lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(CCCl)CCCl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DONIJSNWGHAIHE-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 631.5, ALogP 0.69, HBA 11, HBD 5, PSA 200.9, QED 0.19
Compound (SMILES): B[PH](O)(OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIKey: VSKXDHLMCXTMHQ-VTHZCTBJSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Concentration required for calcium mobilization at rat purinergic 2Y1 receptor expressed in HEK 293 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.02
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OOHIOTPBUUPYRI-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 576.59, ALogP -0.75, HBA 12, HBD 5, PSA 210.13, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5ccc(OC)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FNEKIXGYOZPREV-UZNLOIBPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 612.63, ALogP 1.03, HBA 12, HBD 6, PSA 218.92, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC5CCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LVISRGLHFQGQFH-YSPQCQSRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 574.62, ALogP 0.45, HBA 11, HBD 6, PSA 209.69, QED 0.22
Compound (SMILES): CCCCCNS(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: XVWBGEPJQXMTFC-YSPQCQSRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 576.64, ALogP 0.69, HBA 11, HBD 6, PSA 209.69, QED 0.18
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NCC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LAJROYQOKUALFD-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 534.56, ALogP -0.48, HBA 11, HBD 6, PSA 209.69, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(CC)CC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NNAFGTHUVTVGBZ-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 562.61, ALogP 0.26, HBA 11, HBD 5, PSA 200.9, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NCc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CWOFCLDTHQQLNI-UZNLOIBPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 596.63, ALogP 0.7, HBA 11, HBD 6, PSA 209.69, QED 0.16
Compound (SMILES): C=CCN(C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: UXZTXTGBYVLFLC-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 560.59, ALogP 0.03, HBA 11, HBD 5, PSA 200.9, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5ccccn5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GMZSVEGPESZJKL-YSPQCQSRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 583.59, ALogP 0.42, HBA 12, HBD 6, PSA 222.58, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC5CCCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DGSYKWLOYSOBQK-PHTWQSKTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 588.65, ALogP 0.84, HBA 11, HBD 6, PSA 209.69, QED 0.22
Compound (SMILES): CSSC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WBCCRMKAIMYBOV-YNJARDAQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity for human placental S-adenosyl-homocysteine hydrolase
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 329.41, ALogP 0.04, HBA 10, HBD 3, PSA 119.31, QED 0.67
Compound (SMILES): C#C/C=C/[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NORAQAPAOWOYPL-OPNQYSEWSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant Placental Adenosylhomocysteinase
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 287.28, ALogP -0.78, HBA 8, HBD 3, PSA 119.31, QED 0.62
Compound (SMILES): CCCNS(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: SDQKYEZFWVBNCI-VDXVPGQCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 548.58, ALogP -0.09, HBA 11, HBD 6, PSA 209.69, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC(C)(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NMRKWFWLSWYRCH-VDXVPGQCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 562.61, ALogP 0.3, HBA 11, HBD 6, PSA 209.69, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OBANGDGIURMRFI-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 534.56, ALogP -0.52, HBA 11, HBD 5, PSA 200.9, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CC=CC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZEMSZLYGSLKYJV-OFRRTHGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 558.58, ALogP -0.21, HBA 11, HBD 5, PSA 200.9, QED 0.24
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: XSBIOWQBSLLZLW-PHTWQSKTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 586.63, ALogP 0.59, HBA 11, HBD 5, PSA 200.9, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CS)[C@@H](O)[C@H]1O
InChIKey: HLJHWWUZHBUUAC-VTHZCTBJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity for human placental S-adenosyl-homocysteine hydrolase
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.31, ALogP -1.04, HBA 9, HBD 4, PSA 119.31, QED 0.52
Compound (SMILES): B[PH](O)(OC[C@H]1OC(n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIKey: LCMZZOLYZBFHDK-LZGMGDPASA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Concentration required for calcium mobilization at rat purinergic 2Y1 receptor expressed in HEK 293 cells
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 539.46
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KHYJLPTZAVFTQO-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 560.59, ALogP 0.01, HBA 11, HBD 5, PSA 200.9, QED 0.26
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: YMMCGFOMYASSRW-PHTWQSKTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 590.66, ALogP 1.04, HBA 11, HBD 5, PSA 200.9, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@@H](CSSC[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: HYGRWPFOTXXMNB-QMWVPVIVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity for human placental S-adenosyl-homocysteine hydrolase
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 564.61, ALogP -1.55, HBA 18, HBD 6, PSA 238.62, QED 0.11
