lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: JWSLMTTWXZQFFR-UHFFFAOYSA-N
Target: Cyclic AMP-responsive element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16220
Assay: Effect on transcriptional activity of CREB transfected in forskolin-stimulated human Hep G2 cells after 4 hrs by luciferase reporter gene assay
Measurement: AC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.32, ALogP 3.66, HBA 5, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): CC(=O)Oc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: RDHQCRSDWNIXDH-UHFFFAOYSA-N
Target: Cyclic AMP-responsive element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16220
Assay: Effect on transcriptional activity of CREB transfected in forskolin-stimulated human Hep G2 cells after 4 hrs by luciferase reporter gene assay
Measurement: AC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 312.28, ALogP 2.8, HBA 6, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(OCc3ccccc3)c(O)c12
InChIKey: MSFGOVWVLYXCLD-UHFFFAOYSA-N
Target: Cyclic AMP-responsive element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16220
Assay: Effect on transcriptional activity of CREB transfected in forskolin-stimulated human Hep G2 cells after 4 hrs by luciferase reporter gene assay
Measurement: AC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 360.37, ALogP 4.45, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccccc1
InChIKey: AZHMGLXVLSUTGY-LCYFTJDESA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 328.17, ALogP 3.67, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): COc1cc2cc(C3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC
InChIKey: NNBUDCTZXKSTRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.53, ALogP 5.35, HBA 3, HBD 0, PSA 18.46, QED 0.56
Compound (SMILES): COCC[N+]1(C)CCCC(C(=O)c2cc3cc(OC)c(OC)cc3s2)CC1
InChIKey: AUIUWDZZXQWWOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.54, ALogP 3.99, HBA 5, HBD 0, PSA 44.76, QED 0.53
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)c4ccc(Cl)cc4)cc3)c2)cc1.[Br-].[Br-]
InChIKey: VSJSXOQZRLDHDL-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 541.53, ALogP 7.2, HBA 2, HBD 0, PSA 14.24, QED 0.19
Compound (SMILES): COc1cc2cc(C(=O)C3CCC[N+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC
InChIKey: MWKUYSVHHMBCJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.61, ALogP 4.69, HBA 6, HBD 0, PSA 61.83, QED 0.36
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
InChIKey: YBVNFKZSMZGRAD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CCOc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: CNLCKXJELXPRHU-UHFFFAOYSA-N
Target: Cyclic AMP-responsive element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16220
Assay: Effect on transcriptional activity of CREB transfected in forskolin-stimulated human Hep G2 cells after 4 hrs by luciferase reporter gene assay
Measurement: AC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 298.29, ALogP 3.27, HBA 5, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COCCCO[N+](=O)[O-])O2
InChIKey: LOHAEPVVOCUEHQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.39, ALogP 3.02, HBA 6, HBD 1, PSA 91.06, QED 0.47
Compound (SMILES): CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIKey: YIHWPQQGVKFHTC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P binding to Tachykinin receptor 1 in Chinese hamster ovary cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 364.45, ALogP 3.58, HBA 3, HBD 2, PSA 71.19, QED 0.66
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BYYQYXVAWXAYQC-LJQANCHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P binding to Tachykinin receptor 1 in Chinese hamster ovary cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 472.39, ALogP 5, HBA 3, HBD 2, PSA 71.19, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)/C(=C/C(=O)c1ccccc1)C(=O)N2
InChIKey: PLAVBMBFVMUSER-UVTDQMKNSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 263.3, ALogP 3.21, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C(Cl)c1c2c(nc3c(Cl)cc(Cl)cc13)-c1ccc(Cl)cc1CC2
InChIKey: LYAGUGKCVRSJDI-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.09, ALogP 6.34, HBA 2, HBD 0, PSA 29.96, QED 0.45
Compound (SMILES): N#C/C(=C1\OC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1
InChIKey: MMECWWPRMHQXME-CCEZHUSRSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.17, ALogP 4.41, HBA 4, HBD 0, PSA 70.4, QED 0.59
