lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)Cn1cc(-c2cnc3ccc(N(CC4CC4)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIKey: RZKSYYNMHKFROG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 516.6, ALogP 3.82, HBA 9, HBD 1, PSA 103.63, QED 0.28
Compound (SMILES): COc1ccc(Cl)c(N(CCNC(C)C)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.Cl
InChIKey: FZTNKJMQOBATKX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.95, ALogP 4.82, HBA 6, HBD 2, PSA 78.96, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCN(CCO)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: NIHYIKXINLALJA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 517.63, ALogP 2.8, HBA 10, HBD 1, PSA 92.01, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ccnc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: RUNFHROXJGUGHE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 506.57, ALogP 4.64, HBA 9, HBD 0, PSA 87.42, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cc(C)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: NZCCKKOANLHWDZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.57, ALogP 4.94, HBA 8, HBD 0, PSA 78.19, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CCCNC(=O)C(F)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.O=C(O)C(F)(F)F
InChIKey: WMIKNCHTXHYPGV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.48, ALogP 4.24, HBA 7, HBD 2, PSA 105.26, QED 0.33
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccccc3)C2)n1C
InChIKey: AAPXNHMQKBDDJN-PGRDOPGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells coexpressing Galpha16 assessed as inhibition of dopamine-induced Ca2+ stimulation pre-incubated for 10 mins followed by dopamine challenge by Fluo-4AM based fluorometric analysis
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 409.56, ALogP 4.14, HBA 7, HBD 0, PSA 59.98, QED 0.43
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCC(N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: NWZKUZJBZXCSMZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.58, ALogP 3.22, HBA 9, HBD 1, PSA 94.56, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CC#CC2(O)CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: DNIRANACJWUPII-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 498.59, ALogP 3.3, HBA 9, HBD 2, PSA 97.56, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: SKARZTBSWNWMLX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 488.59, ALogP 3.64, HBA 9, HBD 1, PSA 88.77, QED 0.38
Compound (SMILES): COCC(O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C(C)C)c3)nc2c1.Cl
InChIKey: GJXMORWINPOZCG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.57, ALogP 4.24, HBA 9, HBD 1, PSA 94.76, QED 0.36
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.O=C(O)C(=O)O
InChIKey: XKKLEKLBWIRPBM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.61, ALogP 3.48, HBA 9, HBD 1, PSA 80.57, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(CC(OCC(O)C(C)C)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AJDPVRCTXQVCTL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.67, ALogP 5.24, HBA 9, HBD 1, PSA 94.76, QED 0.26
Compound (SMILES): COc1cc(F)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1
InChIKey: VBCUYTZWMKPDOM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.49, ALogP 4.18, HBA 7, HBD 1, PSA 76.3, QED 0.45
Compound (SMILES): COc1cc(OC)cc(N(C/C(=N\O)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: HRMKTZOBLPIBBW-XLVZBRSZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 4.67, HBA 9, HBD 1, PSA 97.89, QED 0.23
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cc(N)nc(C)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: NYBWRPLFCRQSSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.57, ALogP 3.92, HBA 10, HBD 1, PSA 117.1, QED 0.34
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)cc(C(F)(F)F)c1
InChIKey: HJXFZYAQOJRGRY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.47, ALogP 5.61, HBA 6, HBD 0, PSA 56.07, QED 0.38
Compound (SMILES): COC1=CC(N(CCO)c2ccc3ncc(-c4c(C(F)(F)F)nn(C)c4C(F)(F)F)nc3c2)CC(OC)=C1
InChIKey: KCZSJNIAKYVASC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.47, ALogP 4.7, HBA 8, HBD 1, PSA 85.53, QED 0.43
Compound (SMILES): COc1ccc(OC)c(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: TXAUTICJVJOSJD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.59, ALogP 4.67, HBA 8, HBD 0, PSA 68.54, QED 0.35
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCOCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: IOZOSZRZSAEJGK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.57, ALogP 3.52, HBA 9, HBD 0, PSA 77.77, QED 0.38
