lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(Cl)ccc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: NJSZUNHOUCPFFE-DQEYMECFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 533.03, ALogP 6.14, HBA 6, HBD 2, PSA 96.55, QED 0.3
Compound (SMILES): Cc1ccc2[nH]c(N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3OC(=O)c3cccc(-c4ccc(F)cc4)c3)nc2c1
InChIKey: LKALTXCRGLVBNB-UIOOFZCWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 530.6, ALogP 5.93, HBA 6, HBD 2, PSA 96.55, QED 0.31
Compound (SMILES): Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ncccc43)cc2)n1
InChIKey: CNSHDLBOTBCRRM-GMAHTHKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.52, ALogP 3.52, HBA 6, HBD 2, PSA 84.97, QED 0.51
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIKey: IHYUWEFWDRDISB-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 415.5, ALogP 3.3, HBA 6, HBD 2, PSA 84.97, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc3ncccc3c2)c2cccnc12
InChIKey: NZABUGASWCRVSP-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 400.48, ALogP 3.67, HBA 5, HBD 2, PSA 80.04, QED 0.55
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-n3cc(-c4ccncc4)cn3)cc2)c2cccnc12
InChIKey: SPYKOYGHUURXMU-BDYUSTAISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 492.58, ALogP 4.37, HBA 7, HBD 2, PSA 97.86, QED 0.37
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-c3cncnc3)cc2)c2cccnc12
InChIKey: FHNVPCGJXBZXLW-GMAHTHKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.51, ALogP 3.57, HBA 6, HBD 2, PSA 92.93, QED 0.51
Compound (SMILES): N#Cc1ccc(Cn2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c3ncccc32)cc1
InChIKey: WJPWIRPWKGFXST-ICSRJNTNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 374.44, ALogP 2.99, HBA 5, HBD 2, PSA 90.94, QED 0.73
Compound (SMILES): O=C(N[C@H]1CCOC[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIKey: SLELEIAPYGGKBT-FPOVZHCZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 417.47, ALogP 2.15, HBA 7, HBD 2, PSA 94.2, QED 0.52
Compound (SMILES): CN(C)C(=O)CNC(=O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIKey: FVRDVPWXXJTFKT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 402.46, ALogP 2.09, HBA 6, HBD 1, PSA 85.05, QED 0.54
Compound (SMILES): O=C(NC[C@@H]1CCCO1)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIKey: SFRBLETWXOYWNV-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 401.47, ALogP 3.18, HBA 6, HBD 1, PSA 73.97, QED 0.54
Compound (SMILES): O=C(N[C@H]1CC[C@H](CO)CC1)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIKey: BOWRUUROEQIHPK-MXVIHJGJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 429.52, ALogP 3.55, HBA 6, HBD 2, PSA 84.97, QED 0.49
Compound (SMILES): Cn1ccc(NC(=O)c2cn(Cc3ccc(-n4cccn4)cc3)c3cccnc23)n1
InChIKey: DHRDIENMVNDVSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 397.44, ALogP 3.26, HBA 7, HBD 1, PSA 82.56, QED 0.49
Compound (SMILES): O=C(NCC1(O)CCC1)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIKey: UBLVCMJAWALPPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.47, ALogP 2.92, HBA 6, HBD 2, PSA 84.97, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2ccccc12
InChIKey: DOTYFYMBJHPLRJ-UPVQGACJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 414.51, ALogP 3.91, HBA 5, HBD 2, PSA 72.08, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1nn(Cc2ccc(-n3cccn3)cc2)c2ccccc12
InChIKey: GNBKYZIQFMCDSH-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.5, ALogP 3.3, HBA 6, HBD 2, PSA 84.97, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1nn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIKey: LZSDKRWJHHWPBL-ICSRJNTNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 416.49, ALogP 2.7, HBA 7, HBD 2, PSA 97.86, QED 0.52
Compound (SMILES): Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC[C@@H]4O)c4ncccc43)cc2)n1
InChIKey: FQGJDGJXEZTKDW-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 431.5, ALogP 2.36, HBA 7, HBD 2, PSA 94.2, QED 0.51