Compound (SMILES): C=[N+]1N=C(CCC2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: QPMZSAYBBBHOOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 332.47, ALogP 4.44, HBA 2, HBD 0, PSA 18.61, QED 0.74
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2ccc(C[n+]3ccc(N(C)c4ccccc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: QISBXJWVELWYSA-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 472.64, ALogP 5.89, HBA 2, HBD 0, PSA 14.24, QED 0.26
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccccc5)cc4)c3)c2)cc1.[Br-].[Br-]
InChIKey: NOXDPLVCKHQSFW-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 548.73, ALogP 7.56, HBA 2, HBD 0, PSA 14.24, QED 0.17
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)c3)c2)cc1.[Br-].[Br-]
InChIKey: ZFCCRPWNWOHZEN-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 617.62, ALogP 8.87, HBA 2, HBD 0, PSA 14.24, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2cccc(Cl)c2)cc1
InChIKey: ZWJPJPAYMWXEOB-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 411.87, ALogP 4.73, HBA 7, HBD 0, PSA 86.74, QED 0.2
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1cccc(Cl)c1
InChIKey: PFPSZGPAQFBVHZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P binding to Tachykinin receptor 1 in Chinese hamster ovary cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.91, ALogP 4.71, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): Clc1ccc(Cl)c(SCCCN2CCNCC2)c1
InChIKey: YCJUISCEMNHDHX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 305.27, ALogP 3.38, HBA 3, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc2ccccc2n1
InChIKey: IOFUTXAOWYNJFY-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 186.21, ALogP 2.19, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(N(CCO)CCO)o2)cc1
InChIKey: UHOZTHVSIUDLAQ-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.3, ALogP 0.54, HBA 7, HBD 2, PSA 91.85, QED 0.76
Compound (SMILES): O=C(O)c1nc(-c2cccc(OCc3ccccc3)c2)nc(O)c1O
InChIKey: IHENRRNKCCTTGR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mg2+ is determined
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.32, ALogP 2.83, HBA 6, HBD 3, PSA 112.77, QED 0.66
Compound (SMILES): O=C(O)c1nc(-c2cccc(O)c2)nc(O)c1O
InChIKey: IUNIIGJVJCSRMN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mg2+ is determined
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 248.19, ALogP 0.96, HBA 6, HBD 4, PSA 123.77, QED 0.62
Compound (SMILES): CC(O)c1cn2c3c(cccc13)C(=O)NCC2
InChIKey: ORGASAWJOVWBIJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 230.27, ALogP 1.44, HBA 3, HBD 2, PSA 54.26, QED 0.78
Compound (SMILES): CC(=O)c1cn2c3c(cccc13)C(=O)NCC2
InChIKey: GHEPVJKPFAWXBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 228.25, ALogP 1.59, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccc(Cl)cc2)cc1
InChIKey: SMEFRLJXQJPNFN-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 411.87, ALogP 4.73, HBA 7, HBD 0, PSA 86.74, QED 0.2
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccccc2F)cc1
InChIKey: CFKXCKYJXCFJFA-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.52, ALogP 5.88, HBA 7, HBD 0, PSA 86.74, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)/C=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ZMCSHOACCJRLSY-ZROIWOOFSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 342.19, ALogP 3.98, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CN1C(=O)/C(=C\C(=O)c2ccccc2)c2ccccc21
InChIKey: RGYJQCJFVQQMEX-KAMYIIQDSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 263.3, ALogP 2.93, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): COc1ccc2nc(N)ccc2c1
InChIKey: IADRCPCBGGCJKR-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 241000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 174.2, ALogP 1.83, HBA 3, HBD 1, PSA 48.14, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c1c(C)c3cnccc3c(C)c1n2CCCN
InChIKey: FFGIBLYMAQEJFJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.44, ALogP 4.32, HBA 4, HBD 1, PSA 53.07, QED 0.61
Compound (SMILES): CC1(C)COC(c2ccc3nc(N)ccc3c2)OC1
InChIKey: YTTUGTKDPVBCDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TEC (SINGLE PROTEIN), Mus musculus
UniProt: Q8CFK4
Assay: Displacement of PRP-1 peptide from mouse Tec kinase SH3 domain by fluorescence polarization
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 258.32, ALogP 2.89, HBA 4, HBD 1, PSA 57.37, QED 0.85