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2nccc(OC(C)C)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: QHWNOTNFJRKXDT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 535.61, ALogP 4.81, HBA 10, HBD 0, PSA 100.31, QED 0.26
Compound (SMILES): CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1
InChIKey: XXJXHXJWQSCNPX-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta (unknown origin)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 472.48, ALogP 3.1, HBA 8, HBD 3, PSA 135.94, QED 0.53
Compound (SMILES): COCCNC(=O)Cn1cc(-c2cnc3ccc(N(CC4CC4)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIKey: RZKSYYNMHKFROG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.6, ALogP 3.82, HBA 9, HBD 1, PSA 103.63, QED 0.28
Compound (SMILES): COc1ccc(Cl)c(N(CCNC(C)C)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.Cl
InChIKey: FZTNKJMQOBATKX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.95, ALogP 4.82, HBA 6, HBD 2, PSA 78.96, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCN(CCO)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: NIHYIKXINLALJA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.63, ALogP 2.8, HBA 10, HBD 1, PSA 92.01, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ccnc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: RUNFHROXJGUGHE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 4.64, HBA 9, HBD 0, PSA 87.42, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cc(C)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: NZCCKKOANLHWDZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 490.57, ALogP 4.94, HBA 8, HBD 0, PSA 78.19, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CCCNC(=O)C(F)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.O=C(O)C(F)(F)F
InChIKey: WMIKNCHTXHYPGV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 500.48, ALogP 4.24, HBA 7, HBD 2, PSA 105.26, QED 0.33
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccccc3)C2)n1C
InChIKey: AAPXNHMQKBDDJN-PGRDOPGGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activity at human muscarinic acetylcholine receptor M1 transfected in CHO-K1 cells assessed as intracellular calcium levels in presence of acetylcholine by FLIPR assay
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 409.56, ALogP 4.14, HBA 7, HBD 0, PSA 59.98, QED 0.43
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCC(N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: NWZKUZJBZXCSMZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 3.22, HBA 9, HBD 1, PSA 94.56, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CC#CC2(O)CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: DNIRANACJWUPII-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.59, ALogP 3.3, HBA 9, HBD 2, PSA 97.56, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: SKARZTBSWNWMLX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 488.59, ALogP 3.64, HBA 9, HBD 1, PSA 88.77, QED 0.38
Compound (SMILES): CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1
InChIKey: XXJXHXJWQSCNPX-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 472.48, ALogP 3.1, HBA 8, HBD 3, PSA 135.94, QED 0.53
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccccc3)C2)n1C
InChIKey: AAPXNHMQKBDDJN-PGRDOPGGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Activity at human muscarinic acetylcholine receptor M3 transfected in CHO-K1 cells assessed as intracellular calcium levels in presence of acetylcholine by FLIPR assay
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 409.56, ALogP 4.14, HBA 7, HBD 0, PSA 59.98, QED 0.43
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: SKARZTBSWNWMLX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 488.59, ALogP 3.64, HBA 9, HBD 1, PSA 88.77, QED 0.38
Compound (SMILES): CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1
InChIKey: XXJXHXJWQSCNPX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.48, ALogP 3.1, HBA 8, HBD 3, PSA 135.94, QED 0.53
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: SKARZTBSWNWMLX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.59, ALogP 3.64, HBA 9, HBD 1, PSA 88.77, QED 0.38
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: SKARZTBSWNWMLX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.59, ALogP 3.64, HBA 9, HBD 1, PSA 88.77, QED 0.38
Compound (SMILES): O=C(Cc1cccc2cccnc12)NCC(O)CN1CCc2ccccc2C1
InChIKey: OUZSVAKQLPQURN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 375.47, ALogP 2.31, HBA 4, HBD 2, PSA 65.46, QED 0.69