Compound (SMILES): Cc1ccc2c(n1)c(C(=O)N[C@H]1CCOC[C@@H]1O)cn2Cc1ccc(-c2ccn(C)n2)cc1
InChIKey: LFFQWOVZSJTNST-GMAHTHKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 445.52, ALogP 2.67, HBA 7, HBD 2, PSA 94.2, QED 0.49
Compound (SMILES): Cc1cnc2c(C(=O)N[C@H]3CCOC[C@@H]3O)cn(Cc3ccc(-c4ccn(C)n4)cc3)c2c1
InChIKey: KVQORSXENRCARW-GMAHTHKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 445.52, ALogP 2.67, HBA 7, HBD 2, PSA 94.2, QED 0.49
Compound (SMILES): Cc1ccnc2c(C(=O)N[C@H]3CCOC[C@@H]3O)cn(Cc3ccc(-c4ccn(C)n4)cc3)c12
InChIKey: DSAMNLHUPHEPGE-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.52, ALogP 2.67, HBA 7, HBD 2, PSA 94.2, QED 0.49
Compound (SMILES): O=C(N[C@H]1CCOC[C@@H]1O)c1cn(Cc2ccc(-c3cc[nH]n3)cc2)c2cccnc12
InChIKey: DVQIVEMLCDIXIH-FPOVZHCZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 417.47, ALogP 2.35, HBA 6, HBD 3, PSA 105.06, QED 0.46
Compound (SMILES): CN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIKey: AWBQGALJVKBYPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 618.71, ALogP 5.11, HBA 8, HBD 2, PSA 99.57, QED 0.31
Compound (SMILES): CN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(Cl)c(NC(=O)c5cc6c(s5)CCCC6)c4Cl)cn(C)c3=O)cc2)C1=O
InChIKey: ZCVYIHRVDJPYRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 651.62, ALogP 6.14, HBA 8, HBD 2, PSA 99.57, QED 0.26
Compound (SMILES): Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)ccc(F)c1NC(=O)c1cc2c(s1)CCCC2
InChIKey: RKROEMYBMQHKQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 614.75, ALogP 5.28, HBA 8, HBD 2, PSA 99.57, QED 0.31
Compound (SMILES): Cc1ccc(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)c(F)c1NC(=O)c1cc2c(s1)CCCC2
InChIKey: SNGYBTZSHDKBLP-LJAQVGFWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 614.75, ALogP 5.28, HBA 8, HBD 2, PSA 99.57, QED 0.31
Compound (SMILES): Cc1ccc(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)c(F)c1NC(=O)c1cc2c(s1)CCCC2
InChIKey: SNGYBTZSHDKBLP-GDLZYMKVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 614.75, ALogP 5.28, HBA 8, HBD 2, PSA 99.57, QED 0.31
Compound (SMILES): CN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(Cl)c(NC(=O)c5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIKey: OILKPXUBRGRVPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 635.17, ALogP 5.62, HBA 8, HBD 2, PSA 99.57, QED 0.29
Compound (SMILES): Cc1ccc(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)c(Cl)c1NC(=O)c1cc2c(s1)CCCC2
InChIKey: MFGLLIAYPYACQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 631.2, ALogP 5.79, HBA 8, HBD 2, PSA 99.57, QED 0.28
Compound (SMILES): Cc1ccc(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)c(C)c1NC(=O)c1cc2c(s1)CCCC2
InChIKey: SMVYUVVBZSDULV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 610.78, ALogP 5.45, HBA 8, HBD 2, PSA 99.57, QED 0.3
Compound (SMILES): Cc1c(NC(=O)c2cc3ccccc3s2)cccc1-c1cc(Nc2cc3n(n2)CCN(C)C3)c(=O)[nH]n1
InChIKey: IJRFZGHNQDHMLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in Balb/c mouse B cells assessed as inhibition of anti-IgM-stimulated CD86 expression by flow cytometry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 511.61, ALogP 4.6, HBA 8, HBD 3, PSA 107.94, QED 0.32
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ccccc2s1
InChIKey: MZSDTUIZKGUVHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in Balb/c mouse B cells assessed as inhibition of anti-IgM-stimulated CD86 expression by flow cytometry
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 529.6, ALogP 4.74, HBA 8, HBD 3, PSA 107.94, QED 0.3
Compound (SMILES): CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6ccccc6s5)c4F)n[nH]c3=O)cc2C1
InChIKey: HJGDHPGHCPMSNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in Balb/c mouse B cells assessed as inhibition of anti-IgM-stimulated CD86 expression by flow cytometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 533.56, ALogP 4.57, HBA 8, HBD 3, PSA 107.94, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c(C)c1NC(=O)c1cc2ccccc2s1
InChIKey: YVDMQSQHLIBTLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in Balb/c mouse B cells assessed as inhibition of anti-IgM-stimulated CD86 expression by flow cytometry
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 525.64, ALogP 4.91, HBA 8, HBD 3, PSA 107.94, QED 0.3
Compound (SMILES): O=C1c2nnn(-c3cnccn3)c2CCN1Cc1cccc(C(F)(F)F)c1Cl
InChIKey: MBJZMFALJKMUMO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.77, ALogP 2.93, HBA 6, HBD 0, PSA 76.8, QED 0.67
Compound (SMILES): Clc1ccc(OCCCCCN2CCCCC2)cc1
InChIKey: CISLNJILBFCUJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.83, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CC1CCCN(CCCCCOc2ccc(Cl)cc2)C1
InChIKey: GPTIYOZHRGPQPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 23610 nM (pChEMBL 4.630000114440918)
Descriptors: MW 295.85, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CC1CCN(CCCCCOc2ccc(Cl)cc2)CC1
InChIKey: OZPNEALQKHYBAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.85, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Clc1ccc(OCCCCCN2CCCCCC2)cc1
InChIKey: GRIAEUIELDSSBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.85, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): Clc1cccc(OCCCCCCN2CCCCC2)c1
InChIKey: LXKXCCJFOWBMCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 18570 nM (pChEMBL 4.730000019073486)
Descriptors: MW 295.85, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CC1CCCN(CCCCCCOc2cccc(Cl)c2)C1
InChIKey: WBOGZBAYZRFZSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CC1CCN(CCCCCCOc2cccc(Cl)c2)CC1
InChIKey: UPPYCJOYNPALJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Clc1cccc(OCCCCCCN2CCCCCC2)c1
InChIKey: QDDJKEVJOXDPMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Clc1ccc(OCCCCCCN2CCCCC2)cc1
InChIKey: SASRGIJMOUBETC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.85, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc(Cl)cc2)C1
InChIKey: LDQMGOJCUMEESA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CC1CCN(CCCCCCOc2ccc(Cl)cc2)CC1
InChIKey: QOQMTYKSXCQWFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Clc1ccc(OCCCCCCN2CCCCCC2)cc1
InChIKey: BFIRIFRGFKIGFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Clc1cccc(OCCCCCCCN2CCCCC2)c1
InChIKey: INFPAWWZLAODKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CC1CCCN(CCCCCCCOc2cccc(Cl)c2)C1
InChIKey: QVTJBLMDJBZOAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC1CCN(CCCCCCCOc2cccc(Cl)c2)CC1
InChIKey: YSGPRIFLIJFIDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Clc1cccc(OCCCCCCCN2CCCCCC2)c1
InChIKey: ZIDOLPDWARBWCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 323.91, ALogP 5.55, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): Clc1ccc(OCCCCCCCN2CCCCC2)cc1
InChIKey: BNRCWTHOFLFDDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CC1CCCN(CCCCCCCOc2ccc(Cl)cc2)C1
InChIKey: KCDBGISMCSMDRJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC1CCN(CCCCCCCOc2ccc(Cl)cc2)CC1
InChIKey: XPZSFEKMWDEMKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Clc1ccc(OCCCCCCCN2CCCCCC2)cc1
InChIKey: RIFYNBIQUGNAIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 323.91, ALogP 5.55, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): CC[N+]1(CC)CCN(c2ccccc2)CC1
InChIKey: UWKHRAOGECLHFC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response administered for 12 secs followed by washout period for 181 secs by voltage clamp technique
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 219.35, ALogP 2.36, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COc1ccc2ncc(F)c(CC(=O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: XKNSPXKTXJXTPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 507.52, ALogP 2.49, HBA 9, HBD 2, PSA 124.56, QED 0.5