Compound (SMILES): CC(=O)c1cn2c(n1)N(c1cc(Cl)cc(Cl)c1)C(=O)C2(C)Cc1ccc(Br)cc1
InChIKey: DJQGGYSADGHGCM-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 493.19, ALogP 5.79, HBA 4, HBD 0, PSA 55.2, QED 0.43
Compound (SMILES): N/C(S)=N/C1(c2ccccc2)OC(=O)c2ccccc21
InChIKey: OVFIZYSJFVVZDI-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 284.34, ALogP 2.3, HBA 3, HBD 2, PSA 64.68, QED 0.38
Compound (SMILES): COc1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: HHDURAOHKSUNTC-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 481.18, ALogP 5.6, HBA 4, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): CCCN(CCOC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Cl.O=C(O)C(F)(F)F
InChIKey: VLDSMHDSPFALKE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 430.98, ALogP 5.12, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): NN/N=C/c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
InChIKey: CEJSYKOBYDLPDK-LSHDLFTRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 337.36, ALogP 1.99, HBA 5, HBD 3, PSA 84.44, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: APKCLOROFKYTEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 389.52, ALogP 2.1, HBA 5, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: JIZCSAVNRLQTOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 403.55, ALogP 2.49, HBA 5, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2
InChIKey: KEMUZIQRFFNLAM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 460.51, ALogP 2.93, HBA 8, HBD 1, PSA 125.8, QED 0.58
Compound (SMILES): CCOC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: JXOMCDVAPASMML-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 229.62, ALogP 2.42, HBA 4, HBD 0, PSA 69.44, QED 0.45
Compound (SMILES): CC(=O)c1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: SVCPLCNUNAMBAM-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.19, ALogP 5.79, HBA 4, HBD 0, PSA 55.2, QED 0.43
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(O)CC3)n21
InChIKey: AVUBMOWMBYBZOK-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 614.35, ALogP 4.73, HBA 6, HBD 1, PSA 95.74, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: CUYJTAUCYGHYLW-KPKJPENVSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 265.31, ALogP 3.54, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCO)n21
InChIKey: RGCAVHSBAFLEJX-OAQYLSRUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 559.27, ALogP 4.35, HBA 6, HBD 1, PSA 92.5, QED 0.49
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nccn21
InChIKey: TZLWATKWJLUXTA-LJQANCHMSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 451.15, ALogP 5.59, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): O=[N+]([O-])OCCCc1ccc(O)cc1
InChIKey: SUAOVYIUYRHEBD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 197.19, ALogP 1.53, HBA 4, HBD 1, PSA 72.6, QED 0.44
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(Br)cn21
InChIKey: LXBNAFUQTGPRDK-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 530.05, ALogP 6.35, HBA 3, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): CC(=O)OCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: CWQGLTCXNRXUQD-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 615.33, ALogP 5.32, HBA 7, HBD 0, PSA 98.57, QED 0.25
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCN)n21
InChIKey: APECBVUSSLUJRS-JOCHJYFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 572.31, ALogP 4.71, HBA 6, HBD 1, PSA 98.29, QED 0.44
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3ccccc3)CC2)NC#N)c1
InChIKey: LQMUTDKAHHPMJA-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 585.71, ALogP 4.2, HBA 9, HBD 4, PSA 143.6, QED 0.06
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3ccccc3[N+](=O)[O-])CC2)NC#N)c1
InChIKey: XDPJLISZGCMWEJ-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 630.71, ALogP 4.11, HBA 11, HBD 4, PSA 186.74, QED 0.03
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3ccccc3C)CC2)NC#N)c1
InChIKey: QGWPVUFSBVSZIQ-CCFHIKDMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 599.74, ALogP 4.51, HBA 9, HBD 4, PSA 143.6, QED 0.06
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3ccccc3C(F)(F)F)CC2)NC#N)c1
InChIKey: DKTNBYRKNCTDGA-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 653.71, ALogP 5.22, HBA 9, HBD 4, PSA 143.6, QED 0.05