Compound (SMILES): O=C(Nc1ccc(CNc2nc(NCc3ccco3)nc3ccccc23)cc1)c1ccc(F)cc1
InChIKey: CKWRKEGEENQUQW-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 467.5, ALogP 5.84, HBA 6, HBD 3, PSA 92.08, QED 0.27
Compound (SMILES): CN1CCC[C@H]1COc1cc(O)cc(-c2ccc(O)cc2)c1
InChIKey: HENZQJYUUUBJJV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation with [3H]-epibatine
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 299.37, ALogP 3.24, HBA 4, HBD 2, PSA 52.93, QED 0.91
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(F)c1
InChIKey: FNFDELVCLWMEAC-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 451.85, ALogP 2.57, HBA 10, HBD 3, PSA 161.42, QED 0.42
Compound (SMILES): Cl.O=C(O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: HYQGWLLAKFRPTI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b (PROTEIN COMPLEX), Homo sapiens
UniProt: P54289
Assay: Antagonist activity at alpha1C/alpha2delta/beta1b L-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 37140 nM (pChEMBL 4.429999828338623)
Descriptors: MW 504.63, ALogP 5.6, HBA 3, HBD 1, PSA 60.85, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(O)COc1cccc(CNC3CCCC3)c1)CC2
InChIKey: DWUWWPGCKJJQRU-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length FLAG-tagged PRMT5/human His6-tagged MEP50 expressed in baculovirus-infected Sf9 cells assessed as reduction in tritium incorporation into peptide substrate using human Histone H4 (1 to 15 residues) and [3H]SAM as substrate preincubated with enzyme and H4 for 30 mins followed by [3H]SAM addition and measured after 120 mins by radioactive flashplate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.58, ALogP 3.53, HBA 6, HBD 2, PSA 63.19, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4Br)ccc3o2)cc1)c1ccccc1Br
InChIKey: WSNOEJPHCWUVHH-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 663.37, ALogP 6.62, HBA 6, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): O=C(Nc1ccc(CNc2nc(N3CCC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1
InChIKey: FPOQWUUNEGMWGM-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 3579 nM (pChEMBL 5.449999809265137)
Descriptors: MW 511.94, ALogP 6.38, HBA 5, HBD 2, PSA 70.15, QED 0.31
Compound (SMILES): Fc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1F
InChIKey: NZGBDMCOVBIDIJ-FNORWQNLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 333.34, ALogP 5.07, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(c4ccccn4)CC3)nc2c1
InChIKey: WKVYSKUPYSAOHQ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 547.64, ALogP 5.66, HBA 7, HBD 2, PSA 86.28, QED 0.27
Compound (SMILES): Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIKey: MLINGYDIVFWDJY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 542.77, ALogP 4.33, HBA 7, HBD 1, PSA 91.62, QED 0.34
Compound (SMILES): Cc1ccc2c(N[C@@H](C)c3ccc(NC(=O)C4CCN(Cc5ccc(F)c(F)c5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: JMWWPTLJPVTWTM-NRFANRHFSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 558.68, ALogP 6.31, HBA 6, HBD 2, PSA 73.39, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4Cl)ccc3o2)cc1)c1ccccc1Cl
InChIKey: ONYXJGJFMZTBBX-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.47, ALogP 6.4, HBA 6, HBD 2, PSA 118.37, QED 0.23
Compound (SMILES): Cc1cccnc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: BRSRSKXSHBPVTQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 489.54, ALogP 4.15, HBA 9, HBD 2, PSA 124.74, QED 0.38
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIKey: VXNUEIJSOPTQMH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 364.45, ALogP 2.53, HBA 7, HBD 2, PSA 75.08, QED 0.74
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(C)nc4)cc3)nc(N(C)C)nc2c1
InChIKey: WTYQIOUFJVYAIT-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 426.52, ALogP 4.57, HBA 6, HBD 2, PSA 83.04, QED 0.47
Compound (SMILES): CC(C)c1ccc2c(NCc3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(N(C)C)nc2c1
InChIKey: OIKBHWKMMTUEMF-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 475, ALogP 5.73, HBA 6, HBD 2, PSA 83.04, QED 0.33
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(C(F)(F)F)c3)n(-c3ccccc3)c(=O)c12
InChIKey: YOURQHZNTIANMX-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 521.5, ALogP 4.73, HBA 9, HBD 3, PSA 123.36, QED 0.31
Compound (SMILES): O=C(COc1ccc2cnn(C3CCNCC3)c2c1)NCC(O)CN1CCc2ccccc2C1
InChIKey: BPCBLCQMCNDJJR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 463.58, ALogP 1.88, HBA 7, HBD 3, PSA 91.65, QED 0.47
