lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc([C@H](C)NC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: PZUHTMLHMMXBQW-LBPRGKRZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 354.44, ALogP 4.1, HBA 5, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): C[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(F)c1
InChIKey: BZMYCBISXGQOME-NSHDSACASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 342.4, ALogP 4.23, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: UJYHOKCIZXHJLJ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin)
Measurement: IC50 = 14.27 nM (pChEMBL 7.849999904632568)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: SIHPKLUMSSJTTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR autophosphorylation in human A431 cells after 1 hr by immunoblotting method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 410.27, ALogP 4.85, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): CCC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: XPXQVLFZWXRRHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR autophosphorylation in human A431 cells after 1 hr by immunoblotting method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 412.29, ALogP 5.07, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): O=C(Nc1nonc1-c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: FFQOEZFGIPWURB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of SH2 domain of STAT3 (unknown origin) using (FITC)-GpYLPQTV as substrate preincubated for 15 mins before substrate addition measured after 90 mins by alphascreen based assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 367.71, ALogP 4.66, HBA 4, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): CNc1nc(C)c2cc(-c3ccc(OC)nc3)c(=O)n(C3CCCC3)c2n1
InChIKey: KBIZOMLODGCSPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 365.44, ALogP 3.33, HBA 7, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](O)CC3)c2=O)cn1
InChIKey: FETTYQBQNFSCDZ-OKILXGFUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 381.44, ALogP 2.23, HBA 8, HBD 2, PSA 116.15, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCOCC3)c2=O)cn1
InChIKey: KXSMKVQEHUCHOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 367.41, ALogP 2.1, HBA 8, HBD 1, PSA 105.15, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCOC3)c2=O)cn1
InChIKey: SSOLRNZHGLSQCN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 353.38, ALogP 1.71, HBA 8, HBD 1, PSA 105.15, QED 0.76
Compound (SMILES): OB(O)c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: CYQJUWYAFMCLIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.53
Compound (SMILES): O=CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: HVVTXVHIKQLAKZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 318.37, ALogP 1.93, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(C)C3)n1
InChIKey: MDMLUBFZTGYEGP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 464.5, ALogP 4.16, HBA 6, HBD 1, PSA 85.69, QED 0.61
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2
InChIKey: DLMNFMQRIXCIAK-GFDPPHBOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 1 hr by luminescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 515.7, ALogP 1.69, HBA 8, HBD 4, PSA 133.83, QED 0.25
Compound (SMILES): CSCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2
InChIKey: IOHKAMWLDHLUSD-UNAVEXOGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 1 hr by luminescence assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 547.77, ALogP 1.65, HBA 9, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)CO2
InChIKey: KWDKVVZOYYHCRG-FRKPEAEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.9, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): Cc1cc(Oc2ccccc2C)c2[nH]c(N3CCOCC3)cc(=O)c2c1
InChIKey: STJRWYLHJNKJBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 350.42, ALogP 3.77, HBA 4, HBD 1, PSA 54.56, QED 0.78
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2oc(-c3ccncc3)cc(=O)c2c1
InChIKey: BWCHMAXKQWYVNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.43, ALogP 5.34, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): Cc1cc(NCc2ccccc2C)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: GJEIGDFMFRYVLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.45, ALogP 2.76, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1
InChIKey: MQMKRQLTIWPEDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 4.49, HBA 8, HBD 2, PSA 109.76, QED 0.41
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIKey: BMMXYEBLEBULND-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.54, ALogP 4.38, HBA 8, HBD 1, PSA 77.21, QED 0.37
Compound (SMILES): N=C(N)NCCCC(NC(=O)CCC(=O)OC[N+]1(c2cc(=O)c3cccc(-c4ccccc4)c3o2)CCOCC1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)[O-]
InChIKey: SVNJBEMPMKWDCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 852.86, ALogP -2.87, HBA 14, HBD 9, PSA 341.7, QED 0.02
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: HBPXWEPKNBHKAX-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.54, ALogP 3.35, HBA 6, HBD 2, PSA 101.21, QED 0.83
Compound (SMILES): Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: DZKYPGWZOFNJJM-QFIPXVFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 486.06, ALogP 6.81, HBA 4, HBD 0, PSA 38.13, QED 0.31
