lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: GTBFEJIEYNPFMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 314.41, ALogP 2.76, HBA 4, HBD 0, PSA 32.26, QED 0.77
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: WRSUPAJSUHYUKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 332.45, ALogP 2.92, HBA 5, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: FGFQEEFTBWHCLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 316.38, ALogP 2.21, HBA 5, HBD 0, PSA 41.49, QED 0.76
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: NSMCYUMPIGJKHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 313.42, ALogP 3.37, HBA 3, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: IESJRUUOIHDONG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 331.46, ALogP 3.53, HBA 4, HBD 0, PSA 19.37, QED 0.6
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: BPDDCCYSOYRMEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 315.39, ALogP 2.81, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: REXRIHWOPDXJCK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in baculovirus system using M-2420 as substrate preincubated for 1 hr before substrate addition measured after 15 mins by spectrofluorometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.55, ALogP 4.63, HBA 5, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccccc1
InChIKey: TVPSJQIEGFPHDV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 5-FAM-Bid peptide binding to MCL-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 576.66, ALogP 5.17, HBA 8, HBD 3, PSA 147.51, QED 0.1
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O
InChIKey: BMKINZUHKYLSKI-DQEYMECFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 435.52, ALogP 2.97, HBA 6, HBD 6, PSA 113.85, QED 0.15
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1
InChIKey: UJEAABFSXKCSGI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD-1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.26, ALogP 2.36, HBA 9, HBD 1, PSA 119.4, QED 0.58
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)no2)n1
InChIKey: ZMSGLYQOQFYEBI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD-1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 433.83, ALogP 1.78, HBA 9, HBD 1, PSA 113.41, QED 0.64
Compound (SMILES): O=C(O)/C=C/C(=O)N(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1
InChIKey: FOJNYQXAAPCEPX-CCEZHUSRSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 491.54, ALogP 4.32, HBA 6, HBD 4, PSA 128.2, QED 0.13
Compound (SMILES): COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: MLDQTQOMWDNTNN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.37, ALogP 4.74, HBA 4, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH][nH]1
InChIKey: HTSQRRQNKJNSLH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.09, ALogP 2.59, HBA 2, HBD 2, PSA 57.88, QED 0.89
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: HVQPVIBEPUHUPH-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 651.08, ALogP 5.55, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: CTEITUDGLRIHMG-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 651.08, ALogP 5.55, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1O
InChIKey: RNDFIDUOVAGOQF-DCIPZJNNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 3.7, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(O)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: QTVDULQPUXPKEL-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate assessed as residual enzyme activity after 2 to 10 mins by LC-MS/MS analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 575.55, ALogP 5.11, HBA 8, HBD 1, PSA 110.44, QED 0.27
Compound (SMILES): FCCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: JJMQPXXODDTMDK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 180 mins by solid scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 353.48, ALogP 5.39, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
InChIKey: LRBQTFPUUPFJQW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 311.39, ALogP 2.15, HBA 5, HBD 2, PSA 66.07, QED 0.76
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DTVXBNDIMDRBBV-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.47, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(=O)N(O)C(=O)[C@H]2C(C)C)cc1
InChIKey: FTRCUXMVUJZMHT-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.37, ALogP 0.47, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JVBFGGAYMSJQBZ-GOSISDBHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.45, ALogP 2.13, HBA 5, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: RQCBSNJRFVZHOS-GOSISDBHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 404.44, ALogP 2.25, HBA 6, HBD 1, PSA 104.22, QED 0.61
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Selectivity interaction (Enzyme panel (Invitrogen)) EUB0000730a MAPKAPK2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]ccc2c1
InChIKey: FOIUQQUDMFDDDC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000727a DRD5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.2, HBA 4, HBD 3, PSA 100.01, QED 0.5
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CC[C@@H](O)C3)c2c1
InChIKey: LPMLXYRXWMPONQ-GFCCVEGCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Displacement of [3H]cAMP from PDE3A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 2.3, HBA 5, HBD 2, PSA 74.27, QED 0.77
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
InChIKey: UBGXXNXAPLUDQK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Displacement of [3H]cAMP from PDE3A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 2.57, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOC(C)C3)c2c1