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4cccc(F)c4)c4ncnc(N)c34)cc2s1
InChIKey: HTDSBDCHLMUDHY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 590.64, ALogP 5.44, HBA 10, HBD 2, PSA 133.61, QED 0.27
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cnn(C)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIKey: XTXJVKSDDRPKHC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.51, ALogP 3.61, HBA 9, HBD 1, PSA 109.44, QED 0.41
Compound (SMILES): Cc1cccc2cc([C@H](C)NC(=O)c3cnn4ccccc34)n(-c3ccccc3)c(=O)c12
InChIKey: OISRXPCXLQNXJC-SFHVURJKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 4.44, HBA 5, HBD 1, PSA 68.4, QED 0.47
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(F)c1
InChIKey: FNFDELVCLWMEAC-VIFPVBQESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 451.85, ALogP 2.57, HBA 10, HBD 3, PSA 161.42, QED 0.42
Compound (SMILES): Cl.O=C(O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: HYQGWLLAKFRPTI-UHFFFAOYSA-N
Target: Voltage-dependent P/Q-type calcium channel alpha1A/alpha2delta/beta1b (PROTEIN COMPLEX), Homo sapiens
UniProt: P54289
Assay: Antagonist activity at alpha1A/alpha2delta/beta1b P/Q-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 3383 nM (pChEMBL 5.46999979019165)
Descriptors: MW 504.63, ALogP 5.6, HBA 3, HBD 1, PSA 60.85, QED 0.34
Compound (SMILES): Cc1ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1C#N
InChIKey: PXLJMGCNGCDJTO-CMPLNLGQSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) expressed in CHO cells assessed as increase in glutamate-induced calcium flux measured at time interval of 5 mins in presence of saturating glycine by calcium dye-based fluorescence assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.78, ALogP 3.55, HBA 6, HBD 0, PSA 75.98, QED 0.67
Compound (SMILES): Fc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1F
InChIKey: NZGBDMCOVBIDIJ-FNORWQNLSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.34, ALogP 5.07, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIKey: MLINGYDIVFWDJY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.77, ALogP 4.33, HBA 7, HBD 1, PSA 91.62, QED 0.34
Compound (SMILES): Cc1cccnc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: BRSRSKXSHBPVTQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.54, ALogP 4.15, HBA 9, HBD 2, PSA 124.74, QED 0.38
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(C(F)(F)F)c3)n(-c3ccccc3)c(=O)c12
InChIKey: YOURQHZNTIANMX-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 521.5, ALogP 4.73, HBA 9, HBD 3, PSA 123.36, QED 0.31
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cnc34)n(-c3cccc(F)c3)c(=O)c12
InChIKey: VGOHZLCNLVUERR-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 4.28, HBA 6, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): CCOc1ccc(C[C@H]2C[C@H](C(=O)NO)C2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
InChIKey: WFSWUBOROARLDR-HDJSIYSDSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 425.49, ALogP 2.36, HBA 7, HBD 3, PSA 122.13, QED 0.39
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cnn(C)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIKey: XTXJVKSDDRPKHC-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.51, ALogP 3.61, HBA 9, HBD 1, PSA 109.44, QED 0.41
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(F)c1
InChIKey: FNFDELVCLWMEAC-VIFPVBQESA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged PI3K p110beta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 451.85, ALogP 2.57, HBA 10, HBD 3, PSA 161.42, QED 0.42
Compound (SMILES): Fc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1F
InChIKey: NZGBDMCOVBIDIJ-FNORWQNLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.34, ALogP 5.07, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1cccnc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: BRSRSKXSHBPVTQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.54, ALogP 4.15, HBA 9, HBD 2, PSA 124.74, QED 0.38
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(C(F)(F)F)c3)n(-c3ccccc3)c(=O)c12
InChIKey: YOURQHZNTIANMX-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.5, ALogP 4.73, HBA 9, HBD 3, PSA 123.36, QED 0.31
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cnc34)n(-c3cccc(F)c3)c(=O)c12
InChIKey: VGOHZLCNLVUERR-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 414.44, ALogP 4.28, HBA 6, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4Cl)ccc3o2)cc1)c1ccccc1Cl
InChIKey: ONYXJGJFMZTBBX-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 574.47, ALogP 6.4, HBA 6, HBD 2, PSA 118.37, QED 0.23