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3ccccc3C#N)CC2)NC#N)c1
InChIKey: KUPPGUMQBGVXQH-CCFHIKDMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 610.72, ALogP 4.08, HBA 10, HBD 4, PSA 167.39, QED 0.06
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCCCC3)n21
InChIKey: VTZOJHBFLMFAIP-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 598.35, ALogP 5.76, HBA 5, HBD 0, PSA 75.51, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(N)=O)C(O)CC(C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
InChIKey: RCYPYNCVBNOPCN-KEPGZVRRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity towards Beta-secretase determined using continuum electrostatics solvation
Measurement: Ki = 22423 nM (pChEMBL 4.650000095367432)
Descriptors: MW 563.7, ALogP 1.1, HBA 7, HBD 6, PSA 188.95, QED 0.18
Compound (SMILES): O=C1NCCn2c(-c3ccccc3)cc3cccc1c32
InChIKey: PEVSPCKJWXKQHX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 262.31, ALogP 3.05, HBA 2, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): O=C1NCCn2c(-c3ccc(Cl)cc3)cc3cccc1c32
InChIKey: FXLDELDJSTWDOH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.76, ALogP 3.71, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ncccc1c2=O
InChIKey: AKHMUNBSKUODAD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Indoleamine-2,3-Dioxygenase 1 Inhibitory Activity: Experimental method: IDO-1 can oxidatively cleave the indole ring of tryptophan to form N-formylkynurenine. Referring to the method in the literature (Eddy W. Yue, et al. J. Med. Chem. 2009, 52, 7364-7367), 20 nM IDO-1, 2 mM D-tryptophan, 20 mM ascorbic acid, 3.5M methyl blue and 0.2 mg/mL antioxidant enzyme were sequentially added to 50 mM potassium phosphate buffer at room temperature. Due to the formation of N-formylkynurenine, the reaction rate was recorded by the increasing absorbance of the solution at 321 nm. IC50 values were calculated using Prism GraphPad software.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 267.22, ALogP 1.46, HBA 5, HBD 0, PSA 64.85, QED 0.48
Compound (SMILES): C[C@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nccn21
InChIKey: TZLWATKWJLUXTA-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 451.15, ALogP 5.59, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): CCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OCCC
InChIKey: GSOPTOPTGMYIOB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: increase in Vinblastine intracellular accumulation in KB/MDR cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.43, ALogP 5.05, HBA 5, HBD 0, PSA 57.9, QED 0.56
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: BUVKGFNBMCHZJN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.75, ALogP 2.46, HBA 3, HBD 1, PSA 63.24, QED 0.95
Compound (SMILES): Oc1cccc(-c2ncc(O)c(O)n2)c1
InChIKey: WQYMFEMSXQZGQZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mg2+ is determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.19, ALogP 1.26, HBA 5, HBD 3, PSA 86.47, QED 0.65
Compound (SMILES): COc1cc2cc(C(=O)C3CCC[N+](C)(CC4CCCCO4)CC3)sc2cc1OC
InChIKey: ABNOJWGKGYSFSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.61, ALogP 4.92, HBA 5, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1
InChIKey: VEBHCDGTGOUFGQ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 428.62, ALogP 4.34, HBA 2, HBD 0, PSA 14.24, QED 0.54
Compound (SMILES): Cn1c(-c2cccc(O)c2)nc(C(=O)O)c(O)c1=O
InChIKey: DTNSUVZNLPPFGV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mg2+ is determined
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 262.22, ALogP 0.56, HBA 6, HBD 3, PSA 112.65, QED 0.73
Compound (SMILES): Cc1cccc(C)c1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CCN(C)C3)C2)s1
InChIKey: JJJBNILCGMIDAN-UXHICEINSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 454.64, ALogP 3.93, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)c4ccccc4)cc3)c2)cc1.[Br-].[Br-]
InChIKey: DIGAGQJBCQSMBQ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 472.64, ALogP 5.89, HBA 2, HBD 0, PSA 14.24, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2cc(F)cc(F)c2)cc1
InChIKey: VBUCIYFJYXNLLE-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 1544 nM (pChEMBL 5.809999942779541)
Descriptors: MW 413.41, ALogP 4.35, HBA 7, HBD 0, PSA 86.74, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](C)cc1)C2
