lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC2CCCN2)ncn1
InChIKey: PTTXMHGPBHSAPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 600.65, ALogP 6.69, HBA 8, HBD 4, PSA 108.79, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N[C@H]2CC[C@H](N)CC2)ncn1
InChIKey: REZFVUNAFUHYBW-YHBQERECSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 600.65, ALogP 6.82, HBA 8, HBD 4, PSA 122.78, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NC2CCN(C)CC2)ncn1
InChIKey: QQVLIPDYPZXRET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 600.65, ALogP 6.64, HBA 8, HBD 3, PSA 100, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCc2ccccn2)ncn1
InChIKey: GLYDCPPHXDVIKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 608.63, ALogP 7.19, HBA 8, HBD 3, PSA 109.65, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N2CCOCC2)ncn1
InChIKey: GGEALBVZDVXUND-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.58, ALogP 5.98, HBA 8, HBD 2, PSA 97.2, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1
InChIKey: DUSWCXDALWVDSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 629.69, ALogP 5.8, HBA 9, HBD 3, PSA 103.24, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)ncn1
InChIKey: FILQIUCXPQZUON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 643.72, ALogP 6.19, HBA 9, HBD 3, PSA 103.24, QED 0.16
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@@]1(O)c3ccc4c(c3O[C@@H]21)C=CC(C)(C)O4
InChIKey: CMHGFGMNRHHGSN-UKILVPOCSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Noncompetitive inhibition of Clostridium perfringens neuraminidase
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 406.48, ALogP 4.8, HBA 5, HBD 2, PSA 68.15, QED 0.7
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIKey: AZLNYSCXKUKIRV-JXFKEZNVSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Noncompetitive inhibition of Clostridium perfringens neuraminidase
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 324.38, ALogP 4.22, HBA 4, HBD 2, PSA 58.92, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCO)ncn1
InChIKey: HHVUDVWMACNSOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 547.54, ALogP 5.54, HBA 8, HBD 4, PSA 116.99, QED 0.2
Compound (SMILES): COCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: WLXHZMYOVDOALX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 561.57, ALogP 6.2, HBA 8, HBD 3, PSA 105.99, QED 0.18
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1
InChIKey: SEEFGSATQFGPPG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 7173 nM (pChEMBL 5.139999866485596)
Descriptors: MW 449.52, ALogP 5.01, HBA 7, HBD 3, PSA 110.75, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: OYFMIXVMTCYDNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.57, ALogP 5.83, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: ZVIKAJOZJVAHPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.6, ALogP 6, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIKey: AIWJVLQNYNCDSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 515.54, ALogP 6.4, HBA 5, HBD 1, PSA 62.53, QED 0.28
Compound (SMILES): COc1ccc2c(c1CC=C(C)C)O[C@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@@]21O
InChIKey: OOAXWUFECWLVEQ-IZZNHLLZSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Noncompetitive inhibition of Clostridium perfringens neuraminidase
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 422.52, ALogP 5.13, HBA 5, HBD 2, PSA 68.15, QED 0.65
Compound (SMILES): Cc1c(C)n(C[C@H]2C[C@@H]2C)c2c(OCc3ccc(F)cc3)nncc12
InChIKey: NXPLYKRKIFPEOA-BLLLJJGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 339.41, ALogP 4.42, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(OC(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: GLDQJVYQRVZJIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 501.5, ALogP 5.3, HBA 8, HBD 3, PSA 119.98, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: JCBOASBUXVOTSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 514.39, ALogP 5.46, HBA 7, HBD 3, PSA 110.75, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: LAXDODUPLVBDLC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.49, ALogP 5.72, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: PEZXRLMFGPTMLG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.94, ALogP 5.36, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)cc1