InChIKey: GRYOJSUKVCMOQH-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Displacement of [3H]cAMP from PDE3A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): COCCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DTVXBNDIMDRBBV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.47, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: IPHACPSYWWYGQN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Displacement of [3H]cAMP from PDE3A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): Cc1cc(O)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: RTMNFVPPLIVCTL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Displacement of [3H]cAMP from PDE3A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 2.66, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): COCCOc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: LTIBUVNAKXWUAU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Displacement of [3H]cAMP from PDE3A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 2.98, HBA 6, HBD 1, PSA 72.5, QED 0.66
Compound (SMILES): Cc1cc(OC(C)C)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: BXLXWGMNQZCEKI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Displacement of [3H]cAMP from PDE3A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 3.74, HBA 5, HBD 1, PSA 63.27, QED 0.76
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2ncccc12)N1CCN(c2ccncc2)CC1
InChIKey: KZEVRYRKBGRMEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.51, ALogP 1.65, HBA 6, HBD 1, PSA 95.5, QED 0.65
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: TZOLUHQWLXJGBH-XMSQKQJNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human A549 cells after 2 hrs by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 488.53, ALogP 3.14, HBA 9, HBD 2, PSA 131.92, QED 0.3
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccc(F)cc1
InChIKey: PLZWVXKEQYGKTJ-AUSIDOKSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human A549 cells after 2 hrs by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.55, ALogP 3.53, HBA 9, HBD 2, PSA 131.92, QED 0.38
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1
InChIKey: WAJYOJVNNBMVIM-AUSIDOKSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human A549 cells after 2 hrs by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.56, ALogP 3.39, HBA 9, HBD 2, PSA 131.92, QED 0.4
Compound (SMILES): COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC
InChIKey: TWYCZJMOEMMCGC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation by cell based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.5, ALogP 4.4, HBA 8, HBD 1, PSA 100.39, QED 0.43
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: CWFNNQMBLVACQD-QHCPKHFHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 2.65, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: RMPYEISUTHEMLW-NDEPHWFRSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 3.11, HBA 5, HBD 2, PSA 65.04, QED 0.69
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): CC(C)OC(=O)/C=C/c1ccc(O)cc1
InChIKey: WVDDMJTWFGHTGZ-VMPITWQZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 206.24, ALogP 2.36, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCCc1cccc(O)c1
InChIKey: STRRKZLLUNQMGW-CSKARUKUSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 Trp220Tyr mutant expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ linked geraniol oxidation by fluorescence analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 328.36, ALogP 3.3, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2ccc(F)cc2)CC1
InChIKey: ZTBBOIYRZHAFIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor by liquid scintillation counting
Measurement: Ki = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 361.89, ALogP 4.79, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5HT2C receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): Fc1ccc(SCCCN2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: CXHLKGHIDPMPHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5HT2C receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.93, ALogP 5.84, HBA 2, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): Fc1ccc(OCCCN2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: OPXIAQIQFMLKDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5HT2C receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.86, ALogP 5.13, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): [O-][S+](CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: YUXGGLCIOFCGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5HT2C receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.93, ALogP 4.86, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: ARWONURFSGKTJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 346.88, ALogP 4.62, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: QEVFANOTWOZMFN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 364.92, ALogP 4.78, HBA 3, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: TYJIKVPYZAVEMZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 348.85, ALogP 4.07, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: GUOQPFNLBAXWIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 314.4, ALogP 3.42, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Clc1ccc(N2CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: DFNAAFSXZVGDBJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 330.86, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: XHIUHIDIRNZTAW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor by liquid scintillation counting
Measurement: Ki = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: GTBFEJIEYNPFMI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 314.41, ALogP 2.76, HBA 4, HBD 0, PSA 32.26, QED 0.77
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: WRSUPAJSUHYUKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5HT2C receptor by liquid scintillation counting