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](OC)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: QPSASROYWRAKFK-HTFLBPPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 523.57, ALogP 2.93, HBA 9, HBD 2, PSA 116.72, QED 0.46
Compound (SMILES): COc1ccc2ncc(F)c(CC(OCCO)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: JYAXIFARIIREEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 553.59, ALogP 2.3, HBA 10, HBD 3, PSA 136.95, QED 0.34
Compound (SMILES): COc1ccc2ncc(F)c(CC(OCC(=O)O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: RLOHBNCVBSQIDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 567.57, ALogP 2.39, HBA 10, HBD 3, PSA 154.02, QED 0.33
Compound (SMILES): COc1ccc2ncc(F)c(CC(F)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: ZFUZSVJLUSECGZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 511.53, ALogP 3.26, HBA 8, HBD 2, PSA 107.49, QED 0.5
Compound (SMILES): COc1ccc2ncc(F)c(CC(N)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: FZUPRLOBRQXBKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch express assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.55, ALogP 2.24, HBA 9, HBD 3, PSA 133.51, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c(CC(NOC(C)=O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: OQOSAVZSBSPTOZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 566.59, ALogP 2.35, HBA 11, HBD 3, PSA 145.82, QED 0.33
Compound (SMILES): COc1ccc2ncc(F)c(CC(NS(C)(=O)=O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: JQEWMOLPADBTGH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 586.65, ALogP 1.84, HBA 10, HBD 3, PSA 153.66, QED 0.34
Compound (SMILES): COc1ccc2ncc(F)c(C/C(=N\O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: XBKXMNKOELLBBC-FMFFXOCNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 522.54, ALogP 2.75, HBA 10, HBD 3, PSA 140.08, QED 0.24
Compound (SMILES): COc1ccc2ncc(F)c(C/C(=N/O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: XBKXMNKOELLBBC-UCMJSZAQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 522.54, ALogP 2.75, HBA 10, HBD 3, PSA 140.08, QED 0.24
Compound (SMILES): CO/N=C(/Cc1c(F)cnc2ccc(OC)nc12)C12CCC(NCc3ccc4c(n3)NC(=O)CO4)(CC1)CO2
InChIKey: WYKRQYUZOGWAJD-ZXSNDDASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 536.56, ALogP 2.92, HBA 10, HBD 2, PSA 129.08, QED 0.33
Compound (SMILES): COc1ccc2ncc(F)c(CC(C)(O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: IXDHNCBZKJXEII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 523.57, ALogP 2.67, HBA 9, HBD 3, PSA 127.72, QED 0.43
Compound (SMILES): COc1ccc2ncc(F)c(CC(O)(C(F)(F)F)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: OFTJRQHPTNKRRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 577.54, ALogP 3.21, HBA 9, HBD 3, PSA 127.72, QED 0.36
Compound (SMILES): COc1ccc2ncc(F)c(C(=O)CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: BKDPVDLFRZUFJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch express assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 507.52, ALogP 2.95, HBA 9, HBD 2, PSA 124.56, QED 0.46
Compound (SMILES): COc1ccc2ncc(F)c(C(O)CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: HPPWFRFBBQNSJX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 509.54, ALogP 2.8, HBA 9, HBD 3, PSA 127.72, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c(C(C)(O)CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: WAYVWGLGIVGTMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 523.57, ALogP 2.97, HBA 9, HBD 3, PSA 127.72, QED 0.43
Compound (SMILES): COc1ccc2ncc(F)c(C(CO)CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: LLJHFOUBOYXNFM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 523.57, ALogP 2.84, HBA 9, HBD 3, PSA 127.72, QED 0.41
Compound (SMILES): CCOC(=O)C(CC12CCC(NCc3ccc4c(n3)NC(=O)CO4)(CC1)CO2)c1c(F)cnc2ccc(OC)nc12
InChIKey: UEZIYLVGDRBFHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 565.6, ALogP 3.41, HBA 10, HBD 2, PSA 133.79, QED 0.37