InChIKey: MZPDPRITYJNRSG-ZEQRLZLVSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.57, ALogP 4.72, HBA 7, HBD 1, PSA 69.79, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)c1
InChIKey: KZXMFJORGLUXJN-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 364.83, ALogP 5.15, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C
InChIKey: PBDWKKSYCSLCRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 525.03, ALogP 5.45, HBA 6, HBD 3, PSA 95.17, QED 0.24
Compound (SMILES): Cc1cccc(C)c1COc1cccn2c(C)c(C)nc12
InChIKey: ZZHNYWHADLVCEP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 280.37, ALogP 4.15, HBA 3, HBD 0, PSA 26.53, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nccn2c(C)c(C)cc12
InChIKey: QWOUZMOGMXMQHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 279.39, ALogP 4.18, HBA 3, HBD 1, PSA 29.33, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1
InChIKey: DXZISSBXMPGCOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 465.52, ALogP 4.71, HBA 8, HBD 3, PSA 119.98, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: UCLFQWJFRASMCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 5512 nM (pChEMBL 5.260000228881836)
Descriptors: MW 435.49, ALogP 4.7, HBA 7, HBD 3, PSA 110.75, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cnccc23)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: RLIRAMLOVOAWPN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 7613 nM (pChEMBL 5.119999885559082)
Descriptors: MW 486.54, ALogP 5.25, HBA 8, HBD 3, PSA 123.64, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: QCKKIWHJTVEYAZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.52, ALogP 3.8, HBA 8, HBD 4, PSA 153.84, QED 0.29
Compound (SMILES): c1ccc2sc(NCCc3ccc(NC4=NCCS4)cc3)nc2c1
InChIKey: FTGKJTDOICYFTN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]pig PPY from human NPY5 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.5, ALogP 4.47, HBA 6, HBD 2, PSA 49.31, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: CDDJNPZYBJNIRP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 539.01, ALogP 4.44, HBA 7, HBD 3, PSA 104.4, QED 0.29
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: ZFGXZJKLOFCECI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.79, ALogP 4.91, HBA 4, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: WZOVTPHXONVIIJ-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 429.47, ALogP 4.75, HBA 6, HBD 2, PSA 76.72, QED 0.46
Compound (SMILES): Cc1cc2c(cc1C)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1C(c1ccco1)N2
InChIKey: BRSQCQHAQUNBOC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.51, ALogP 4.42, HBA 7, HBD 1, PSA 74.1, QED 0.43
Compound (SMILES): O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1
InChIKey: ZWVCUFJZBBAOFI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 440.84, ALogP 4.38, HBA 6, HBD 2, PSA 84.73, QED 0.48
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3[nH]ncc3c2)ncn1
InChIKey: HAKUBDUVAGUCGC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in human U20S cells assessed as receptor internalization by green fluorescent protein reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 350.43, ALogP 3.23, HBA 5, HBD 2, PSA 86.8, QED 0.68
Compound (SMILES): Oc1ccc(Nc2nc(-c3cccs3)cs2)cc1
InChIKey: CYHUWUQCNGKSKF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 274.37, ALogP 4.32, HBA 5, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): [Br-].[Br-].c1cc[n+](Cc2ccc3ccc(C[n+]4ccccc4)cc3c2)cc1
InChIKey: WDZXKHVHUIYWOJ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE after 5 mins by noncompetitive Lineweaver-Burke plot analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.42, ALogP 3.51, HBA 0, HBD 0, PSA 7.76, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: AAEBDTFRJJEIJL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465.92, ALogP 4.52, HBA 8, HBD 1, PSA 98.48, QED 0.41
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12
InChIKey: KRKDQSSYLDUOBP-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human MDA-MB-468 cells assessed as phosphorylation-mediated nuclear translocation of GFP-tagged FKHRL1 by fluorescence microscopy
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 432.48, ALogP 4.39, HBA 6, HBD 3, PSA 92.51, QED 0.42
