lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cn23)no1
InChIKey: OLKGECFEMGIHJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.47, ALogP 3.56, HBA 8, HBD 1, PSA 115.28, QED 0.45
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3ncc(-c4cc[nH]n4)n3c2)c1)c1ccccc1
InChIKey: SFUBWYCFOGBQIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 416.47, ALogP 3.59, HBA 6, HBD 2, PSA 105.04, QED 0.46
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccc(-c4ccccc4)cc3)cn21
InChIKey: XDPKQPFTXHEYSP-MXEMCNAFSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Competitive inhibition of human OGA using 4-MU-GlcNAc as substrate after 10 mins by Lineweaver Burk plot analysis
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 380.44, ALogP 1.64, HBA 6, HBD 4, PSA 98.74, QED 0.54
Compound (SMILES): O=C(O)C1CCN(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)CC1
InChIKey: CYKFICWJXVSAQC-OJAKKHQRSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A using 2',3'-cCMP as a substrate by Dixon plot analysis
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 355.35, ALogP -2.05, HBA 8, HBD 4, PSA 145.09, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: IWEVLILPXSDGFO-LNAOLWRRSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A at pH 5.9 by spectrophotometric method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 717.37, ALogP -2.41, HBA 19, HBD 8, PSA 352.45, QED 0.09
Compound (SMILES): Cc1nccc(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FUCPKVYRKXXLFP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 438.37, ALogP 6.02, HBA 2, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1nccc(-c2ccccc2)c1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QTBWRBOKUGQAPL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 452.4, ALogP 6.37, HBA 2, HBD 0, PSA 33.2, QED 0.43
Compound (SMILES): Cc1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)cc[n+]1[O-]
InChIKey: KSKCQNQJZYGBIZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 454.37, ALogP 5.26, HBA 2, HBD 1, PSA 56.04, QED 0.33
Compound (SMILES): Cc1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)cc[n+]1[O-]
InChIKey: VOZXLKNXICFBTP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 468.4, ALogP 5.61, HBA 2, HBD 0, PSA 47.25, QED 0.28
Compound (SMILES): Cc1nc(Cl)cc(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HXFSUWJMLSTMEH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 472.82, ALogP 6.68, HBA 2, HBD 1, PSA 41.99, QED 0.34
Compound (SMILES): Cc1nc(Cl)cc(-c2ccccc2)c1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IIVSOKLGSZAKGE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 486.84, ALogP 7.02, HBA 2, HBD 0, PSA 33.2, QED 0.29
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(-c2ccccc2)ccnc1CCl
InChIKey: RRGKJCLXDVRZFZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 472.82, ALogP 6.46, HBA 2, HBD 1, PSA 41.99, QED 0.34
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)ccnc1CCl
InChIKey: LOFLTQOJPAOUCM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 486.84, ALogP 6.8, HBA 2, HBD 0, PSA 33.2, QED 0.29
Compound (SMILES): Cc1nc(N2CCN(C)CC2)cc(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GVBGRESFEXAWSN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 536.52, ALogP 5.78, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): Cc1nc(N2CCN(C)CC2)cc(-c2ccccc2)c1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AFZUBBFQMWDRAV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 550.55, ALogP 6.12, HBA 4, HBD 0, PSA 39.68, QED 0.36
Compound (SMILES): Cc1cc(-c2ccccc2)c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)n1
InChIKey: SKLLXNKQWQRXIR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 452.4, ALogP 6.33, HBA 2, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): Cc1cc(-c2ccccc2)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)n1
InChIKey: CNDCKVKAMQTYNU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 466.43, ALogP 6.68, HBA 2, HBD 0, PSA 33.2, QED 0.4
Compound (SMILES): Cc1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)cc2nnnn12
InChIKey: WTDKJBUIASFIOD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 479.38, ALogP 5.07, HBA 5, HBD 1, PSA 72.18, QED 0.42