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4Cl)ccc3o2)cc1)c1ccccc1Cl
InChIKey: ONYXJGJFMZTBBX-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 574.47, ALogP 6.4, HBA 6, HBD 2, PSA 118.37, QED 0.23
Compound (SMILES): Cl.O=C(O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: HYQGWLLAKFRPTI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at alpha1C/alpha2delta/beta1b L-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 37140 nM (pChEMBL 4.429999828338623)
Descriptors: MW 504.63, ALogP 5.6, HBA 3, HBD 1, PSA 60.85, QED 0.34
Compound (SMILES): Cl.O=C(O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: HYQGWLLAKFRPTI-UHFFFAOYSA-N
Target: Voltage-dependent P/Q-type calcium channel alpha1A/alpha2delta/beta1b (PROTEIN COMPLEX), Homo sapiens
UniProt: O00555
Assay: Antagonist activity at alpha1A/alpha2delta/beta1b P/Q-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 3383 nM (pChEMBL 5.46999979019165)
Descriptors: MW 504.63, ALogP 5.6, HBA 3, HBD 1, PSA 60.85, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: YAHZDJRNIZQDPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 1382.5 nM (pChEMBL 5.860000133514404)
Descriptors: MW 507.63, ALogP 5.4, HBA 5, HBD 0, PSA 66.65, QED 0.36
Compound (SMILES): O=S(=O)(c1cccs1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: YZYIYQMLWCJONZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 1290.8 nM (pChEMBL 5.889999866485596)
Descriptors: MW 463.6, ALogP 4.31, HBA 6, HBD 0, PSA 66.65, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(CCN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: KGGXIQVQMXDMDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.6, ALogP 4.55, HBA 7, HBD 0, PSA 109.79, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCC(CN3CCC(c4noc5cc(F)ccc45)CC3)C2)cc1
InChIKey: PMMHODXRSGYPAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 1099.1 nM (pChEMBL 5.960000038146973)
Descriptors: MW 502.57, ALogP 4.16, HBA 7, HBD 0, PSA 109.79, QED 0.37
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2oc3ccccc3c2n1
InChIKey: JLDOSJPLOCSHKW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 282.35, ALogP 2.44, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): CCc1nc(N2CCN(C)CC2)c2oc3ccccc3c2n1
InChIKey: ASDWPEHJDKKDRB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 296.37, ALogP 2.69, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(N3CCN(C)CC3)ncnc12
InChIKey: LHSUYNQCHWGEFY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.36, ALogP 1.87, HBA 5, HBD 1, PSA 57.28, QED 0.78
Compound (SMILES): COc1ccc2[nH]c3c(N4CCN(C)CC4)ncnc3c2c1
InChIKey: KJZUKKVPIULYDH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 297.36, ALogP 1.87, HBA 5, HBD 1, PSA 57.28, QED 0.78
Compound (SMILES): Cc1cc2nc(SCCN(C)C)[nH]c2cc1C
InChIKey: DXJWDGAAWVUQOO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 249.38, ALogP 2.83, HBA 3, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): Cc1nnc2c(N3CCN(C)CC3)nc3ccccc3n12
InChIKey: BYJIHFVEVDMDII-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 282.35, ALogP 1.34, HBA 6, HBD 0, PSA 49.56, QED 0.67
Compound (SMILES): Cc1cc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2cc1C
InChIKey: HBUDZKAZALTXNS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 10120 nM (pChEMBL 5)
Descriptors: MW 545.61, ALogP 6.69, HBA 5, HBD 0, PSA 41.62, QED 0.25
Compound (SMILES): Cc1ccc2occ(CN(C)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2c1
InChIKey: WWKLYGMPPWLCEC-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 18640 nM (pChEMBL 4.730000019073486)
Descriptors: MW 533.59, ALogP 6.63, HBA 5, HBD 0, PSA 41.62, QED 0.22
Compound (SMILES): Cc1ccc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2c1
InChIKey: IZDAKKZWUYYSLJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 531.58, ALogP 6.38, HBA 5, HBD 0, PSA 41.62, QED 0.26
Compound (SMILES): Cc1cc2occ(C(=O)N(C)CCN(C)C(=O)c3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIKey: GCSJTQBVIRYUBN-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 575.59, ALogP 6.22, HBA 5, HBD 0, PSA 75.76, QED 0.24
Compound (SMILES): Cc1cc2occ(C(=O)N3CCN(C(=O)c4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2cc1C
InChIKey: QXYVOSVLAIWCDQ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 573.57, ALogP 5.97, HBA 5, HBD 0, PSA 75.76, QED 0.27
Compound (SMILES): CN(CCN(C)C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: RSLYIDUWLDFWGF-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 12220 nM (pChEMBL 4.909999847412109)
Descriptors: MW 524.53, ALogP 4.49, HBA 7, HBD 0, PSA 118.9, QED 0.23