKYEZPKHTUHRD-UTBBQBIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 635.81, ALogP 3.5, HBA 6, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)N(C)CCc3ccccn3)c2=O)c1
InChIKey: OFKJZTZWKLEUHT-HXUWFJFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory constant against cloned human Gonadotropin-releasing hormone receptor stably expressed in HEK293 cells was determined
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 534.61, ALogP 4.28, HBA 7, HBD 0, PSA 69.36, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 530.4 nM (pChEMBL 6.28000020980835)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 15 to 30 mins
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): O=C(O)CCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: ZNEDSSZKKYIJTK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of Hamster Liver mitochondrial ALDH-2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.41, ALogP 4.58, HBA 5, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): O=C(O)CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: DBFSOUAUNGFRJO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 368.39, ALogP 4.19, HBA 5, HBD 2, PSA 96.97, QED 0.58
Compound (SMILES): O=C1c2c(c3c4cc(O)ccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C(=O)N1NC(CO)CO
InChIKey: IYPQVNFEHBYYCW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: VCNRITFCECGWNQ-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (K-60C) strain
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): Cc1ccc2c(c1)OC(=O)CC2c1ccccc1
InChIKey: DVIONHZDAYXRBA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 238.29, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): COc1cccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2C#N)c1
InChIKey: LRFPQMIXTRKWGR-RVDMUPIBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 555.03, ALogP 5.45, HBA 6, HBD 1, PSA 104.55, QED 0.28
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)NCCCC(=O)O)c3C#N)c2n1
InChIKey: YAOHXRHHUWDNDM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 523.98, ALogP 3.77, HBA 6, HBD 3, PSA 144.65, QED 0.34
Compound (SMILES): CCSc1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1
InChIKey: MXQMYWXBECXGHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.42, ALogP 2.1, HBA 7, HBD 3, PSA 94.14, QED 0.73
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2n2nnnc12
InChIKey: ZIARIUBRSHCMBL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.05, ALogP 1.68, HBA 6, HBD 1, PSA 76.2, QED 0.66
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): N#C[Se]Cc1ccc(C[Se]C#N)cc1
InChIKey: QFTBWTJGZHUOAW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as substrate up to 6 mins in presence of NADP+ by spectrofluorometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.11
Compound (SMILES): CCNC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
InChIKey: KTAARZWLIWWBTL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 465.94, ALogP 3.93, HBA 5, HBD 2, PSA 107.35, QED 0.55
Compound (SMILES): C=C1CC[C@@H]2C(C1)c1c(cc(CCCCC)c3c1OCCC3)OC2(C)C
InChIKey: HTVMMXJRLZDFOW-GFOWMXPYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity for Cannabinoid receptor 2
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.53, ALogP 6.36, HBA 2, HBD 0, PSA 18.46, QED 0.46
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)NCCCCN)c3C#N)c2n1
InChIKey: ISROIASQKHGIJZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 509.01, ALogP 3.65, HBA 6, HBD 3, PSA 133.37, QED 0.36
Compound (SMILES): CCCCC/C=C\CC(O)/C=C/c1cccc(CC(O)CCCCO)n1
InChIKey: JNBOAUIJLDEICX-HOVIKNKYSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 361.53, ALogP 4.05, HBA 4, HBD 3, PSA 73.58, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCNC(=O)CCc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: FYBKBNVRCAQIIE-QAXCHELISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 614.79, ALogP 4.73, HBA 5, HBD 5, PSA 136.63, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NC(CO)CO
InChIKey: REKFWORTZHLYHZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C(CCCCCCCS)Nc1ccccc1
InChIKey: VTVJPXWTXILBGK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 251.4, ALogP 3.9, HBA 2, HBD 2, PSA 29.1, QED 0.53
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(-c5ccccc5)nc34)c2Cl)cc1
InChIKey: YSDDLTLTAQNBNP-OBGWFSINSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 616.57, ALogP 7.95, HBA 5, HBD 1, PSA 71.53, QED 0.17
Compound (SMILES): FC(F)(F)C1Cc2ccc(Br)cc2CN1
InChIKey: PEEKNBLYJJEHJI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human alpha 2A adrenergic receptor in CHO cells using [3H]RX-821002 as radioligand
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 280.09, ALogP 3.03, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)[C@H]2C)cc1OC
InChIKey: JLJAVUZBHSLLJL-SRLQQUAWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory concentration required to inhibit PAF binding to rabbit platelet membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.46, ALogP 4.81, HBA 5, HBD 0, PSA 46.15, QED 0.73