Compound (SMILES): Cc1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)cc2nnnn12
InChIKey: XXJGPEJPJHNGJF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 493.41, ALogP 5.41, HBA 5, HBD 0, PSA 63.39, QED 0.36
Compound (SMILES): Cc1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)cc2nncn12
InChIKey: SOVZPUNJPSNXQR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.4, ALogP 5.67, HBA 4, HBD 1, PSA 59.29, QED 0.38
Compound (SMILES): Cc1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)cc2nncn12
InChIKey: QCVSZRBCNKHMIP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 492.42, ALogP 6.01, HBA 4, HBD 0, PSA 50.5, QED 0.33
Compound (SMILES): O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12
InChIKey: NXLUTEDAEFXMQR-BJKOFHAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human NK1 receptor
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 619.99, ALogP 7.57, HBA 3, HBD 1, PSA 62.3, QED 0.23
Compound (SMILES): CC(C)=CC(=O)c1oc2c(Cl)c(Cl)c(O)c(C#N)c2c1N
InChIKey: NMURHDTUQLKRRC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Capillary Electrophoresis: IC50 values were obtained from capillary electrophoretic inhibition test.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.15, ALogP 4.05, HBA 5, HBD 2, PSA 100.25, QED 0.64
Compound (SMILES): CC(=O)Oc1c(Cl)c(Cl)c2oc(C(=O)C=C(C)C)c(N)c2c1C#N
InChIKey: RZOXMCZMWXQKOR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Capillary Electrophoresis: IC50 values were obtained from capillary electrophoretic inhibition test.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.19, ALogP 4.27, HBA 6, HBD 1, PSA 106.32, QED 0.38
Compound (SMILES): CCOC(=O)c1oc2c(Cl)c(Cl)c(OC(C)=O)c(C#N)c2c1N
InChIKey: DWPSSBOVBMTJCN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Capillary Electrophoresis: IC50 values were obtained from capillary electrophoretic inhibition test.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 357.15, ALogP 3.3, HBA 7, HBD 1, PSA 115.55, QED 0.66
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cccc4ccccc34)sc2n1
InChIKey: MBXQLRZJLOEVGF-FOKLQQMPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.47, ALogP 4.41, HBA 5, HBD 2, PSA 80.37, QED 0.41
Compound (SMILES): Nc1c(C(=O)N/N=C/c2cccc3ccccc23)sc2ncccc12
InChIKey: ZPRGXCVIVGKQTM-SSDVNMTOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 3.8, HBA 5, HBD 2, PSA 80.37, QED 0.44
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cncn3C)sc2n1
InChIKey: NWSRPBYXTCUAMC-NGYBGAFCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 328.4, ALogP 1.99, HBA 7, HBD 2, PSA 98.19, QED 0.57
Compound (SMILES): Cn1cncc1/C=N/NC(=O)c1sc2ncccc2c1N
InChIKey: GSEFAKUWSTVTHM-UBKPWBPPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 300.35, ALogP 1.38, HBA 7, HBD 2, PSA 98.19, QED 0.56
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cccn3CCN(C)C)sc2n1
InChIKey: QXBXQTHNVMBWPH-SRZZPIQSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.51, ALogP 2.62, HBA 7, HBD 2, PSA 88.54, QED 0.51
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cccn3C)sc2n1
InChIKey: OPNDBUJYLQRYIG-QGMBQPNBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 327.41, ALogP 2.6, HBA 6, HBD 2, PSA 85.3, QED 0.57
Compound (SMILES): Cc1cc(C(F)(F)F)nc2sc(C(=O)N/N=C/c3cccc4ccccc34)c(N)c12
InChIKey: CPUJCPPHQWRLEU-NSKAYECMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 428.44, ALogP 5.12, HBA 5, HBD 2, PSA 80.37, QED 0.35
Compound (SMILES): Cc1cc(C(F)(F)F)nc2sc(C(=O)N/N=C/c3cncn3C)c(N)c12
InChIKey: XPINLEGEJDNVRV-IGCPIRJNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.37, ALogP 2.7, HBA 7, HBD 2, PSA 98.19, QED 0.54
Compound (SMILES): Cc1cc(NCCN(C)C)nc2sc(C(=O)N/N=C/c3cccc4ccccc34)c(N)c12
InChIKey: XFJRPFOPRPNCPR-MZJWZYIUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.58, ALogP 4.08, HBA 7, HBD 3, PSA 95.64, QED 0.29
Compound (SMILES): Cc1cc(NCCN(C)C)nc2sc(C(=O)N/N=C/c3cccn3C)c(N)c12
InChIKey: MDDWNKJYXSHXOI-SSDVNMTOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 399.52, ALogP 2.26, HBA 8, HBD 3, PSA 100.57, QED 0.42
Compound (SMILES): CN(C)CCNc1cc(-c2ccccc2)c2c(N)c(C(=O)N/N=C/c3cccc4ccccc34)sc2n1