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CC(=O)OC2CC2(F)F)[C@@H](O)[C@H]1O
InChIKey: ODHODJPPYCXUOZ-QSNMYYONSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental AdoHcy hydrolase
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 371.3, ALogP -0.63, HBA 10, HBD 3, PSA 145.61, QED 0.6
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(C#CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ACFGIYUOTWHCCK-JVPDDODCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 585.62, ALogP 2.22, HBA 10, HBD 5, PSA 172.75, QED 0.19
Compound (SMILES): C[C@@]1(O)[C@@H](CO)OC(n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O
InChIKey: BSUJYKOQGOFUAN-HVDRINOTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): [N-]=[N+]=Nc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)O[C@H]2C(n3c(N=[N+]=[N-])nc4c(N)ncnc43)OC(COP(=O)(O)O[C@H]3C(n4c(N=[N+]=[N-])nc5c(N)ncnc54)O[C@H](CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: SHVMQRXBUZMNLU-YERQZEEXSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1048.7
Compound (SMILES): Nc1ncnc2c1nc(N)n2C1O[C@H](COP(=O)(O)O[C@H]2C(n3c(N)nc4c(N)ncnc43)O[C@H](COP(=O)(O)O[C@H]3C(n4c(N)nc5c(N)ncnc54)O[C@H](COP(=O)(O)O[C@H]4C(n5c(N)nc6c(N)ncnc65)O[C@H](COP(=O)(O)O)[C@H]4O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: VESGXLGTCAYMQV-XQUJPFHHSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1394.91
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCC/N=C(/S)Nc1ccc2c(c1)C(=O)CC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: GQZABZLRWAKBEM-VQNJEBINSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor using [3H]- CHA or [3H]- PIA
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 964.03, ALogP 4.86, HBA 16, HBD 10, PSA 274.9, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: QLSCMEHEXBNFGR-FBEAYKSBSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory activity against Protein kinase C beta isoform (PKC) from pig spleen.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1331.52
Compound (SMILES): C[C@@H](NC(=O)CCNC(=O)CCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: QDXYEHKCQQMPGT-LSDLINHMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory activity against Protein kinase C beta isoform (PKC) from pig spleen.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1431.6
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: HBUMOBPTTFUJHS-FIYJFMLKSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory activity against Protein kinase C beta isoform (PKC) from pig spleen.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1359.58
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: GEZGSPLWPYGLBI-JLANUGQOSA-N
Target: CaM kinase I alpha (SINGLE PROTEIN), Zea mays
UniProt: O04417
Assay: Inhibition of Calcium-dependent protein kinase 1 (CDPK-1) from maize seedlings
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 1019.14
Compound (SMILES): C[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MKVGDINXVXQIHD-OALVHANWSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory activity against Protein kinase C beta isoform (PKC) from pig spleen.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1440.65
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: VPJLJWJUVPAMHK-MOSAXMBESA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory activity against Protein kinase C beta isoform (PKC) from pig spleen.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1401.66
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: SKHJPFQNPQEHHQ-VOMWTDLXSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory activity against Protein kinase C beta isoform (PKC) from pig spleen.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1289.44
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: RQOKDGUOYJQMIS-CUDNWQCBSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory activity against Protein kinase C beta isoform (PKC) from pig spleen.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1275.41
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: RAWZLEKTUTUGLH-PYGBFABJSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory activity against Protein kinase C beta isoform (PKC) from pig spleen.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1303.47
Compound (SMILES): C[C@@H](NC(=O)C(CNC(=O)C(CNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O)C(=O)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: RAUBYAYMEJMYTN-VDLZJJBUSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory activity against Protein kinase C beta isoform (PKC) from pig spleen.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1519.62
Compound (SMILES): C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc([N+](=O)[O-])ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: GHEVDYYDTKNIOJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 485.57, ALogP 4.01, HBA 5, HBD 3, PSA 127.04, QED 0.11
Compound (SMILES): N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)Oc3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: RRIGBJNTHODANE-VNQMUNOFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 525.26, ALogP -0.62, HBA 13, HBD 5, PSA 249.98, QED 0.16
Compound (SMILES): O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1
InChIKey: ULHSSUUXILBBGV-HPFWVBMWSA-N
Target: Small conductance calcium-activated potassium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92952
Assay: Inhibition of hSK1 calcium activated potassium channel (SKCa channel); Range is 1-2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.61, ALogP 5.45, HBA 2, HBD 2, PSA 31.82, QED 0.37
Compound (SMILES): CCN(CC)CC.[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: OFUFRQHIXGKNGF-IAIGYFSYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.18, ALogP -1.3, HBA 10, HBD 5, PSA 246.37, QED 0.15
Compound (SMILES): CC[n+]1ccccc1/C=C1\Sc2ccc(C)cc2N1C.[I-]