Measurement: Ki = 8829 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.45, ALogP 2.92, HBA 5, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: FGFQEEFTBWHCLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5HT2C receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.38, ALogP 2.21, HBA 5, HBD 0, PSA 41.49, QED 0.76
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: NSMCYUMPIGJKHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 313.42, ALogP 3.37, HBA 3, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: IESJRUUOIHDONG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5HT2C receptor by liquid scintillation counting
Measurement: Ki = 8097 nM (pChEMBL 5.090000152587891)
Descriptors: MW 331.46, ALogP 3.53, HBA 4, HBD 0, PSA 19.37, QED 0.6
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: BPDDCCYSOYRMEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5HT2C receptor by liquid scintillation counting
Measurement: Ki = 8277 nM (pChEMBL 5.079999923706055)
Descriptors: MW 315.39, ALogP 2.81, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O
InChIKey: BMKINZUHKYLSKI-DQEYMECFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 2.97, HBA 6, HBD 6, PSA 113.85, QED 0.15
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1
InChIKey: UJEAABFSXKCSGI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD-1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.26, ALogP 2.36, HBA 9, HBD 1, PSA 119.4, QED 0.58
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)no2)n1
InChIKey: ZMSGLYQOQFYEBI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD-1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 433.83, ALogP 1.78, HBA 9, HBD 1, PSA 113.41, QED 0.64
Compound (SMILES): O=C(O)/C=C/C(=O)N(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1
InChIKey: FOJNYQXAAPCEPX-CCEZHUSRSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 491.54, ALogP 4.32, HBA 6, HBD 4, PSA 128.2, QED 0.13
Compound (SMILES): COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: MLDQTQOMWDNTNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.37, ALogP 4.74, HBA 4, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH][nH]1
InChIKey: HTSQRRQNKJNSLH-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 259.09, ALogP 2.59, HBA 2, HBD 2, PSA 57.88, QED 0.89
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: HVQPVIBEPUHUPH-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Receptor occupancy of CXCR3 in human whole blood assessed as inhibition of ITAC binding by fluorescence quenching based FACS analysis
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 651.08, ALogP 5.55, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1O
InChIKey: RNDFIDUOVAGOQF-DCIPZJNNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.32, ALogP 3.7, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(O)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: QTVDULQPUXPKEL-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as residual enzyme activity after 2 to 10 mins by LC-MS/MS analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 575.55, ALogP 5.11, HBA 8, HBD 1, PSA 110.44, QED 0.27
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
InChIKey: LRBQTFPUUPFJQW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 311.39, ALogP 2.15, HBA 5, HBD 2, PSA 66.07, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(=O)N(O)C(=O)[C@H]2C(C)C)cc1
InChIKey: FTRCUXMVUJZMHT-CYBMUJFWSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 342.37, ALogP 0.47, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JVBFGGAYMSJQBZ-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 388.45, ALogP 2.13, HBA 5, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: RQCBSNJRFVZHOS-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 404.44, ALogP 2.25, HBA 6, HBD 1, PSA 104.22, QED 0.61
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Selectivity interaction (MMPs panel (FRET assay)) EUB0000730a MMP1
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CC[C@@H](O)C3)c2c1
InChIKey: LPMLXYRXWMPONQ-GFCCVEGCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [3H]cAMP from PDE4B2 by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 2.3, HBA 5, HBD 2, PSA 74.27, QED 0.77
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
InChIKey: UBGXXNXAPLUDQK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [3H]cAMP from PDE4B2 by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 2.57, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOC(C)C3)c2c1
InChIKey: GRYOJSUKVCMOQH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [3H]cAMP from PDE4B2 by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): COCCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DTVXBNDIMDRBBV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Radiometric Calcium Assay: The inhibition of TRPA1 receptor activation was measured as inhibition of allylisothiocyanate (AITC) induced cellular uptake of radioactive calcium. Test compounds were dissolved in DMSO to prepare 10 mM stock solution and then diluted using plain medium with 0.1% BSA and 1.8 mM CaCl2 to get desired concentration. Final concentration of DMSO in the reaction was 0.5% (v/v). Human TRPA1 expressing CHO cells were grown in F-12 DMEM medium with 10% FBS, 1% penicillin-streptomycin solution, and 400 ug/ml of G-418. Cells were seeded 24 h prior to the assay in 96 well plates so as to get 50,000 cells per well on the day of experiment. Cells were treated with test compounds for 10 min followed by addition of AITC at a final concentration of 30 micromolar and 5 uCi/ml 45Ca+2 for 3 min at 25° C. Cells were washed and lysed using buffer containing 1% Triton X-100, 0.1% deoxycholate and 0.1% SDS. Radioactivity in the lysate was measured in Packard Top count.