InChIKey: JTYFDZAVEBVRAW-KCSSXMTESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 508.65, ALogP 5.44, HBA 7, HBD 3, PSA 95.64, QED 0.19
Compound (SMILES): CN(C)CCNc1cc(-c2ccccc2)c2c(N)c(C(=O)N/N=C/c3cncn3C)sc2n1
InChIKey: ZHJGRATWVYGUMB-UVHMKAGCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 462.58, ALogP 3.02, HBA 9, HBD 3, PSA 113.46, QED 0.27
Compound (SMILES): CN(C)CCNc1cc(-c2ccccc2)c2c(N)c(C(=O)N/N=C/c3cccn3C)sc2n1
InChIKey: GMHODUMGTISCPG-JFLMPSFJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 461.6, ALogP 3.62, HBA 8, HBD 3, PSA 100.57, QED 0.27
Compound (SMILES): CN(C)CCNc1cc(Cc2ccccc2)c2c(N)c(C(=O)N/N=C/c3cccn3C)sc2n1
InChIKey: BHVURFXNAGIQAR-LQKURTRISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 475.62, ALogP 3.55, HBA 8, HBD 3, PSA 100.57, QED 0.25
Compound (SMILES): CCCc1cc(NCCN(C)C)nc2sc(C(=O)N/N=C/c3cccn3C)c(N)c12
InChIKey: XLAZKRGDTNJLKZ-ZMOGYAJESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 427.58, ALogP 2.91, HBA 8, HBD 3, PSA 100.57, QED 0.36
Compound (SMILES): CN(C)CCNc1nc2sc(C(=O)N/N=C/c3cccn3C)c(N)c2cc1Cc1ccccc1
InChIKey: FHNYWNBNKIQHPM-LQKURTRISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 475.62, ALogP 3.55, HBA 8, HBD 3, PSA 100.57, QED 0.25
Compound (SMILES): CCCc1cc2c(N)c(C(=O)N/N=C/c3cccn3C)sc2nc1NCCN(C)C
InChIKey: CEZXAVQLLLMZLX-ZMOGYAJESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC assessed as residual activity using KVEKIGEGYYGVVYK as peptide substrate after 20 mins by scintillation counting
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 427.58, ALogP 2.91, HBA 8, HBD 3, PSA 100.57, QED 0.36
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)OC/C=C/c4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: QTXXIIQHWKIYPJ-GSZOGNDYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as coactivator interaction with receptor ligand binding domain by Alphascreen assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 551.81, ALogP 7.08, HBA 4, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)CCC[C@@]2(C)[C@@H]13
InChIKey: DYJDPNXKUMPXEJ-DZLVSBGCSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of TPA-induced AP-1 activation in cells expressing beta-lactamase after 18 hrs using FRET substrate by cell-based high-throughput screening assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 316.4, ALogP 3.17, HBA 4, HBD 0, PSA 52.6, QED 0.7
Compound (SMILES): CC(C)[C@H]1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@H]4O[C@H]43)[C@H]3O[C@]213
InChIKey: JGSUCIMBMLTPHC-OGSKSCCRSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of TPA-induced AP-1 activation in cells expressing beta-lactamase after 18 hrs using FRET substrate by cell-based high-throughput screening assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.38, ALogP 0.34, HBA 7, HBD 1, PSA 97.89, QED 0.53
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FQENJHAAXSFPAJ-WKQZTKKJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase in activated macrophages
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.66, ALogP 6.4, HBA 3, HBD 1, PSA 71.44, QED 0.49
Compound (SMILES): CCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: VNRFZHXTMQEXQW-XHDPSFHLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine uptake
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 283.8, ALogP 3, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: XNZHLLAIQAZMMY-BLLLJJGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine uptake
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 297.83, ALogP 3.39, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: REYNCADZGULYFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.44, ALogP 6.91, HBA 4, HBD 0, PSA 47.78, QED 0.2
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 432.41, ALogP 5.2, HBA 5, HBD 1, PSA 73.8, QED 0.39
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: WNLUSIMLVLXZKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.36, ALogP 5.09, HBA 4, HBD 1, PSA 63.57, QED 0.32
Compound (SMILES): Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: ZMZBHJVQMHCCEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.38, ALogP 5.1, HBA 5, HBD 0, PSA 52.71, QED 0.28
