lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1
InChIKey: ZVYPZCYVCVQKMD-RTRGAHGLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 566.05, ALogP 3.11, HBA 5, HBD 4, PSA 118.97, QED 0.38
Compound (SMILES): Cc1c(O)cc(F)cc1C(=O)N[C@@H](Cc1cccc(C(F)(F)F)c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
InChIKey: HIHHMCQGGADBDJ-GCBQAYLCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 602.02, ALogP 3.68, HBA 5, HBD 4, PSA 118.97, QED 0.29
Compound (SMILES): CCOC(=O)CCCCO/N=C(\c1ccc(CN2CCN(C(=O)C3CSC(c4cccnc4)N3)CC2)cc1)c1cccnc1
InChIKey: OMUZCYJTMFVRPZ-USLOJTSYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 616.79, ALogP 4.03, HBA 10, HBD 1, PSA 109.25, QED 0.13
Compound (SMILES): CCN(CC)C(=S)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: LBVSZQDASUWNMZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 390.51, ALogP 5.34, HBA 4, HBD 0, PSA 26.63, QED 0.56
Compound (SMILES): Cn1c2ccccc2c2nnc(N)c(-c3ccccc3F)c21
InChIKey: RDEZKGSYBRWCRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B from rat liver mitochondria
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 292.32, ALogP 3.51, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): O=C1C[C@@H](NC(=O)CN2CCC(N3CCCCC3)CC2)C(=O)NC[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: KGHTWDQPGSOHJN-UDRILRLSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 788.99, ALogP 2.61, HBA 7, HBD 6, PSA 167.77, QED 0.14
Compound (SMILES): NCCCC(=O)N[C@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: LSPYSHWNGFHBOW-QVEYCFQASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 665.8, ALogP 1.39, HBA 6, HBD 7, PSA 187.31, QED 0.13
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C[C@H](N2CCOCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: RFCXCCRKPJOMHM-CECPDDDDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 650.78, ALogP 1.87, HBA 6, HBD 5, PSA 144.66, QED 0.21
Compound (SMILES): O=C1C[C@H](NCc2nn[nH]n2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: GBUQWNAGAFHSPN-NYMHPOLGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 662.76, ALogP 0.84, HBA 8, HBD 7, PSA 198.68, QED 0.12
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: QOPBMVGFMRLORF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 698.12, ALogP 3.86, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(-c3ccccc3)c(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: MATPDXBXMLXXPY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 739.78, ALogP 4.88, HBA 9, HBD 5, PSA 208.87, QED 0.06
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(Br)c(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: MWRYPYZKRYCCBQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 742.58, ALogP 3.97, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): CCC1CN2C(=O)N(C)c3ncn(C)c3C2=N1
InChIKey: SRWDCZFXABRQMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 233.28, ALogP 0.83, HBA 4, HBD 0, PSA 53.73, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C3(CCCCC3)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: AYPUGIQXANZCKJ-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its inhibition against HIV-1 protease
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 584.78, ALogP 4.41, HBA 6, HBD 1, PSA 96.38, QED 0.42
Compound (SMILES): O=C1c2ccccc2-c2nc3ccccc3n21
InChIKey: SDLWGEXLAMKZHI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 220.23, ALogP 2.71, HBA 3, HBD 0, PSA 34.89, QED 0.46
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NC2CC3CCCC(C2)N3C)c2ccccc21
InChIKey: AJHCSFKCWMDCCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P97288
Assay: Tested for ability to stimulate production of cAMP mediated by 5-hydroxytryptamine 4 receptor in mouse Coliculi neurons
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 356.47, ALogP 2.96, HBA 5, HBD 1, PSA 59.27, QED 0.9
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccc(P(=O)(O)O)cc3)c2n1
InChIKey: AVDYJEFMVHIYIC-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 321.23, ALogP -0.03, HBA 7, HBD 4, PSA 147.38, QED 0.49
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3OCP(=O)(O)O)c2n1
InChIKey: AFCDMNPLNJGIQN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 351.26, ALogP 0.68, HBA 8, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): Nc1nc(O)c2ncn(Cc3cccc(OCP(=O)(O)O)c3)c2n1
InChIKey: WXZSLCNKZFORPD-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.26, ALogP 0.68, HBA 8, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): CC(=O)c1cccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1
InChIKey: KMERLRPVDCNMIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 350.4, ALogP 1.17, HBA 7, HBD 2, PSA 101.39, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3n1)CC2
InChIKey: ANZIISNSHPKVRV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor, from human clones.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 395.46, ALogP 3.41, HBA 7, HBD 1, PSA 79.07, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ccc(O)cc2)cc1
InChIKey: ZRMIETZFPZGBEB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding to stromelysin (MMP-3) in place of acetohydroxamic acid.