InChIKey: KARHNKQSLZQOBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.46, ALogP 2.75, HBA 4, HBD 0, PSA 39.41, QED 0.76
Compound (SMILES): CCCCNc1c(CN)cnc2cc(Cl)ccc12
InChIKey: LKEMVVCLTDWQJE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.77, ALogP 3.56, HBA 3, HBD 2, PSA 50.94, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(Cc1ccc(O)cc1)N1CC[C@]2(CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OZRNUSLCMREOFC-YARCRRPPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: In vitro inhibition of [3H]NT binding to porcine striatal Neurotensin receptor 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 843.04, ALogP -1.04, HBA 10, HBD 10, PSA 340.27, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(Cc1ccc(O)cc1)N1CC[C@@]2(CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OZRNUSLCMREOFC-SPQFLPIYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: In vitro inhibition of [3H]NT binding to porcine striatal Neurotensin receptor 1
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 843.04, ALogP -1.04, HBA 10, HBD 10, PSA 340.27, QED 0.04
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@H](N)Cc2c[nH]c3ccccc23)c1
InChIKey: RGUDXLHTEUZZSX-GOSISDBHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P binding to Tachykinin receptor 1 in Chinese hamster ovary cells
Measurement: IC50 = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 322.41, ALogP 3.4, HBA 3, HBD 2, PSA 68.11, QED 0.71
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ncccc1c2=O
InChIKey: JFKIDZDKVRLLAB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Indoleamine-2,3-Dioxygenase 1 Inhibitory Activity: Experimental method: IDO-1 can oxidatively cleave the indole ring of tryptophan to form N-formylkynurenine. Referring to the method in the literature (Eddy W. Yue, et al. J. Med. Chem. 2009, 52, 7364-7367), 20 nM IDO-1, 2 mM D-tryptophan, 20 mM ascorbic acid, 3.5M methyl blue and 0.2 mg/mL antioxidant enzyme were sequentially added to 50 mM potassium phosphate buffer at room temperature. Due to the formation of N-formylkynurenine, the reaction rate was recorded by the increasing absorbance of the solution at 321 nm. IC50 values were calculated using Prism GraphPad software.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 294.23, ALogP 1.23, HBA 7, HBD 0, PSA 107.99, QED 0.39
Compound (SMILES): O=C(O)c1nc(-c2ccc(Cl)cc2)nc(O)c1O
InChIKey: XNDKQQKHTBDWNQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mg2+ is determined
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 266.64, ALogP 1.91, HBA 5, HBD 3, PSA 103.54, QED 0.77
Compound (SMILES): O=C1Nc2ccccc2/C1=C/C(=O)c1ccccc1
InChIKey: HYHFPMWIIOXTBM-RAXLEYEMSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.27, ALogP 2.91, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)sc1Cl
InChIKey: HDOYVOUNESIPKK-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.76, ALogP 4.13, HBA 5, HBD 1, PSA 89.31, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: DYGZKSFWHRDUCX-RMKNXTFCSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 254.25, ALogP 2.89, HBA 4, HBD 0, PSA 73.1, QED 0.36
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(I)n21
InChIKey: IVETWPTYQWRCOV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 577.05, ALogP 6.19, HBA 3, HBD 0, PSA 38.13, QED 0.35
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCOCC3)n21
InChIKey: MYIHWAVPLWUTSA-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 600.32, ALogP 4.61, HBA 6, HBD 0, PSA 84.74, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cccc(F)c2)s1
InChIKey: DLCHUMFICPXSNE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against mouse NPY5 receptor at 1 um
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 433.53, ALogP 3.6, HBA 6, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.[Cl-]
InChIKey: PDYBUYVOPAJLKP-UHFFFAOYSA-M
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.42, ALogP 4.07, HBA 4, HBD 0, PSA 41.02, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2cc(F)ccc2F)cc1
InChIKey: RMPWNHZZWUQBTL-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 1637 nM (pChEMBL 5.789999961853027)
Descriptors: MW 413.41, ALogP 4.35, HBA 7, HBD 0, PSA 86.74, QED 0.2
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XUXHUGUGBWGVGT-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.43, ALogP 3.98, HBA 9, HBD 0, PSA 129.88, QED 0.19
Compound (SMILES): Nc1ccccc1Cn1cnc2c(SCc3ccc([N+](=O)[O-])cc3)ncnc21