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: MXRMEHBVJBSIPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.4, ALogP 5.34, HBA 5, HBD 1, PSA 73.8, QED 0.29
Compound (SMILES): Nc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: FBVHMAKBERSOGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.38, ALogP 4.74, HBA 6, HBD 1, PSA 86.69, QED 0.31
Compound (SMILES): O=c1ccc2cnc3ccc(-c4ccc5[nH]ncc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: RZUPLJHIFYYNEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.42, ALogP 6.24, HBA 4, HBD 1, PSA 63.57, QED 0.24
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: RTZKABKOVHLAGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.42, ALogP 6.24, HBA 4, HBD 1, PSA 63.57, QED 0.24
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)ccc1F
InChIKey: RUPDNWMDBOSZPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.47, ALogP 6.2, HBA 4, HBD 0, PSA 47.78, QED 0.31
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1F
InChIKey: KWNMYUCUGZGVSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 370.39, ALogP 4.38, HBA 4, HBD 1, PSA 63.57, QED 0.47
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1F
InChIKey: VGZQPKZHFCOZCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.41, ALogP 4.39, HBA 5, HBD 0, PSA 52.71, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C)c5)c4c3c2)cn1
InChIKey: GBKDNZZWYQFHND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.44, ALogP 5.06, HBA 5, HBD 0, PSA 57.01, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: PBEHJFYEBNZKRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.39, ALogP 5.63, HBA 5, HBD 0, PSA 71.57, QED 0.25
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)ccc1F
InChIKey: MNCPYNULVVMREA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.41, ALogP 4.03, HBA 6, HBD 1, PSA 86.69, QED 0.45
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)ccc1F
InChIKey: UVQOCDJZJCSAEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.45, ALogP 5.53, HBA 4, HBD 1, PSA 63.57, QED 0.37
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(Cl)c1
InChIKey: IQGMJYILEXBILT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.89, ALogP 6.55, HBA 4, HBD 0, PSA 47.78, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3ncc(-c4nn[nH]n4)n3c2)c1)c1ccccc1
InChIKey: MKTISWWVUSCFFM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 418.44, ALogP 2.38, HBA 8, HBD 2, PSA 130.82, QED 0.45
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3ncc(N4CCOCC4)n3c2)c1)c1ccccc1
InChIKey: POFAWQBJNGTGFN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 435.51, ALogP 3.03, HBA 7, HBD 1, PSA 88.83, QED 0.52
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3ncc(-c4ccccc4)n3c2)c1)c1ccccc1
InChIKey: CTKAOJMAEUTJDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.5, ALogP 4.86, HBA 5, HBD 1, PSA 76.36, QED 0.44
Compound (SMILES): N#Cc1cccc(-c2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cn23)c1
InChIKey: FDKPMFANXHUMHE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.51, ALogP 4.74, HBA 6, HBD 1, PSA 100.15, QED 0.42
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3ncc(-c4cccnc4)n3c2)c1)c1ccccc1
InChIKey: APNFFCOFVPVTKX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.49, ALogP 4.26, HBA 6, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3ncc(-c4ccncc4)n3c2)c1)c1ccccc1
InChIKey: IEWAIIOVJQIMGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.49, ALogP 4.26, HBA 6, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): N#Cc1cnc2ccc(-c3cnc(N)c(S(=O)(=O)N4CCOCC4)c3)cn12
InChIKey: IRFXECOAAKZZQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 384.42, ALogP 0.87, HBA 8, HBD 1, PSA 126.61, QED 0.71
Compound (SMILES): Nc1ncc(-c2ccc3ncc(N4CCOCC4)n3c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: LBERSIRZAJVVTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 444.52, ALogP 0.84, HBA 9, HBD 1, PSA 115.29, QED 0.63
Compound (SMILES): N#Cc1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccc(F)cc4F)c3)cn12
InChIKey: ZWZOBCUCOLFDDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.39, ALogP 3.35, HBA 6, HBD 1, PSA 100.15, QED 0.56
Compound (SMILES): Cc1nc(-c2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)cn23)no1