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 195.22, ALogP 2.93, HBA 2, HBD 1, PSA 44.02, QED 0.76
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: RRQYZGNDYVEAIN-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of Steroid 5-alpha-reductase type I from rat ventral prostate (RVP)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 379.5, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): COc1c(Cl)cc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCc2cccc(O)c2)c1
InChIKey: UCGWHXBLOPGDOD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 483.37, ALogP 5.41, HBA 6, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): CC(CN1CCN(c2cccc(Cl)c2)CC1)Cn1nc2ccccn2c1=O
InChIKey: FGQBZZXQUXZMDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for the inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 385.9, ALogP 2.61, HBA 6, HBD 0, PSA 45.78, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1ccccc1NCc1c[nH]cn1
InChIKey: DJYTZDSAQZPKOG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 272.35, ALogP 2.5, HBA 3, HBD 2, PSA 61.02, QED 0.85
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(C)(C)Cc1ccc(OC)cc1
InChIKey: JFVYKRLTNMYYBN-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 321.42, ALogP 3.5, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(C)(C)Cc1cccc(OC)c1
InChIKey: FMHKOBTYGILIJW-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 321.42, ALogP 3.5, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(C)(C(C)C)C(C)C
InChIKey: XDIMDHJDEJQHDU-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 271.4, ALogP 3.54, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): O=C(O)c1cc(Br)cc(-c2ccccc2)c1O
InChIKey: HUQWWRUNBHYQLK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 293.12, ALogP 3.52, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): CCOC(=O)CCCCO/N=C(\c1ccc(C(=O)N2CCN(C(=O)C3CSC(c4cccnc4)N3)CC2)cc1)c1cccnc1
InChIKey: QXTWRRGVIKIQFB-GGFUHWEBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 630.77, ALogP 3.67, HBA 10, HBD 1, PSA 126.32, QED 0.14
Compound (SMILES): CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(C(=O)N2CCN(C(=O)C3CSC(c4cccnc4)N3)CC2)c1
InChIKey: XALVKWZKAICVSZ-GGFUHWEBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 630.77, ALogP 3.67, HBA 10, HBD 1, PSA 126.32, QED 0.14
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c(F)c1
InChIKey: MTOISCVLJDZFOJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type I of rat ventral prostate (RVP)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 441.59, ALogP 6.31, HBA 2, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): Cc1c(N)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
InChIKey: VRGOTOIEICJCCU-QGQQZZQASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 515.05, ALogP 2.4, HBA 5, HBD 4, PSA 124.76, QED 0.33
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccc3ccccc3c2)Oc2ccccc2-n2cccc21
InChIKey: ZLGFSOUXPISJIX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 396.45, ALogP 5.55, HBA 4, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): Cl.NC(CC[S+]([O-])CCC(=O)NCC(=O)O)C(=O)O
InChIKey: GXASIFYPGHJNIG-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07314
Assay: Compound tested for the inhibition of Gamma-glutamyltranspeptidase in rat kidney at pH 8.0 at 37 degree C (Competitive inhibition)
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 280.3, ALogP -1.87, HBA 5, HBD 4, PSA 152.78, QED 0.36
Compound (SMILES): CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C(COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c4C(COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c3CCC(=O)O
InChIKey: PDVIXLIAXMJOBZ-WNHXZLMMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in 5%DMSO
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 951.04, ALogP 9.14, HBA 12, HBD 4, PSA 237.16, QED 0.07
Compound (SMILES): CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(=O)O
InChIKey: KONCPTJGCDAFCV-QGQUFCMSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in 5%DMSO
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 894.93, ALogP 7.58, HBA 12, HBD 4, PSA 237.16, QED 0.07
Compound (SMILES): Cn1c2ccccc2c2nnc(N)c(-c3cccc(Br)c3)c21
InChIKey: VTUPIDUVNNDPHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A from rat liver mitochondria
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 353.22, ALogP 4.13, HBA 4, HBD 1, PSA 56.73, QED 0.56
Compound (SMILES): OC(CNCCCCCCNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)COc1cccc2ccccc12
InChIKey: BURGJUYFBCVNFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 594.72, ALogP 7.55, HBA 5, HBD 3, PSA 62.75, QED 0.1
Compound (SMILES): OC(CNCCCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)C1)COc1cccc2ccccc12
InChIKey: KBMBOHPENBGFSY-FZBFKCKLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 628.78, ALogP 6.78, HBA 7, HBD 2, PSA 72.42, QED 0.13
Compound (SMILES): N=C(N)NCC(=O)N[C@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: DDJMTKCVODXDPP-NYMHPOLGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 679.78, ALogP 0.14, HBA 6, HBD 9, PSA 223.19, QED 0.09
Compound (SMILES): CC(C)=CCOc1ccc(Cl)c2c1CCN(C)CC2
InChIKey: MBYSTKNEMJZSIK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against Alpha-2A adrenergic receptor, from human clones.
