lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Cc1ccccc1)NC(=O)Oc1cccc([C@H](C)N(C)C)c1.Cl
InChIKey: NYCWANXMIHRYBR-MOGJOVFKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of purified human plasma BuChE preincubated for 30 mins before DTNB substrate addition by spectrophotometric assay based Ellman's method
Measurement: IC50 = 7322 nM (pChEMBL 5.130000114440918)
Descriptors: MW 326.44, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): C[C@H](Cc1ccccc1)N(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.Cl
InChIKey: AWAZKCCRSSRICT-PPPUBMIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of purified human plasma BuChE preincubated for 30 mins before DTNB substrate addition by spectrophotometric assay based Ellman's method
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 340.47, ALogP 4.37, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cn1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
InChIKey: SZRCRQLPOHAVJL-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 289.34, ALogP 2.69, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): C#CCn1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
InChIKey: TYDGXGDYKRIRIF-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 313.36, ALogP 2.79, HBA 5, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): NC(=O)Cn1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
InChIKey: CCWKTSXXPCIXCO-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.37, ALogP 1.64, HBA 6, HBD 2, PSA 112.71, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2Cc1ccccc1
InChIKey: CMBDYQBCOSPKIJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 365.44, ALogP 4.2, HBA 5, HBD 1, PSA 69.62, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2C1CCCCC1
InChIKey: LXVCVZIBEYVACX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.46, ALogP 4.66, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2C1CCNCC1
InChIKey: OTWGEGUQDHMDBA-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 358.45, ALogP 3.08, HBA 6, HBD 2, PSA 81.65, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CCC1CCNCC1
InChIKey: XLHSLEFSSSWIGF-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 386.5, ALogP 3.54, HBA 6, HBD 2, PSA 81.65, QED 0.55
Compound (SMILES): CC(=O)N1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: BERSUAQTWMUYMU-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 400.49, ALogP 3.34, HBA 6, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): CC(=O)N1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: TYGCWIRHRMMCNF-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.51, ALogP 3.41, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): CC(=O)N1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: GHQHPTZESKRASB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.54, ALogP 3.8, HBA 6, HBD 1, PSA 89.93, QED 0.52
Compound (SMILES): CCN1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: BSGWEWBSWAVORO-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.5, ALogP 3.81, HBA 6, HBD 1, PSA 72.86, QED 0.58
Compound (SMILES): CCN1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: HMRUGEAVJFRORJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 400.53, ALogP 3.88, HBA 6, HBD 1, PSA 72.86, QED 0.55
Compound (SMILES): CCN1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: OYZYYVWBGXJDCM-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 414.56, ALogP 4.27, HBA 6, HBD 1, PSA 72.86, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: CXUFYCPSBOYQMV-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 436.54, ALogP 2.75, HBA 7, HBD 1, PSA 107, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: IXORERCONFMYQK-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 450.57, ALogP 2.82, HBA 7, HBD 1, PSA 107, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: YJRWKOLRMSYZHE-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.6, ALogP 3.21, HBA 7, HBD 1, PSA 107, QED 0.47
Compound (SMILES): CC(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: IOMXIVABWISZJT-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 287.75, ALogP 3.31, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): NC(=O)Cc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: IZZFCONHZHYYET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 472.52, ALogP 3.89, HBA 7, HBD 2, PSA 107.95, QED 0.42
Compound (SMILES): NC(=O)CCc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: XLIWJFSCQYQXAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.55, ALogP 4.28, HBA 7, HBD 2, PSA 107.95, QED 0.38
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(F)c(F)c3)n2)cc1
InChIKey: HIPGWLDSFHGAAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.45, ALogP 5.14, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): O=C(Oc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1)c1ccccc1
InChIKey: MDCAQMGGTDADIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 535.58, ALogP 6.08, HBA 8, HBD 1, PSA 91.16, QED 0.2
Compound (SMILES): O=C(Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1)NN1CCNCC1
InChIKey: NAXQWDIPGKYYLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 556.65, ALogP 3.34, HBA 9, HBD 3, PSA 109.23, QED 0.3
Compound (SMILES): COc1ccc(N2CCN(CCC(O)c3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: IOJINVCHPPMEPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 402.54, ALogP 4.61, HBA 4, HBD 1, PSA 35.94, QED 0.63
Compound (SMILES): CC(C)n1nc(-c2cccc(Cl)c2)c2c(N)ncnc21
InChIKey: OZTUULYOGSAFBT-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.75, ALogP 3.31, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)ncnc21