InChIKey: NVSPVBQWRZDYLT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.45, ALogP 3.83, HBA 8, HBD 1, PSA 115.28, QED 0.42
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3ncc(-c4nn[nH]n4)n3c2)c1)c1ccc(F)cc1F
InChIKey: GCMBYPIURLWDJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 454.42, ALogP 2.66, HBA 8, HBD 2, PSA 130.82, QED 0.42
Compound (SMILES): Cc1nc(-c2cnc3ccc(-c4cncc(NS(=O)(=O)c5cc(F)cc(F)c5)c4)cn23)no1
InChIKey: QMZKKMJRFUVRPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.45, ALogP 3.83, HBA 8, HBD 1, PSA 115.28, QED 0.42
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine cerebral cortex after 60 mins
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2ncc(Cl)c2C1
InChIKey: DJUWRNXEJLCKJK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine cerebral cortex after 60 mins
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 465.04, ALogP 5.44, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2ncc(C=O)c2C1
InChIKey: LOJUPRHIDKSORB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine cerebral cortex after 60 mins
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 458.61, ALogP 4.6, HBA 5, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1Cc2cccn3ncc(c23)C1
InChIKey: LQCUFDIAPSFACZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine cerebral cortex after 60 mins
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 466.63, ALogP 5.39, HBA 4, HBD 1, PSA 49.64, QED 0.32
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2long receptor expressed in HEK293 cells co-expressing Galphao1 assessed as incorporation of [35S]GTPgammaS into Galphao1 after 30 mins by scintillation counting
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in HEK293 cells co-expressing Galphao1 assessed as incorporation of [35S]GTPgammaS into Galphao1 after 30 mins by scintillation counting
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(C)=O)C1Cc2ccccc2C1
InChIKey: AOMZLKZZYNTVAW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from wild type human dopamine D3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 288.44, ALogP 2.78, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CCCCC(=O)NCCCCN(CCC)C1Cc2ccccc2C1
InChIKey: WLQXVFLJINOZPU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from wild type human dopamine D3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 330.52, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CCCN(CCCCNC(=O)Cc1ccccc1)C1Cc2ccccc2C1
InChIKey: XZIQPBDZWFZJRV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from wild type human dopamine D3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 364.53, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CCCN(CCCCNC(=O)c1ccccc1-c1ccccc1)C1Cc2ccccc2C1
InChIKey: XRULCQHWXQPNKY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from wild type human dopamine D3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 426.6, ALogP 5.74, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C)C1
InChIKey: ATLUABUPBCVRHD-FQEVSTJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]Ghrelin binding to human Ghrelin receptor expressed in CHO-K1 cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.55, ALogP 5.65, HBA 5, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: SHVQHDKBUNJSTP-PEAOEFARSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 mins
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1027.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccccc2N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IIIHGTMRSVLZBO-NKUVHBIJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 mins
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1146.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)O)c-4oc4c(S(=O)(=O)[O-])c(N)ccc34)c(C(=O)[O-])c2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O.[Li+].[Li+]
InChIKey: YMHAKXNSUTUDIO-NXAWWMPUSA-L
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 mins
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1543.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JMZJCWNFJOHULV-ZTYVOHGWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 mins
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1098.32