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 279.81, ALogP 3.72, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1I
InChIKey: MVJZVBCJARROQR-MQGJPIDWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 611.91, ALogP 3.12, HBA 4, HBD 3, PSA 98.74, QED 0.33
Compound (SMILES): Nc1nc(N)c2cc(NCc3cccc4c3CCCC4)ccc2n1
InChIKey: NRQMIDHBGFQNEV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 319.41, ALogP 3.29, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): COc1cc(OC)c(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: IGTKNTAMQRRYRV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): CO[C@@H]1C(=O)CC[C@](O)(C=O)[C@H]1[C@@]1(C)O[C@H]1CC=C(C)C
InChIKey: UKNNCBXEELDDCU-OTJKEOIZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibitory activity against purified recombinant human Methionine Aminopeptidase-2 (MetAP2)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.36, ALogP 1.42, HBA 5, HBD 1, PSA 76.13, QED 0.47
Compound (SMILES): CC(C)c1ccc(-c2c3nc4ccc(Br)cc4c-3n[nH]c2N)cc1
InChIKey: LNCAILDJIYKRKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A from rat liver mitochondria
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 381.28, ALogP 5.2, HBA 3, HBD 2, PSA 67.59, QED 0.5
Compound (SMILES): CC1CCN(CCC2CCCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: BDPXTGHWVMUJCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor (human cloned receptor) in CHO cells using [3H]5-HT as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 400.59, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: ZAAHWJMMDZYDIP-QPVJJDDUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for the inhibition of HIV protease
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 575.79, ALogP 4.17, HBA 5, HBD 4, PSA 101.9, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccncc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: HFEQKONSPKYSGC-CAXFYQCDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for the inhibition of HIV protease
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Sc2c(Cl)cccc2-n2cccc21
InChIKey: VCZPXCAFIGMLIM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.9, ALogP 5.76, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
InChIKey: YBJANOUTWRTBDK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): Cc1c(Sc2cc(Cl)cc(Cl)c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: JIUORDFAVCUCGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.25, ALogP 2.27, HBA 6, HBD 2, PSA 84.32, QED 0.6
Compound (SMILES): NC(CS)c1cccc(S(N)(=O)=O)c1
InChIKey: UJVPFWYQVMGSTF-UHFFFAOYSA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 232.33, ALogP 0.26, HBA 4, HBD 3, PSA 86.18, QED 0.65
Compound (SMILES): Nc1[nH]nc2c3cc(Br)ccc3nc-2c1-c1ccccc1
InChIKey: UQQXUCQIBKFHAY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A from rat liver mitochondria
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 339.2, ALogP 4.07, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): Cc1nc(C)c(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)s1
InChIKey: KRKQVGZXTNLQSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl tyrosine kinase
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 437.53, ALogP 2.65, HBA 7, HBD 3, PSA 106.25, QED 0.46
Compound (SMILES): CSc1ccccc1NCC1=NCCN1
InChIKey: YGIWTZGEYHABOR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C
InChIKey: SVCPLPDXRDYRPF-IQGROLDRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 767.97, ALogP 2.84, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): c1ccc(-c2ccno2)c(OCc2c[nH]cn2)c1
InChIKey: SZASDYKMOXPMCV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 241.25, ALogP 2.64, HBA 4, HBD 1, PSA 63.94, QED 0.76
Compound (SMILES): c1ccc(-c2ccno2)c(OCC2=NCCN2)c1
InChIKey: QUOSOWBVNOKBLO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 243.27, ALogP 1.72, HBA 5, HBD 1, PSA 59.65, QED 0.89
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)NC1=O