InChIKey: CQWRMHYRBJWJNS-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 322.2, ALogP 3.96, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)c1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIKey: RZJSWJLAOYUVRB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 295.39, ALogP 3.78, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): CC(C)c1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: GZTMFOCEFPOHGW-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 295.39, ALogP 3.78, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): Cc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIKey: MILDDBYLPYUFOX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 267.34, ALogP 2.96, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): Cc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: WNSGCGVEGBFXSZ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 267.34, ALogP 2.96, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): Cc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1C
InChIKey: JNIYBOVYGYUEST-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 281.36, ALogP 3.27, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): Cc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1F
InChIKey: DBHCCEYQTJLJOR-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 285.33, ALogP 3.1, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1C
InChIKey: OROGNMYAIPBPKE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by radiometric assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 297.36, ALogP 2.97, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21
InChIKey: QVMWSFYCPYOKBR-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 303.37, ALogP 3.81, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: YTSDNPLOCDVGNB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by radiometric assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: MJOCJDMQRCJQJF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by radiometric assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.42, ALogP 4.21, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): COc1cc2ccccc2cc1-c1nn(C(C)C)c2ncnc(N)c12
InChIKey: XMTAJCWZZMFYID-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CC(C)n1nc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21
InChIKey: PNBDCDXPQZPIPK-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 297.32, ALogP 2.39, HBA 7, HBD 1, PSA 88.08, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2ccc3c(c2)CCCO3)c2c(N)ncnc21
InChIKey: QGKJNBCCMVIKIT-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 309.37, ALogP 2.98, HBA 6, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2ccc3c(c2)sc2ccccc23)c2c(N)ncnc21
InChIKey: FMTNOFXBEYMHRW-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.46, ALogP 5.02, HBA 6, HBD 1, PSA 69.62, QED 0.48
Compound (SMILES): CC(C)n1nc(-c2cccc(Cc3ccccc3)c2)c2c(N)ncnc21
InChIKey: PFDOYRBDNTWQJP-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 343.43, ALogP 4.25, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): Cc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)ccc1O
InChIKey: FKGRRNGIQDFKQP-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.33, ALogP 3.82, HBA 4, HBD 3, PSA 90.65, QED 0.68
Compound (SMILES): CC(C)n1nc(-c2cccc(-c3ccccc3)c2)c2c(N)ncnc21
InChIKey: YCSADFKXWRJIMW-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 329.41, ALogP 4.32, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc21
InChIKey: QPYWOYUABRRJOD-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.43, ALogP 4.24, HBA 6, HBD 1, PSA 78.85, QED 0.58
Compound (SMILES): CSc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: YTTJKXSDNVYCBE-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 299.4, ALogP 3.38, HBA 6, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)CC1
InChIKey: TXSDZIHHMISWFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.54, ALogP 3.32, HBA 5, HBD 0, PSA 45.55, QED 0.66
Compound (SMILES): CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(F)cc3)c2)CC1
InChIKey: SQMKRTFGGLRJLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 401.51, ALogP 3.15, HBA 5, HBD 0, PSA 45.55, QED 0.66
Compound (SMILES): CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(F)cc3F)c2)CC1
InChIKey: SRMRRNRNKROOOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 419.5, ALogP 3.29, HBA 5, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(Cl)cc3)c2)CC1
InChIKey: LLFWZIMOSVKVRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.96, ALogP 3.67, HBA 5, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): CN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1
InChIKey: QEYZDQKYDMAJAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 369.49, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.71
Compound (SMILES): CN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(F)cc3)c2)CC1
InChIKey: GTYJCVQYIDDRBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 387.48, ALogP 2.76, HBA 5, HBD 0, PSA 45.55, QED 0.69
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2ccc3cc(CN4CCN(C)CC4)ccc32)cc1
InChIKey: HGMNPLGJPRITQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 411.57, ALogP 3.75, HBA 5, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): CN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)c2)CC1
InChIKey: YLPUXKCKKSTFMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 471.93, ALogP 4.3, HBA 5, HBD 0, PSA 45.55, QED 0.57
Compound (SMILES): CN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccccc3Br)c2)CC1