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FBFXUJQRBJTYOV-NKUVHBIJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 mins
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1154.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NBLUMDFJQQALBR-DRODSASKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 mins
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1210.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: RCKPKSSQWGXFSM-GOCTXPOLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 mins
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1043.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)[O-])c-4oc4c(S(=O)(=O)[O-])c(N)ccc34)c(C(=O)O)c2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O.[Li+].[Li+]
InChIKey: FTNFSSVLTIZDOZ-YOMPUVKYSA-L
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 mins
Measurement: Ki = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 1559.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: PTZRRMMUCKNVAP-CNPIYYERSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 mins
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1226.53
Compound (SMILES): N#CC1(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3Br)n2)CCOCC1
InChIKey: RIZWZUNPJWSHGQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 451.32, ALogP 4.1, HBA 5, HBD 1, PSA 79.94, QED 0.65
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2F)c1-c1ccccc1
InChIKey: LPHYHEINQFEEGN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 404.45, ALogP 3.79, HBA 5, HBD 1, PSA 79.94, QED 0.72
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Cl)c1-c1ccccc1
InChIKey: DUXNMXKWQIXZAI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 420.9, ALogP 4.3, HBA 5, HBD 1, PSA 79.94, QED 0.68
Compound (SMILES): Cc1c(C(=O)N(C)C2(C#N)CCOCC2)nn(-c2ccccc2Cl)c1-c1ccccc1
InChIKey: YZIGARNHZQBJLB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.93, ALogP 4.65, HBA 5, HBD 0, PSA 71.15, QED 0.6
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccccc1
InChIKey: GBQCPBWPELKWOE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 465.35, ALogP 4.41, HBA 5, HBD 1, PSA 79.94, QED 0.62
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCCCC2)nn(-c2ccccc2Br)c1-c1ccccc1
InChIKey: VZLUFDGAEWMBID-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.38, ALogP 5.57, HBA 4, HBD 1, PSA 70.71, QED 0.55
Compound (SMILES): N#Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccccc1
InChIKey: ALUOQYLEURYYTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.33, ALogP 3.98, HBA 6, HBD 1, PSA 103.73, QED 0.61
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2cccc(Br)c2)c1-c1ccccc1
InChIKey: QSCASGULDNMCQE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 465.35, ALogP 4.41, HBA 5, HBD 1, PSA 79.94, QED 0.62
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccc(Br)cc2)c1-c1ccccc1
InChIKey: QSJJAHPXXIEMLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 465.35, ALogP 4.41, HBA 5, HBD 1, PSA 79.94, QED 0.62
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2I)c1-c1ccccc1
InChIKey: YCKWOXSLVHBVIX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 512.35, ALogP 4.25, HBA 5, HBD 1, PSA 79.94, QED 0.53
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2-c2ccccc2)c1-c1ccccc1
InChIKey: DIYUDJTUIZEVQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 462.55, ALogP 5.32, HBA 5, HBD 1, PSA 79.94, QED 0.44
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2F)cc1
InChIKey: GEOLYIQEFDNFIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 434.47, ALogP 3.8, HBA 6, HBD 1, PSA 89.17, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2Br)cc1
InChIKey: ZVRXOXFSMYJETP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 495.38, ALogP 4.42, HBA 6, HBD 1, PSA 89.17, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCCCC3)nn2-c2ccccc2Br)cc1
InChIKey: VCKIDQVWSDVZCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 493.41, ALogP 5.58, HBA 5, HBD 1, PSA 79.94, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2cccc(Br)c2)cc1
InChIKey: LXVHOKDHTVTNLJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 495.38, ALogP 4.42, HBA 6, HBD 1, PSA 89.17, QED 0.57