Measurement: IC50 = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 380.47, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: IPHACPSYWWYGQN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [3H]cAMP from PDE4B2 by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): Cc1cc(O)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: RTMNFVPPLIVCTL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [3H]cAMP from PDE4B2 by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 2.66, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): COCCOc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: LTIBUVNAKXWUAU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [3H]cAMP from PDE4B2 by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 2.98, HBA 6, HBD 1, PSA 72.5, QED 0.66
Compound (SMILES): Cc1cc(OC(C)C)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: BXLXWGMNQZCEKI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [3H]cAMP from PDE4B2 by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 3.74, HBA 5, HBD 1, PSA 63.27, QED 0.76
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2ncccc12)N1CCN(c2ccncc2)CC1
InChIKey: KZEVRYRKBGRMEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 425.51, ALogP 1.65, HBA 6, HBD 1, PSA 95.5, QED 0.65
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: TZOLUHQWLXJGBH-XMSQKQJNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488.53, ALogP 3.14, HBA 9, HBD 2, PSA 131.92, QED 0.3
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccc(F)cc1
InChIKey: PLZWVXKEQYGKTJ-AUSIDOKSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.55, ALogP 3.53, HBA 9, HBD 2, PSA 131.92, QED 0.38
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1
InChIKey: WAJYOJVNNBMVIM-AUSIDOKSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 484.56, ALogP 3.39, HBA 9, HBD 2, PSA 131.92, QED 0.4
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: CWFNNQMBLVACQD-QHCPKHFHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 2.65, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CC(C)OC(=O)/C=C/c1ccc(O)cc1
InChIKey: WVDDMJTWFGHTGZ-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 206.24, ALogP 2.36, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCCc1cccc(O)c1
InChIKey: STRRKZLLUNQMGW-CSKARUKUSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 Val301Leu mutant expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ linked geraniol oxidation by fluorescence analysis
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 328.36, ALogP 3.3, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2ccc(F)cc2)CC1
InChIKey: ZTBBOIYRZHAFIN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.89, ALogP 4.79, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-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 by liquid scintillation counting
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): Fc1ccc(OCCCN2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: OPXIAQIQFMLKDK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 347.86, ALogP 5.13, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: ARWONURFSGKTJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 346.88, ALogP 4.62, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: QEVFANOTWOZMFN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay
Measurement: Ki = 2808 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.92, ALogP 4.78, HBA 3, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: TYJIKVPYZAVEMZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay
Measurement: Ki = 2684 nM (pChEMBL 5.570000171661377)
Descriptors: MW 348.85, ALogP 4.07, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: GUOQPFNLBAXWIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 314.4, ALogP 3.42, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Clc1ccc(N2CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: DFNAAFSXZVGDBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 330.86, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: XHIUHIDIRNZTAW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: GTBFEJIEYNPFMI-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay
Measurement: Ki = 3812 nM (pChEMBL 5.420000076293945)
Descriptors: MW 314.41, ALogP 2.76, HBA 4, HBD 0, PSA 32.26, QED 0.77
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: WRSUPAJSUHYUKP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.45, ALogP 2.92, HBA 5, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: FGFQEEFTBWHCLW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 316.38, ALogP 2.21, HBA 5, HBD 0, PSA 41.49, QED 0.76
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: NSMCYUMPIGJKHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 313.42, ALogP 3.37, HBA 3, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: IESJRUUOIHDONG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 331.46, ALogP 3.53, HBA 4, HBD 0, PSA 19.37, QED 0.6
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: BPDDCCYSOYRMEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 315.39, ALogP 2.81, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O
InChIKey: BMKINZUHKYLSKI-DQEYMECFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 receptor in guinea pig trachea assessed as fast onset of inhibition of electrically stimulated contraction
Measurement: EC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 435.52, ALogP 2.97, HBA 6, HBD 6, PSA 113.85, QED 0.15
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)no2)n1
InChIKey: ZMSGLYQOQFYEBI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD-5
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 433.83, ALogP 1.78, HBA 9, HBD 1, PSA 113.41, QED 0.64
Compound (SMILES): O=C(O)/C=C/C(=O)N(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1
InChIKey: FOJNYQXAAPCEPX-CCEZHUSRSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of KDM7B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.54, ALogP 4.32, HBA 6, HBD 4, PSA 128.2, QED 0.13
Compound (SMILES): COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: MLDQTQOMWDNTNN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.37, ALogP 4.74, HBA 4, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: HVQPVIBEPUHUPH-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Receptor occupancy of CXCR3 in mouse whole blood assessed as inhibition of ITAC binding by fluorescence quenching based FACS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 651.08, ALogP 5.55, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1O
InChIKey: RNDFIDUOVAGOQF-DCIPZJNNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.32, ALogP 3.7, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(O)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: QTVDULQPUXPKEL-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by 10-fold dilution and substrate addition by LC-MS/MS analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 575.55, ALogP 5.11, HBA 8, HBD 1, PSA 110.44, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(=O)N(O)C(=O)[C@H]2C(C)C)cc1
InChIKey: FTRCUXMVUJZMHT-CYBMUJFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.37, ALogP 0.47, HBA 6, HBD 1, PSA 104.22, QED 0.63