Compound (SMILES): Cl.Cl.NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: OWOVYLSSMDVDIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 340.31, ALogP 1.71, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): CN(C)c1ccc(CCCCCn2c3c(c4cc(OCCc5ccc(O)cc5)ccc42)CC(N)CC3)cc1.Cl.Cl
InChIKey: SCMLPJOWRTWWKI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 511.71, ALogP 6.26, HBA 5, HBD 2, PSA 63.65, QED 0.23
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccn2)n1C.Cl.Cl.Cl.Cl
InChIKey: VJCXQFZISDAORM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] astemizole from human recombinant ERG channel expressed in HEK293 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 486.45, ALogP 4.64, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CN(C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: DXRIKERZCUUBEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.49, ALogP 3.5, HBA 4, HBD 2, PSA 42.36, QED 0.65
Compound (SMILES): CN(C)CCN1CCCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: ZKJFRHZPOHGRIM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.51, ALogP 3.89, HBA 4, HBD 2, PSA 42.36, QED 0.64
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: QAIRKPPXZDHERV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCCCCc1nc(O)c(CCCCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: PYLMQAOYRWPZPF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was tested for opioid receptor delta 1 agonism or antagonism in mouse vas deferens
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 634.82, ALogP 3.15, HBA 9, HBD 7, PSA 196.71, QED 0.12
Compound (SMILES): CN1CCNC[C@H]1C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1.Cl.Cl
InChIKey: ZAHZIFGANRXOHN-JQJBDSOESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration towards human melanocortin-5 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCCCc1nc(O)c(CCCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: URYAHBAOOJGMHC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was tested for opioid receptor delta 1 agonism or antagonism in mouse vas deferens
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 606.77, ALogP 2.37, HBA 9, HBD 7, PSA 196.71, QED 0.13
Compound (SMILES): CN(C)c1ccc(-c2cc3c4c(c2)-c2c(ccc(O)c2O)C[C@H]4N(C)CC3)cc1.Cl.Cl
InChIKey: LDKUMTCVQOKSHW-GHVWMZMZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2 receptor in brain striatal membrane
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.5, ALogP 4.58, HBA 4, HBD 2, PSA 46.94, QED 0.63
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: AXPHELGHLVUYGT-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 369.43, ALogP 4.2, HBA 3, HBD 5, PSA 124.76, QED 0.27
Compound (SMILES): Cl.Cl.Cl.Oc1c(CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(Cl)c2cccnc12
InChIKey: QVMKCUOLDRDGBM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's reaction
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 531.14, ALogP 7.95, HBA 5, HBD 3, PSA 70.07, QED 0.15
Compound (SMILES): Cl.Cl.O=C(O)CN[C@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: CWOMCLVWSXLYKC-HGKUZVQUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 518.65, ALogP 3.66, HBA 6, HBD 3, PSA 91.26, QED 0.41
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=N)c4ccco4)cc23)CC1.Cl.Cl
InChIKey: CAIIYVGKPOHHBC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.4, ALogP 3.52, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)NCC2.Cl.Cl
InChIKey: WNDMPEJJAWXNBF-CKUXDGONSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha-1A adrenoreceptor in Sprague-Dawley rat prostate assessed as inhibition of noradrenaline-induced tissue contraction after 30 mins by Schild plot analysis
Measurement: Kd = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 356.42, ALogP 2.47, HBA 6, HBD 2, PSA 60.98, QED 0.74
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](N(C)C)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: QHTQDWDQNYDZCZ-ZYQPZWKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.59, ALogP 4.7, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1
InChIKey: OFICYVHZSXPMLS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): COc1cc(NCCCC(C)N)c2ncccc2c1.Cl.Cl
InChIKey: UWWYFQYAIHDLFL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.78
Compound (SMILES): Cl.Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: CVZJSHRSJMHZLV-BEDCTKBTSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 468.36, ALogP 2.86, HBA 6, HBD 3, PSA 77.99, QED 0.37
Compound (SMILES): Cl.Cl.Cl.N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: FXRGDDWODUOLPQ-HKPSJHCMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.96, ALogP 0.74, HBA 8, HBD 2, PSA 118.59, QED 0.49
Compound (SMILES): Cl.Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccn2)C1
InChIKey: FQJDSSIVAJKTCW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 469.63, ALogP 5.59, HBA 5, HBD 2, PSA 73.3, QED 0.3
Compound (SMILES): CCCn1c(-c2ccccn2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl.Cl.Cl.Cl
InChIKey: LPQDPPUUJMDKDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] astemizole from human recombinant ERG channel expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 514.5, ALogP 5.52, HBA 5, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): CCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(=O)O.Cl.Cl