InChIKey: BJHHYFPDNPOTHE-FWBZFDCVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Ability to block the alpha5-beta1 integrin binding to fibronectin
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 980.09, ALogP -7.48, HBA 17, HBD 16, PSA 481.37, QED 0.03
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(CC(N)=O)C(=O)NCc1ccccc1
InChIKey: QEYWSMACTZFJQM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 378.43, ALogP -0.17, HBA 5, HBD 5, PSA 150.62, QED 0.22
Compound (SMILES): Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)C(O)C(=O)NO)cc1
InChIKey: HBFZTZFQAVERTR-OYKVQYDMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.47, ALogP 0.64, HBA 5, HBD 5, PSA 127.76, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C
InChIKey: ZVXCJOOKLVCHKW-KOMDZNNPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 794, ALogP 3.38, HBA 8, HBD 8, PSA 223.26, QED 0.09
Compound (SMILES): Oc1ccc2cccc(NCc3c[nH]cn3)c2c1
InChIKey: CPPOCROKOZZUJM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 239.28, ALogP 2.88, HBA 3, HBD 3, PSA 60.94, QED 0.66
Compound (SMILES): Oc1ccc2cccc(NCC3=NCCN3)c2c1
InChIKey: KJAQMQNRNCMXLV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 241.29, ALogP 1.96, HBA 4, HBD 3, PSA 56.65, QED 0.77
Compound (SMILES): c1ccc(N2CCCCC2)c(NCc2c[nH]cn2)c1
InChIKey: IIGMRZNQNZVRHU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 256.35, ALogP 3.01, HBA 3, HBD 2, PSA 43.95, QED 0.88
Compound (SMILES): CCCNC(=O)c1ccccc1NCc1c[nH]cn1
InChIKey: JFEAROLAZKGICP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 258.32, ALogP 2.16, HBA 3, HBD 3, PSA 69.81, QED 0.74
Compound (SMILES): CC1=C(C(COC(=O)c2ccc3ccccc3c2)OC(=O)c2ccc3ccccc3c2)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(COC(=O)c1ccc2ccccc2c1)OC(=O)c1ccc2ccccc2c1)=C3C
InChIKey: ZNXKCGZIOYJVOW-GJXKRQISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in 5%DMSO
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1247.37
Compound (SMILES): CC1=C(C(COC(=O)c2ccccc2)OC(=O)c2ccccc2)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)=C3C
InChIKey: DXVLEIZEYHDANR-YZVXDUIWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in 5%DMSO
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1047.13
Compound (SMILES): CC1=C(C(COC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)OC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(COC(=O)C12C[C@H]4C[C@@H](C1)C[C@@H](C2)C4)OC(=O)C12C[C@H]4C[C@@H](C1)C[C@@H](C2)C4)=C3C
InChIKey: OFOKPGSWWDMJGH-SIUJIFSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in 5%DMSO
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1279.63
Compound (SMILES): CS(=O)(=O)c1ccccc1NCc1c[nH]cn1
InChIKey: SIYVFOFBPDBXEI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 251.31, ALogP 1.43, HBA 4, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: MCTRZCCYVQDHLM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 253.33, ALogP 0.5, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): Cc1cccc([N+](=O)[O-])c1
InChIKey: QZYHIOPPLUPUJF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 137.14, ALogP 1.9, HBA 2, HBD 0, PSA 43.14, QED 0.44
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIKey: HXEYXRLBHNWGHQ-JLHYYAGUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): c1ccc(-c2ccccc2OCc2c[nH]cn2)cc1
InChIKey: MKCFTZDMTGUFFC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 250.3, ALogP 3.66, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): C[C@H]1CN(c2cccc(Cl)c2)CCN1CCCn1nc2ccccn2c1=O
InChIKey: ORJUEHXQOBCAKN-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for it's binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 385.9, ALogP 2.75, HBA 6, HBD 0, PSA 45.78, QED 0.68
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(C)C(=O)NCc1ccccc1
InChIKey: VLPFEOZNNBAFGH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.4, ALogP 0.98, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)Nc1ccccc1C(=O)NCc1ccccc1