Compound (SMILES): COc1ccc2ncc(F)c(C(CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)C(=O)O)c2n1
InChIKey: NLCSRLLEEMVJKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 537.55, ALogP 2.93, HBA 9, HBD 3, PSA 144.79, QED 0.39
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: VDBQAWTZKCCZBV-RAFORSMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 525.54, ALogP 1.77, HBA 10, HBD 4, PSA 147.95, QED 0.36
Compound (SMILES): COc1ccc2ncc(F)c([C@H](O)[C@@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: VDBQAWTZKCCZBV-LOQCDPMQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 525.54, ALogP 1.77, HBA 10, HBD 4, PSA 147.95, QED 0.36
Compound (SMILES): COc1ccc2ncc(F)c([C@H]3OC(=O)O[C@@H]3C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: RQJYUMODSOHFKA-JIRKYJOESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 551.53, ALogP 2.95, HBA 11, HBD 2, PSA 143.02, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c([C@@H]3OC(=O)O[C@H]3C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: RQJYUMODSOHFKA-SRZRKRBTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 551.53, ALogP 2.95, HBA 11, HBD 2, PSA 143.02, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(N(C)C)cc3)nc2c1
InChIKey: ZPBDYWBATZCPHK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (13 to 319 residues) using human p53 derived peptides as substrate incubated for 45 mins by fluorescence assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 309.37, ALogP 3.47, HBA 4, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(N4CCCCC4)cc3)nc2c1
InChIKey: RHCRUCFKSJDMPS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (13 to 319 residues) using human p53 derived peptides as substrate incubated for 45 mins by fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.43, ALogP 4.4, HBA 4, HBD 1, PSA 58.22, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(N4CCOCC4)cc3)nc2c1
InChIKey: IMKTXHFRKFJLHT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal GST-tagged SIRT1 (193 to 741 residues) using human p53 derived peptides as substrate incubated for 45 mins by fluorescence assay
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 351.41, ALogP 3.24, HBA 5, HBD 1, PSA 67.45, QED 0.73
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIKey: RPNLKHSBSLHOSQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPAR-gamma receptor by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.32, ALogP 2.02, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): N#Cc1ccc(OCCN(CCOc2ccc(C#N)cc2)c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: QGYGWUGNRLSVOA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPAR-gamma receptor by FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 521.53, ALogP 3.14, HBA 8, HBD 2, PSA 144.55, QED 0.31
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(N(CCOCc3ccccc3)CCOCc3ccccc3)cc2)C(=O)N1
InChIKey: KWKIJTAQBFVTQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPAR-gamma receptor by FRET assay
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 499.57, ALogP 3.68, HBA 6, HBD 2, PSA 96.97, QED 0.22
Compound (SMILES): COc1ccc(COCCN(CCOc2ccccn2)c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: UFVZJXHDOXRCBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPAR-gamma receptor by FRET assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 516.55, ALogP 2.94, HBA 8, HBD 2, PSA 119.09, QED 0.21
Compound (SMILES): COc1ccc(COCCN(CCOCc2ccc(OC)cc2)c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: FNDYSBXMQXZNQW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPAR-gamma receptor by FRET assay
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 559.62, ALogP 3.69, HBA 8, HBD 2, PSA 115.43, QED 0.17
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(N(CCOc3ccc([N+](=O)[O-])cc3)CCOc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIKey: HACPZHVCCHDPTG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPAR-gamma receptor by FRET assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 561.51, ALogP 3.22, HBA 10, HBD 2, PSA 183.25, QED 0.14