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: MLBSVOUQVBGEQL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.4, ALogP 5.41, HBA 4, HBD 2, PSA 45.15, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: STFZQXRQDWXSGW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 279.3, ALogP 3.36, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccco2)n1)C1CC1
InChIKey: YMPAJVHRFFHIEA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 305.34, ALogP 3.75, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncn2)c(-c2ccco2)n1)C1CC1
InChIKey: QLBNYHQORUEQJE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 306.32, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: RPGZQOOZHIEPJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.42, ALogP 1.65, HBA 6, HBD 4, PSA 103.59, QED 0.46
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1NS(=O)(=O)c2ccccc2C1O
InChIKey: NIXRJYAVIHNUGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.34, ALogP 3.99, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Br)c(-c2ccco2)n1)C1CC1
InChIKey: VBLOVSRAUWMBNG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 307.15, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): N#Cc1ccc(NC(=O)C2CC2)nc1-c1ccco1
InChIKey: RWRIELQWXMXMNH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 253.26, ALogP 2.56, HBA 4, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2Cl)c(-c2ccco2)n1)C1CC1
InChIKey: NAEQLYJGLPELMV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 1866 nM (pChEMBL 5.730000019073486)
Descriptors: MW 339.78, ALogP 4.41, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: BRTIFMBVAUCZIX-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human MDA-MB-468 cells assessed as phosphorylation-mediated nuclear translocation of GFP-tagged FKHRL1 by fluorescence microscopy
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 418.45, ALogP 4.08, HBA 6, HBD 3, PSA 92.51, QED 0.44
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: XPPKIHZJFAAJLB-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.47, ALogP 4.31, HBA 5, HBD 3, PSA 80.04, QED 0.54
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CC3)ccc2-c2ccncc2)o1
InChIKey: RVEDTGRGNVIZKZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 319.36, ALogP 4.06, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cncs2)n1)C1CC1
InChIKey: RBIFOILYUCIGQJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 4851 nM (pChEMBL 5.309999942779541)
Descriptors: MW 322.39, ALogP 3.62, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=c1[nH]c(=O)c2cc(-c3ccncn3)c(-c3ccco3)nc2[nH]1
InChIKey: VYTAHRSDFGGCON-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 307.27, ALogP 1.33, HBA 6, HBD 2, PSA 117.53, QED 0.58
Compound (SMILES): COCCCNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: GAXILAKHCIFTTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.96, ALogP 3.83, HBA 8, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CC3CCC2C3)cc1
InChIKey: BXRHLCBIHHQPHK-CVVYKNHESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.58, ALogP 3.62, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1
InChIKey: APHXKHUFVKITGC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 4.43, HBA 2, HBD 1, PSA 56.41, QED 0.54
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@@H](C)C3)cc2)c1
InChIKey: YNLYAYGRKYOTBJ-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@H](C)C3)cc2)c1
InChIKey: YNLYAYGRKYOTBJ-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccccc2F)n1)C1CC1
InChIKey: QUVRBMYDRIIHLI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 333.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cccc(F)c2)n1)C1CC1
InChIKey: XTKWYENKGIRGAI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC(=O)NCCNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: LIILEQHUPAOYBP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.96, ALogP 2.93, HBA 8, HBD 2, PSA 118.35, QED 0.41
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: UPQNBHKMICCAIA-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.51, ALogP 5.72, HBA 3, HBD 1, PSA 65.64, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(-c2ccncc2)c(-c2cccc(F)c2)n1
InChIKey: NTDOSIOCCLEQMK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 307.33, ALogP 3.91, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2cc(Cl)ccc23)cc1
InChIKey: CYNGGCKWFXVKRR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 477.98, ALogP 4.94, HBA 7, HBD 1, PSA 89.25, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)C3)cc1