InChIKey: QFWZUGAYUVMELU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 448.39, ALogP 3.39, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): CN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(Cl)c3Cl)c2)CC1
InChIKey: OGIILLWLOIAZBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 438.38, ALogP 3.93, HBA 5, HBD 0, PSA 45.55, QED 0.62
Compound (SMILES): CN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(Cl)cc3)c2)CC1
InChIKey: KUHMUWVSAKAMSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.94, ALogP 3.28, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): CN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC1
InChIKey: FWRCIZRDCWWLEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 437.49, ALogP 3.64, HBA 5, HBD 0, PSA 45.55, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1Br)n1ccc2cc(CN3CCNCC3)ccc21
InChIKey: YVJQJQVYSLLHSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 7.77 nM (pChEMBL 8.109999656677246)
Descriptors: MW 434.36, ALogP 3.05, HBA 5, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2cc(CN3CCNCC3)ccc21
InChIKey: XZIRCFVAGCAFDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 355.46, ALogP 2.28, HBA 5, HBD 1, PSA 54.34, QED 0.78
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2ccc3cc(CN4CCNCC4)ccc32)cc1
InChIKey: ZCLMNAOXIFZSNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 397.54, ALogP 3.41, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1cc(Cl)c2cc(CN3CCNCC3)ccc21
InChIKey: CRLLHMPHLWYGAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 407.9, ALogP 3.08, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(F)cc1F)n1cc(Cl)c2cc(CN3CCNCC3)ccc21
InChIKey: YUKIKOBMXGRCTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 425.89, ALogP 3.22, HBA 5, HBD 1, PSA 54.34, QED 0.7
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: DICDWWQEBHMZRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 506.38, ALogP 4.95, HBA 5, HBD 0, PSA 45.55, QED 0.5
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: BQAGFUFXRVTYBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 438.38, ALogP 3.93, HBA 5, HBD 0, PSA 45.55, QED 0.62
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: DLIQQIYDZNPGLQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of human muscarinic M1 receptor expressed in CHO cells after 5 hrs by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.93, ALogP 3.42, HBA 5, HBD 0, PSA 45.55, QED 0.65
Compound (SMILES): [3H]C([3H])([3H])c1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-RLXJOQACSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(=O)S[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: XKCYVTMXMZFYCR-HYNSBDGHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Enzyme inhibitory activity towards Angiotensin I converting enzyme
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 365.41, ALogP 1.78, HBA 5, HBD 2, PSA 111.98, QED 0.82
Compound (SMILES): [3H]N(c1ccc(-c2nc3ccc(O)cc3s2)cc1)C([3H])([3H])[3H]
InChIKey: ZQAQXZBSGZUUNL-CXFMBIAKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LSRYQOKRGOFRBD-WTBAQZMLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): [3H]N(c1ccc(/C=C/c2ccc(O)cc2)cc1)C([3H])([3H])[3H]
InChIKey: ZWIARAQZLULYPG-PBZWUCLCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 225.29, ALogP 3.6, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): [3H]C([3H])([3H])CCN(CCC([3H])([3H])[3H])C1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-VQBNBCTGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): [3H]N(c1ccc(-c2nc3ccc(O)cc3s2)cn1)C([3H])([3H])[3H]
InChIKey: FYTAUNFPOYWHBC-CXFMBIAKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 257.32, ALogP 3.11, HBA 5, HBD 2, PSA 58.04, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+]
InChIKey: GKLUBHJAXNEABA-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified HIV-1 reverse transcriptase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 557.73, ALogP 6.46, HBA 6, HBD 4, PSA 158.07, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(OC(=O)CCCCCCCCCCCCCCC)c12.[Na+].[Na+]
InChIKey: ITROHSFIKPSAMX-UHFFFAOYSA-L
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified HIV-1 reverse transcriptase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 797.13, ALogP 12.11, HBA 8, HBD 2, PSA 161.34, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])[C@@H](C)CC.[Na+].[Na+]
InChIKey: SYWTVIFALZSFEA-NSZGIQAISA-L
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): Fc1ccc(C2CC(N3CCN(CCN4CCCN=C4S)CC3)c3ccc(Cl)cc32)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: QAJQZRXAYVGXPT-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 473.06, ALogP 4.66, HBA 4, HBD 1, PSA 22.08, QED 0.64
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCN1CCN(C2CC(c3ccc(F)cc3)c3cccc(Cl)c32)CC1
InChIKey: CWIFALWVXQZNBS-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 374.89, ALogP 3.67, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C1CCNCC1.COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CC(=O)O
InChIKey: DPZLZYJHKFXXAL-NKBLJONXSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 512.59
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: GYDZEIBVFYTUSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 311.4, ALogP 3.96, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: VUJYJCRJPFMHEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 339.45, ALogP 4.74, HBA 2, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: YABYABUWFUDQKN-GUUGRXDUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC(c1c[nH]cn1)c1cscc1Br.O=C(O)/C=C/C(=O)O