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(N(CCO)CCOC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)N1
InChIKey: MYRYNNRIXZGZFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPAR-gamma receptor by FRET assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 561.64, ALogP 4.24, HBA 6, HBD 3, PSA 107.97, QED 0.14
Compound (SMILES): O=S1(c2ccccc2)=NC(=S)Nc2ccccc21
InChIKey: JUIVJWBDXPKTJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 274.37, ALogP 3.28, HBA 2, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CCOC1(c2ccccc2)c2cc(Cl)ccc2NC(=O)N1C
InChIKey: CCRFIOFFGAXDSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 316.79, ALogP 4.05, HBA 2, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): C#CC1(C2CC2)c2cc(Cl)ccc2NC(=O)N1C
InChIKey: RYAIGLAQMMFJFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 260.72, ALogP 3.06, HBA 1, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): C[C@@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIKey: UZQLDBWLAOCBOO-YMWZRXTESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 345.75, ALogP 4.42, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(C)=CCN1C(C)C(=O)Nc2ccc(Cl)cc2S1(=O)=O
InChIKey: HSQCGPKTHGZLMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.82, ALogP 2.64, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIKey: MKWAVIYAYROLPX-ZANVPECISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 265.7, ALogP 2.11, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): C=CCC[C@]12C[C@@]1(C(=O)OCC)C(=O)Nc1ccc(Br)cc12
InChIKey: ATXSRWHPTOHHAY-SJORKVTESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 364.24, ALogP 3.56, HBA 3, HBD 1, PSA 55.4, QED 0.49
Compound (SMILES): CCCCC[C@]12C[C@@]1(C(=O)OCC)C(=O)Nc1ccc(Br)cc12
InChIKey: FLGARVIJXJZDND-MSOLQXFVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.28, ALogP 4.17, HBA 3, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): O=C1OCc2cc(-c3ccc(-c4ccccc4)s3)ccc21
InChIKey: FHXCKAKIBCYHMZ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 292.36, ALogP 4.75, HBA 3, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): Cc1ccccc1-c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIKey: FZSWMJCZDUKOJP-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.39, ALogP 5.06, HBA 3, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): Cc1cccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)c1
InChIKey: OSHXZPQKEWZFKU-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.39, ALogP 5.06, HBA 3, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIKey: FVBHYOFELSBJGG-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.39, ALogP 5.06, HBA 3, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): O=C1OCc2cc(-c3ccc(-c4ccccc4Cl)s3)ccc21
InChIKey: JFIVHKDKRSEPCB-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.8, ALogP 5.41, HBA 3, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): O=C1OCc2cc(-c3ccc(-c4cccc(Cl)c4)s3)ccc21
InChIKey: HRJSSDVVADUXFO-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.8, ALogP 5.41, HBA 3, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): O=C1OCc2cc(-c3ccc(-c4ccc(Cl)cc4)s3)ccc21
InChIKey: KITODVRKZFWQJW-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.8, ALogP 5.41, HBA 3, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): COc1ccccc1-c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIKey: AKZQICOFXKTAFL-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.39, ALogP 4.76, HBA 4, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): COc1cccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)c1
InChIKey: WWDZZGXYQBFRFI-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.39, ALogP 4.76, HBA 4, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIKey: WYKQCDRHVVQRCI-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 322.39, ALogP 4.76, HBA 4, HBD 0, PSA 35.53, QED 0.65