InChIKey: DJLICOBFOFJIQN-YIONKMFJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 323.46, ALogP 2.66, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: WBICJTMCMWVMAJ-XYPWUTKMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 337.49, ALogP 3.31, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: MYYHPWVXRPLYMD-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.51, ALogP 5.84, HBA 2, HBD 1, PSA 56.41, QED 0.39
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cccc(F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: LGKIWGDJKNJYMG-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: GGUUYQBMWBFCFQ-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 4.82, HBA 2, HBD 1, PSA 56.41, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIKey: WGTCBXOFOSMWEQ-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: WKDFOVDLOVYRAJ-JDXGNMNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.63, ALogP 6.4, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): Cc1nc2cc(C[C@H](C)CN3C[C@@H]4CCCC[C@@H]4[C@H](C(=O)N4CCN(c5ccc(F)c(F)c5)CC4)C3)ccc2o1
InChIKey: ORWKFKYYOVHTJR-FOEQRGQYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF-14 from rat cortex membrane SST2 receptor
Measurement: Kd = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 550.69, ALogP 5.68, HBA 5, HBD 0, PSA 52.82, QED 0.4
Compound (SMILES): C[C@@H](Cc1ccc2nsnc2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1.O=C(O)/C=C/C(=O)O
InChIKey: IZJQLAVGJBYCQR-BDQNSCOVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF-14 from rat cortex membrane SST2 receptor
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 553.72, ALogP 5.24, HBA 6, HBD 0, PSA 52.57, QED 0.42
Compound (SMILES): COc1ccc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1.O=C(O)/C=C/C(=O)O
InChIKey: SCJCAKLZCWCCCO-HTCZGZADSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF-14 from rat cortex membrane SST2 receptor
Measurement: Kd = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 526.67, ALogP 4.63, HBA 5, HBD 0, PSA 48.91, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H](C)CN2C[C@H]3CCCC[C@H]3[C@@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1.O=C(O)/C=C/C(=O)O
InChIKey: SCJCAKLZCWCCCO-RQBPHLKLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF-14 from rat cortex membrane SST2 receptor
Measurement: Kd = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 526.67, ALogP 4.63, HBA 5, HBD 0, PSA 48.91, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)(C(F)(F)F)C3)cc1
InChIKey: SOHYBDTYIFJMLR-VMZNBEPHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 391.46, ALogP 3.59, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): COC1(C(F)(F)F)C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: KKHHXBXVLWYZEV-MVVMVCHASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 405.48, ALogP 4.25, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3F)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: MESZSUFNQDICOD-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: ZMAZHOAGBMLOSO-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.96, ALogP 5.48, HBA 2, HBD 1, PSA 56.41, QED 0.44
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3C(F)(F)F)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: CZUGKEKGXKWONC-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.51, ALogP 5.84, HBA 2, HBD 1, PSA 56.41, QED 0.39
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIKey: LADSERODBYZUAW-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 5.13, HBA 2, HBD 1, PSA 56.41, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccccn4)c3o2)cc(OC)c1OC
InChIKey: DEDZRYZURNCPPC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 377.4, ALogP 4.66, HBA 7, HBD 1, PSA 78.64, QED 0.52
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccccc4)c3o2)cc(OC)c1OC
InChIKey: VCWXWVQQCDUJCG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 376.41, ALogP 5.26, HBA 6, HBD 1, PSA 65.75, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4cccc(Cl)c4)c3o2)cc(OC)c1OC
InChIKey: FZAGFNHIURVENH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.86, ALogP 5.92, HBA 6, HBD 1, PSA 65.75, QED 0.43
Compound (SMILES): COc1ccc(-c2cccc3nc(Nc4cc(OC)c(OC)c(OC)c4)oc23)cc1
InChIKey: XYSGFDULUQQBMY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 5.27, HBA 7, HBD 1, PSA 74.98, QED 0.45
Compound (SMILES): O=S1(=O)N(CCN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c2cccc3c2N1CCC3