InChIKey: JCBQQIGSXUEVIL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 383.45, ALogP 2.72, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21)C1CCCCC1
InChIKey: JCEGGURRCSYYCU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 385.46, ALogP 5.82, HBA 4, HBD 0, PSA 40.46, QED 0.53
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: RZMVXAUMXBNRMO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 317.34, ALogP 4.26, HBA 4, HBD 0, PSA 40.46, QED 0.66
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCCc1ccc(C(=O)O)cc1
InChIKey: CNTKCZYUAOGQFT-KEKNWZKVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.57, ALogP 2.33, HBA 5, HBD 5, PSA 144.83, QED 0.17
Compound (SMILES): COc1ccc(C2Oc3ccc(O)cc3C(=O)C2C)cc1
InChIKey: UYWYSBOOYRDGKD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional agonist activity in Chinese hamster ovary cells expressing human Estrogen Receptor alpha
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.31, ALogP 3.35, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): CC/C(=C(/CC)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIKey: VQOAQMIKPYNCMV-FMQUCBEESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of full length human PXR transfected in human HepG2 cells after 18 hrs by luciferase reporter assay relative to rifaximin
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 296.41, ALogP 5.43, HBA 2, HBD 0, PSA 18.46, QED 0.66
Compound (SMILES): CC(C)c1ccc(-c2c(N)nnc3c4ccccc4n(C)c23)cc1
InChIKey: QESKTGPWJKWNMI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A from rat liver mitochondria
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.41, ALogP 4.49, HBA 4, HBD 1, PSA 56.73, QED 0.59
Compound (SMILES): Cn1c2ccccc2c2nnc(N)c(-c3ccccc3)c21
InChIKey: VZYJHHJWTQZOTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A from rat liver mitochondria
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.33, ALogP 3.37, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](O)CC(=O)NC(CCSC)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C
InChIKey: YQMQMGGGCAAQDG-WCMJDDJTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 751.99, ALogP 2.35, HBA 9, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccc(N=[N+]=[N-])cc2)Oc2ccccc2-n2cccc21
InChIKey: FMPKONDQOQSCTG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 387.4, ALogP 5.34, HBA 5, HBD 0, PSA 92.46, QED 0.35
Compound (SMILES): O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)N4CCNCC4)s3)n[nH]c1-2)NN1CCOCC1
InChIKey: WYEKJPYMYWLHSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.58, ALogP 1.76, HBA 8, HBD 4, PSA 131.69, QED 0.33
Compound (SMILES): CN1C(=O)N2CCCCN=C2c2c1ncn2C
InChIKey: RSKJUOZKJYRXHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.27, ALogP 0.83, HBA 4, HBD 0, PSA 53.73, QED 0.67
Compound (SMILES): CN1C(=O)N2CCCN=C2c2c1ncn2C
InChIKey: HFXBSHMCMHGASQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 219.25, ALogP 0.44, HBA 4, HBD 0, PSA 53.73, QED 0.64
Compound (SMILES): Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2cccc(C(F)(F)F)c2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1
InChIKey: SXBDTHXGHALFNX-CHLMOITFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 598.06, ALogP 3.85, HBA 5, HBD 4, PSA 118.97, QED 0.36
Compound (SMILES): c1ccc(-c2cnco2)c(NCc2c[nH]cn2)c1
InChIKey: XHSSQAAKENOPTK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 240.27, ALogP 2.68, HBA 4, HBD 2, PSA 66.74, QED 0.74
Compound (SMILES): c1ccc(-c2cnco2)c(NCC2=NCCN2)c1
InChIKey: HKSACLQULUKEGB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): O=[N+]([O-])CCO
InChIKey: KIPMDPDAFINLIV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 91.07, ALogP -0.74, HBA 3, HBD 1, PSA 63.37, QED 0.36
Compound (SMILES): Brc1ccncc1
InChIKey: BSDGZUDFPKIYQG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 158, ALogP 1.84, HBA 1, HBD 0, PSA 12.89, QED 0.56
Compound (SMILES): Brc1ccccn1