InChIKey: SEENYTTYGNXKDB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of FLAG-tagged human DPP9 expressed in human 293F cells after 90 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 340.47, ALogP 4.36, HBA 3, HBD 2, PSA 76.21, QED 0.85
Compound (SMILES): Cc1ccc(-c2c(CC(=O)N3CCC[C@H]3C(N)=O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: FWBXPFJPDWWLBB-IKXQUJFKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DDP8 expressed in HEK293-F cells after 90 mins by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.57, ALogP 3.04, HBA 4, HBD 2, PSA 102.31, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(CC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: CYUDJKVYDLBZRK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of FLAG-tagged human DPP9 expressed in human 293F cells after 90 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.44, ALogP 3.65, HBA 3, HBD 2, PSA 76.21, QED 0.85
Compound (SMILES): Cc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: GNLAUOZRIHVBBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor by competition binding assay
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 472.42, ALogP 4.35, HBA 5, HBD 1, PSA 53.4, QED 0.58
Compound (SMILES): CN(C)CCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: NGFJLBUDBMXNIZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.47, ALogP 3.03, HBA 4, HBD 2, PSA 59.43, QED 0.65
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCC2CCCN2C)cc1.Cl.Cl
InChIKey: QHIWQRQMKAGEQS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 487.67, ALogP 6.01, HBA 6, HBD 2, PSA 66.17, QED 0.22
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2CCCNCCO)c1cccs1
InChIKey: KZHUISBHAYFZCJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 358.51, ALogP 2.91, HBA 5, HBD 4, PSA 71.38, QED 0.33
Compound (SMILES): Cl.Cl.Cl.Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: CKHVRRGUXAPUSO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.Cl.Cl.N=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1
InChIKey: XCOWNFKJUOKQDV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 369.92, ALogP 5.17, HBA 3, HBD 3, PSA 47.91, QED 0.31
Compound (SMILES): Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: SLFBHJZSKXPYCM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.52, ALogP 0.83, HBA 8, HBD 6, PSA 181.06, QED 0.14
Compound (SMILES): CCCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl.Cl
InChIKey: GALZHFMLEOXHOW-ULPJBCFESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): Cl.Cl.O=C(O)CN[C@@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: CWOMCLVWSXLYKC-LZRGLGAVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins
Measurement: EC50 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 518.65, ALogP 3.66, HBA 6, HBD 3, PSA 91.26, QED 0.41
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C)c2C(=O)O)cc1.Cl.Cl
InChIKey: GWRKOEVYPVTJGN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of FLAG-tagged human DPP9 expressed in human 293F cells after 90 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 326.44, ALogP 4.11, HBA 3, HBD 2, PSA 76.21, QED 0.89
Compound (SMILES): Cc1ccc(-c2c(CCC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: RNZHKOYTRIJRIX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of FLAG-tagged human DPP9 expressed in human 293F cells after 90 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.47, ALogP 4.04, HBA 3, HBD 2, PSA 76.21, QED 0.8
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: NMXHCRDZUHHHIS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting
Measurement: Ki = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 475.66, ALogP 5.87, HBA 6, HBD 2, PSA 66.17, QED 0.21
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCN(C)C)cc1.Cl.Cl
InChIKey: JMUPYDMGBZGWBE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.61, ALogP 5.09, HBA 6, HBD 2, PSA 66.17, QED 0.28
Compound (SMILES): CCOc1ccc(Cc2nc3ccc(NC(=N)c4cccs4)cc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: VKTJRMMBXRNWQU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 475.66, ALogP 5.87, HBA 6, HBD 2, PSA 66.17, QED 0.21
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2CCNCCO)c1cccs1
InChIKey: DWBUYGIIRPXMBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 344.48, ALogP 2.52, HBA 5, HBD 4, PSA 71.38, QED 0.35
Compound (SMILES): CCN[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1.Cl.Cl
InChIKey: VMZGEVKTRJHXRF-ZYQPZWKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 392.59, ALogP 4.75, HBA 3, HBD 2, PSA 35.5, QED 0.71
Compound (SMILES): CCNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1.Cl.Cl
InChIKey: GWNFRONRTTYAMJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against thromboxane A2 (TXA2) synthetase in microsome of human platelets
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.43, ALogP 4.04, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCc1nc(O)c(CNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: GPDVNRULAZKNBV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was tested for opioid receptor delta 1 agonism or antagonism in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.66, ALogP 1.51, HBA 9, HBD 7, PSA 196.71, QED 0.2
Compound (SMILES): Cl.Cl.Cl.Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CC[C@@H](N)CC2)c1
InChIKey: ZVZMRARBCRQHQT-COZJCMDMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 346.86, ALogP 2.99, HBA 4, HBD 1, PSA 64.15, QED 0.93