InChIKey: DKAPNSGIWDJJKY-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 257.16, ALogP 3.39, HBA 2, HBD 1, PSA 28.68, QED 0.88
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: HKZFALURXVMODJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 279.36, ALogP 1.59, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: DMDCTQOZVZSCQV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 293.39, ALogP 1.63, HBA 3, HBD 2, PSA 57.61, QED 0.81
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N(CC(=O)O)C1CCCCCC1
InChIKey: OZBVFCXSWGCMTF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 273.4, ALogP 2.19, HBA 3, HBD 2, PSA 57.61, QED 0.6
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.O=C(O)C1CCc2ccccc2N1C(=O)CCS
InChIKey: FJISFQAZEXPQOO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 265.33, ALogP 1.74, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: NAXFQMAMNJYMSS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 265.33, ALogP 1.59, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N(CC(=O)O)C1CCCC1
InChIKey: QJDFDXNXGVYTHJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 245.34, ALogP 1.41, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N(CC(=O)O)C1CCCCC1
InChIKey: HNWJUHVQQMKCFJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 259.37, ALogP 1.8, HBA 3, HBD 2, PSA 57.61, QED 0.74
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CCCCc1ccc(N(CC(=O)O)C(=O)C(C)CS)cc1
InChIKey: PGXDNEOGFYMIMG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 309.43, ALogP 3.01, HBA 3, HBD 2, PSA 57.61, QED 0.73
Compound (SMILES): Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cn3)cc2c(=O)[nH]1.[Na+]
InChIKey: GVXLJMJARFTARX-LMOVPXPDSA-M
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 453.46, ALogP 1.31, HBA 7, HBD 4, PSA 165.58, QED 0.37
Compound (SMILES): Cl.Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: BLGAWVGDKRRESC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCCCC1(CCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21.O=C(O)C(=O)O
InChIKey: BDJKMXLTVDXVNL-JIDHJSLPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 426.61, ALogP 7.02, HBA 2, HBD 3, PSA 56.5, QED 0.28
Compound (SMILES): O=C(CCCCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: FQDWIWWKYNZCIU-UHFFFAOYSA-J
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified HIV-1 reverse transcriptase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 804.85, ALogP 4.09, HBA 12, HBD 8, PSA 316.14, QED 0.06
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: AJMVNIXLWRBDLU-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hippocampus.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 313.45, ALogP 3.25, HBA 2, HBD 2, PSA 62.12, QED 0.86
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: FBQVSOZYMOLIKP-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hippocampus.
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 466.63, ALogP 3.79, HBA 4, HBD 2, PSA 99.5, QED 0.43
Compound (SMILES): CCCN(CC1CC1)[C@@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: YQWYZWBIKZPITE-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hippocampus.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 325.46, ALogP 3.25, HBA 2, HBD 2, PSA 62.12, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COC(=O)N(Cc1cccc[n+]1CC)C(C)=O)OC.[Cl-]
InChIKey: APUCCVGQZPNXIO-RYWNGCACSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 606.87, ALogP 7.48, HBA 6, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): CN(C)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: POFUCJDEJGFAAC-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 242.32, ALogP 2.4, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCCc1ccccc1)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: YXESVSAQXNVTIV-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 374.53, ALogP 5.18, HBA 2, HBD 1, PSA 36.1, QED 0.55
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NLXASJVETPACMT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: HGMITUYOCPPQLE-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by displacement of [3H]pirenzepine in bovine striatum
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 337.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: GMWZSACWHHMURD-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 423.6, ALogP 4.69, HBA 3, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): CCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-GFCCVEGCSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@H]2O
InChIKey: MAZCFXDIYXGRAD-RXMQYKEDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 283.35, ALogP -0.39, HBA 6, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): CN1Cc2ccccc2[C@@H](c2ccccc2)N=C1OCc1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O
InChIKey: BSGONBKDBGMBNS-RNCYCKTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Blockade of the delayed rectifier K+ current (IKr) of guinea pig myocytes
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 435.55, ALogP 4.17, HBA 5, HBD 1, PSA 71, QED 0.65
Compound (SMILES): C=CCN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: AUVXRDCLWMODQH-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for its ability to inhibit dopamine receptor D1 in rat striatum using [3H]SCH-23390
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 277.37, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CN(C)CCNC(=O)C1=C[C@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: VTTUVOLMPNOBRT-LDLOPFEMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 612.77, ALogP 6.58, HBA 4, HBD 2, PSA 81.75, QED 0.24