InChIKey: HLUWLTFCWJMGDT-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.44, ALogP 3.66, HBA 8, HBD 1, PSA 112.76, QED 0.18
Compound (SMILES): CC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1
InChIKey: SNRGQBSLWSCUGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 358.48, ALogP 3.23, HBA 4, HBD 0, PSA 39.41, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CC(O)C1CC[N+](C)(Cc3ccccc3)CC1)C2
InChIKey: RUCMPVRFPBFNLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.63, ALogP 4.1, HBA 5, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): Nc1ncc2ccccc2n1
InChIKey: CZAAKPFIWJXPQT-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 145.16, ALogP 1.21, HBA 3, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): CCCO[N+](=O)[O-]
InChIKey: JNTOKFNBDFMTIV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 105.09, ALogP 0.6, HBA 3, HBD 0, PSA 52.37, QED 0.39
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nncn21
InChIKey: YPXGDBHQKAJSNY-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.14, ALogP 4.98, HBA 4, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): Cc1ccc2nc(N)ccc2c1
InChIKey: RQQLHRZJJNJFJR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 1600000 nM (pChEMBL 2.799999952316284)
Descriptors: MW 158.2, ALogP 2.13, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): Nc1ccc2cc(C3OCCO3)ccc2n1
InChIKey: SDBWCDHRWIANND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TEC (SINGLE PROTEIN), Mus musculus
UniProt: Q8CFK4
Assay: Displacement of PRP-1 peptide from mouse Tec kinase SH3 domain by fluorescence polarization
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.24, ALogP 1.86, HBA 4, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): CC(=O)N(C)c1ccc(Nc2cc(C)nc3ccc4nc[nH]c4c23)cc1
InChIKey: XJXLRNPVSQADMZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 345.41, ALogP 4.15, HBA 4, HBD 2, PSA 73.91, QED 0.58
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(C#N)cn21
InChIKey: VULGNLPSROSBRU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 476.16, ALogP 5.46, HBA 4, HBD 0, PSA 61.92, QED 0.5
Compound (SMILES): O=C1c2ccc(Cl)cc2-n2c1nc1ncccc1c2=O
InChIKey: GGGNHPLMWCMQBW-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 283.67, ALogP 1.98, HBA 5, HBD 0, PSA 64.85, QED 0.49
Compound (SMILES): Cc1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: JCZHZSQAEMZHAT-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 465.18, ALogP 5.9, HBA 3, HBD 0, PSA 38.13, QED 0.48
Compound (SMILES): CC(=O)NCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: FMBLPFSVDXVCAX-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 614.35, ALogP 4.89, HBA 6, HBD 1, PSA 101.37, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccc(O)cc2)cc1
InChIKey: BTDUKDRJFXGXRS-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 469.53, ALogP 5.45, HBA 8, HBD 1, PSA 106.97, QED 0.15
Compound (SMILES): CO/N=C/c1cn2c3c(cccc13)C(=O)NCC2
InChIKey: MPYDWEZEBNJFME-VIZOYTHASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 243.27, ALogP 1.36, HBA 4, HBD 1, PSA 55.62, QED 0.64
Compound (SMILES): CO/N=C\c1cn2c3c(cccc13)C(=O)NCC2
InChIKey: MPYDWEZEBNJFME-CHHVJCJISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 243.27, ALogP 1.36, HBA 4, HBD 1, PSA 55.62, QED 0.64
Compound (SMILES): O=C(c1ccccc1)c1cn2c3c(cccc13)C(=O)NCC2
InChIKey: YVZHPJCOYCRXKU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 290.32, ALogP 2.62, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C#N)n21
InChIKey: MXCAAVRZKWSUKO-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.16, ALogP 5.46, HBA 4, HBD 0, PSA 61.92, QED 0.5
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCCC(O)C3)n21
InChIKey: CEPHCBHONKERLG-PIFIWZBESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 614.35, ALogP 4.73, HBA 6, HBD 1, PSA 95.74, QED 0.45
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)cc1Cl
InChIKey: DCFDGBUSHRBZBV-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.22, ALogP 3.73, HBA 5, HBD 3, PSA 104.5, QED 0.32
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ZWGQSOKQBNLCGJ-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 290.71, ALogP 3.81, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): O=C(CCCN1CCC(C(O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: ICAYNKLSQSKOJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.44, ALogP 4.37, HBA 3, HBD 1, PSA 40.54, QED 0.73