Compound (SMILES): Cc1[nH]c(-c2ccccn2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl.Cl.Cl.Cl
InChIKey: VVNJPSKWLPMSHV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] astemizole from human recombinant ERG channel expressed in HEK293 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.42, ALogP 4.63, HBA 4, HBD 2, PSA 64.26, QED 0.49
Compound (SMILES): Cl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIKey: PIUNXHHZRIUBOV-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2C)CC1.Cl.Cl.Cl
InChIKey: JYUAHTUNBVFGGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 528.1, ALogP 5.75, HBA 5, HBD 1, PSA 53.4, QED 0.3
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2C1CCNCC1)c1cccs1
InChIKey: ZCBRBLDHBXTQSQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl.Cl
InChIKey: ZPFLTZZTKXDRFH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 336.46, ALogP 3.99, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(C)=N)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: FQLBXPUMCRWVDC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 407.56, ALogP 4.78, HBA 5, HBD 2, PSA 66.17, QED 0.38
Compound (SMILES): CCNCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: GGLSOESEHXIHJF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 328.49, ALogP 3.55, HBA 4, HBD 3, PSA 51.15, QED 0.43
Compound (SMILES): COc1ccc2c(c1OCCNC[C@@H]1COc3ccccc3O1)NCC2.Cl.Cl
InChIKey: WNDMPEJJAWXNBF-QCUBGVIVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha-1A adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 356.42, ALogP 2.47, HBA 6, HBD 2, PSA 60.98, QED 0.74
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](N(C)CC3CC3)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: DJOXPWCORVJOEF-UZHKHKMISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.65, ALogP 5.48, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): CN[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1.Cl.Cl
InChIKey: XEZDTNPNVDUMNH-MQPHJAPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 378.56, ALogP 4.36, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](NCC3CC3)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: KFUVRHVRNVTSSY-IPQXLIFSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.63, ALogP 5.14, HBA 3, HBD 2, PSA 35.5, QED 0.62
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
InChIKey: LZYBXWBUECDVSZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 309.39, ALogP 3.33, HBA 3, HBD 2, PSA 50.94, QED 0.69
Compound (SMILES): C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: KNTJSHYACOBPAA-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 450.5, ALogP 3.07, HBA 7, HBD 2, PSA 105.92, QED 0.55
Compound (SMILES): CN1CCC2C(C1)c1cccc3c1N2c1ccccc1CS3
InChIKey: YVENIGOVHPMTDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to serotonin 5-HT1E receptor (unknown origin) by PDSP assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.45, ALogP 4.23, HBA 3, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: RGIXMSXCHQWNPC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 540.42, ALogP 6.55, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)s4)ccc23)c1
InChIKey: ZOSHHOIGUVHIJR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 504.58, ALogP 5.5, HBA 7, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)nc4)ccc23)c1
InChIKey: WHXCYVUSVRUZHI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 499.53, ALogP 4.84, HBA 7, HBD 4, PSA 134.92, QED 0.19
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)ccc23)c1
InChIKey: YADIGKCHRAOMOI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 498.55, ALogP 5.44, HBA 6, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)s4)cc23)c1
InChIKey: WTJDUIBDNRCFPL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 504.58, ALogP 5.5, HBA 7, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)nc4)cc23)c1
InChIKey: WWOKSCYKKHLDQZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 499.53, ALogP 4.84, HBA 7, HBD 4, PSA 134.92, QED 0.19
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: FJXOZMGDPBTRIC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 498.55, ALogP 5.44, HBA 6, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: SEVGOOROBLVJGK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 485.55, ALogP 5.77, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)Nc5ccccc5N)c4)cc23)c1
InChIKey: UGEGMLHKJYPRKJ-JLHYYAGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 534.6, ALogP 4.63, HBA 8, HBD 3, PSA 132, QED 0.16
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cc23)c1
InChIKey: XGSCWZVQRNHENL-RMKNXTFCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 459.49, ALogP 2.91, HBA 8, HBD 3, PSA 126.21, QED 0.18
Compound (SMILES): O=C(NCc1ccccc1)Nc1nc(-c2ccncc2)cs1
InChIKey: VOAQKUJLXWZMLR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 310.38, ALogP 3.53, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: BDCUKYUIVYKXCQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.41, ALogP 3.54, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): COc1ccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: BHCICEQMPOQDHS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 340.41, ALogP 3.54, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: GDVRVPIXWXOKQO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69