InChIKey: BJIPVHLRWSDKOS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.56, ALogP 3.91, HBA 3, HBD 1, PSA 59.65, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@@H](C)C3)cc2)cc1
InChIKey: ZALZZXXESRJJEH-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: MIJPHKXHAZCAQK-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.51, ALogP 5.72, HBA 3, HBD 1, PSA 65.64, QED 0.38
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: KFUNLUIORXHBPH-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc5ncccc5c4)c3o2)cc(OC)c1OC
InChIKey: VVOLBRCSXARCDJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.46, ALogP 5.81, HBA 7, HBD 1, PSA 78.64, QED 0.37
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4cccc(NS(C)(=O)=O)c4)c3o2)cc(OC)c1OC
InChIKey: XZUACEBPSMDTSG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 469.52, ALogP 4.64, HBA 8, HBD 2, PSA 111.92, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc(NS(C)(=O)=O)cc4)c3o2)cc(OC)c1OC
InChIKey: JRRYENJTDMKDRR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.52, ALogP 4.64, HBA 8, HBD 2, PSA 111.92, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3o2)cc(OC)c1OC
InChIKey: RGJMICFWNAVTAA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.53, ALogP 4.74, HBA 8, HBD 1, PSA 95.29, QED 0.4
Compound (SMILES): CC(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIKey: JXYSKVHDCDWOKI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.39, ALogP 4.31, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc(CN5CCOCC5)cc4)c3o2)cc(OC)c1OC
InChIKey: OTGRWCKXTPMAJC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 475.55, ALogP 5.1, HBA 8, HBD 1, PSA 78.22, QED 0.38
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3o2)cc1
InChIKey: YHHXQBNEOPDJIV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.53, ALogP 4.41, HBA 6, HBD 1, PSA 87.91, QED 0.46
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2cc(Cl)ccc23)cc1
InChIKey: USVKRQOVITXFAQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499, ALogP 3.03, HBA 8, HBD 1, PSA 123.55, QED 0.45
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)N(C)C
InChIKey: MBBPTMKXDHVDSS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.55, ALogP 5.36, HBA 6, HBD 1, PSA 70.84, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)cc1C
InChIKey: JPVQJSNRDPPJID-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.53, ALogP 5.02, HBA 6, HBD 2, PSA 79.63, QED 0.39
Compound (SMILES): Cc1cc(-c2cccc3nc(Nc4ccc(N5CCN(C)CC5)cc4)oc23)ccc1C(=O)N1CCOCC1
InChIKey: LFIZDKRIFIBADR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.63, ALogP 4.77, HBA 7, HBD 1, PSA 74.08, QED 0.41
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)NCCCN(C)C
InChIKey: CCYLXRZCCYTEPD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 563.65, ALogP 5.34, HBA 7, HBD 2, PSA 82.87, QED 0.25
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1cccc([N+](=O)[O-])c1)Nc1ccccc1-3
InChIKey: GJCXYXVZACAMCV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 479.5, ALogP 4.12, HBA 8, HBD 1, PSA 104.1, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2cc(Cl)ccc23)cc1C
InChIKey: SSVJUEGVVUMQMV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499, ALogP 3.08, HBA 8, HBD 1, PSA 123.55, QED 0.46
Compound (SMILES): Cc1cc(O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: ZFOJVKYNXYNDCO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 380.49, ALogP 4.29, HBA 5, HBD 2, PSA 78.35, QED 0.73
Compound (SMILES): Cc1cc(O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1
InChIKey: BGHQPXFERWTACA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 326.4, ALogP 3.49, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): CN1c2ccc(OC(=O)NC3CCCCC3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: SRVYFUQBPJZPMS-BDYUSTAISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 433.6, ALogP 5.09, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CN1c2ccc(OC(=O)NCC3CCCCC3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: OSMWANBXVVPETF-XCZPVHLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.62, ALogP 5.34, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIKey: NDFXSHIIGXVOKT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDC2 using biotin histone H1 peptide substrate after 1 hr by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.32, ALogP 4.25, HBA 9, HBD 4, PSA 160.57, QED 0.16