InChIKey: IMRWILPUOVGIMU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 158, ALogP 1.84, HBA 1, HBD 0, PSA 12.89, QED 0.52
Compound (SMILES): CC(c1cccnc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1
InChIKey: CVYCFKHDQYEDGD-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 472.99, ALogP 4.43, HBA 4, HBD 2, PSA 96.36, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(CC(=O)OC(C)(C)C)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: GQXDRKLTUINFRX-WVHNYVPXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for the inhibition of HIV protease
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 636.83, ALogP 2.61, HBA 8, HBD 4, PSA 131.44, QED 0.28
Compound (SMILES): O=C(O)CCc1cc(CCCS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIKey: PMUJFGJBZSERNP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 423.53, ALogP 4.1, HBA 4, HBD 1, PSA 84.33, QED 0.53
Compound (SMILES): CCn1c(=O)n(C(=O)NC2CC3CCCC(C2)N3C)c2ccccc21
InChIKey: UEYRRMVOMQCUML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P97288
Assay: Tested for ability to stimulate production of cAMP mediated by 5-hydroxytryptamine 4 receptor in mouse Coliculi neurons
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 342.44, ALogP 2.4, HBA 5, HBD 1, PSA 59.27, QED 0.91
Compound (SMILES): Cc1ccc(O)c(C)c1C(=O)N[C@@H](Cc1cccc(C(F)(F)F)c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
InChIKey: AWGKVKVRHIMHQI-CIEVZJJWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 598.06, ALogP 3.85, HBA 5, HBD 4, PSA 118.97, QED 0.36
Compound (SMILES): CC(=O)OCC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: KUFKJGCEDSNQSX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 331.37, ALogP 4.3, HBA 4, HBD 0, PSA 40.46, QED 0.67
Compound (SMILES): ClC(Cl)=C(Cl)Cl
InChIKey: CYTYCFOTNPOANT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 165.83, ALogP 3.07, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): CC(=O)C1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: SPAPKFUJIGQDCD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 301.35, ALogP 4.33, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: ZNCSVOJXHWNLGG-VGNPQVDOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 735.92, ALogP 2.58, HBA 8, HBD 8, PSA 206.19, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C
InChIKey: GZHNFIRTIORJKC-CLVZOXNHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 809.96, ALogP 2.2, HBA 9, HBD 9, PSA 260.56, QED 0.08
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C
InChIKey: RXKVIPFWMWIWMP-CQCRDEEPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 737.9, ALogP 1.96, HBA 8, HBD 8, PSA 223.26, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOP(=O)([O-])O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: HSNUXANXVHLGQT-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: In vitro inhibition of carnitine palmitoyltransferase I with respect to palmitoyl CoA in rat
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 437.56, ALogP 4.74, HBA 5, HBD 1, PSA 95.89, QED 0.17
Compound (SMILES): CC(=O)OP(=O)(OC(C)=O)Oc1ccc(CC(N)C(=O)CC(=O)CCCCCCNC(CC(=O)NCCCc2cccc3ccccc23)C(=O)O)cc1
InChIKey: WHNDKGHJSGTRIX-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 753.79, ALogP 4.98, HBA 12, HBD 4, PSA 217.49, QED 0.05
Compound (SMILES): CN1C2CCC1C(c1nc(-c3ccccc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: MLEBXCGNNIYOSJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter was determined using DA[3H]WIN-35428 as radioligand
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)C(CCc2ccccc2)C(=O)NO)cc1
InChIKey: MGDXGNWHMISTJT-GEVKEYJPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.63, ALogP 3.53, HBA 4, HBD 4, PSA 107.53, QED 0.16
Compound (SMILES): Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)C(Cc2ccccc2)C(=O)NO)cc1
InChIKey: NEDBMCYJGQZOFM-AMVUTOCUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 487.6, ALogP 3.14, HBA 4, HBD 4, PSA 107.53, QED 0.18