InChIKey: UNSCTEHABQTZJS-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.42, ALogP 3.84, HBA 2, HBD 0, PSA 7.12, QED 0.77
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccc([N+](=O)[O-])o4)cc3)sc2cc1OC.[Br-]
InChIKey: PMOXKJULWHKPBM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 453.5, ALogP 4.57, HBA 7, HBD 0, PSA 95.69, QED 0.16
Compound (SMILES): CCCCCCCCCCNCC[C@@H]1NC(=O)CCCCCSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)NC1=O
InChIKey: XSKKXGLKLNTJHH-BEVBOTRVSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P39656
Assay: Inhibition of asparagine-linked glycosylation by oligosaccharyl transferase
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 950.21, ALogP 1.38, HBA 13, HBD 10, PSA 313.32, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCCCCCC(=O)N[C@@H](CCNc2ccc3ccccc3c2)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O)[C@@H](C)O
InChIKey: NZKCEPMFIGVWNO-WRQMKLELSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P39656
Assay: Inhibition of asparagine-linked glycosylation by oligosaccharyl transferase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 936.1, ALogP 0.91, HBA 13, HBD 10, PSA 313.32, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCCCCCC(=O)N[C@@H](CCN)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O)[C@@H](C)O
InChIKey: FXSZAXUTXJSUGY-URZUMTCTSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P39656
Assay: Inhibition of asparagine-linked glycosylation by oligosaccharyl transferase
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 809.94, ALogP -2.39, HBA 13, HBD 10, PSA 327.31, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCCCCCC(=O)N[C@@H](CCNc2ccc3ccccc3c2)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)NCCc1ccc([N+](=O)[O-])cc1)[C@@H](C)O
InChIKey: OFRSKAOJXOQXMN-AIYRVTDDSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P39656
Assay: Inhibition of asparagine-linked glycosylation by oligosaccharyl transferase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 893.08, ALogP 2.06, HBA 12, HBD 9, PSA 270.23, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCCCCCC(=O)N[C@@H](CCN)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)NCCc1ccc([N+](=O)[O-])cc1)[C@@H](C)O
InChIKey: XDZAPABBFPUILV-CZFRDQQTSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P39656
Assay: Inhibition of asparagine-linked glycosylation by oligosaccharyl transferase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 766.92, ALogP -1.25, HBA 12, HBD 9, PSA 284.22, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCCCCCC(=O)N[C@@H](CCNc2cccc3ccccc23)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O)[C@@H](C)O
InChIKey: JJBVLGSKHWJCOJ-WRQMKLELSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P39656
Assay: Inhibition of asparagine-linked glycosylation by oligosaccharyl transferase
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 936.1, ALogP 0.91, HBA 13, HBD 10, PSA 313.32, QED 0.06
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[N+](C)(C)C)C1c1cccc([N+](=O)[O-])c1.[I-]
InChIKey: AYMAQWJAVZVYTJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to calcium channels of rat heart membranes.
Measurement: Ki = 1512 nM (pChEMBL 5.820000171661377)
Descriptors: MW 418.47, ALogP 2.25, HBA 7, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)C1c1cccc([N+](=O)[O-])c1.[I-]
InChIKey: XKIUNKMRICVREO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to calcium channels of rat heart membranes.
Measurement: Ki = 99.2 nM (pChEMBL 7)
Descriptors: MW 502.63, ALogP 4.59, HBA 7, HBD 1, PSA 107.77, QED 0.14
Compound (SMILES): N=C(N)Nc1ccc([N+](=O)[O-])cc1
InChIKey: TYWHSGIYNMFJBG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition against Urokinase-type plasminogen activator
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 180.17, ALogP 0.9, HBA 3, HBD 3, PSA 105.04, QED 0.27
Compound (SMILES): N=C(N)Nc1ccccc1[N+](=O)[O-]
InChIKey: RHZVMRZLWGSBJS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition against Urokinase-type plasminogen activator
Measurement: Ki = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 180.17, ALogP 0.9, HBA 3, HBD 3, PSA 105.04, QED 0.27
Compound (SMILES): O=C(O)C(Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: HJQHTLAEPSKXQJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8896 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.28, ALogP 2.61, HBA 6, HBD 2, PSA 135.61, QED 0.59
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-].[I-].[I-]
InChIKey: TZTXTTSMOXNBKH-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 755.06, ALogP 8.51, HBA 6, HBD 0, PSA 126.9, QED 0.04
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3coc([N+](=O)[O-])c3)cc1)C2.[I-]
InChIKey: QGEMIHJGPCWGMY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 455.51, ALogP 3.76, HBA 7, HBD 0, PSA 95.69, QED 0.28
Compound (SMILES): COc1cc2cc(C(=O)C3CCC[N+](C)(Cc4ccc([N+](=O)[O-])o4)CC3)sc2cc1OC.[I-]
InChIKey: OILDJWRKGGPXJF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 459.54, ALogP 5.05, HBA 7, HBD 0, PSA 91.81, QED 0.21
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: WJMVMWHLQKYMPA-GTBLWOOLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 601.65, ALogP 1.96, HBA 10, HBD 5, PSA 205.4, QED 0.17
Compound (SMILES): Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]
InChIKey: FDSJHYVWUMETJX-UAKXSSHOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Human poliovirus 1 Mahoney
UniProt: P03300
Assay: Binding affinity to poliovirus RNA dependent RNA polymerase
Measurement: Kd = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 528.15, ALogP -2.3, HBA 15, HBD 7, PSA 313.56, QED 0.1
Compound (SMILES): Cc1ccc(NCCCN)c([N+](=O)[O-])c1
InChIKey: FKZUPMCBVURANR-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Inhibition of Tat-mediated transcription of viral promoter in 293 T cells transfected with HIV1 tat by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 1.66, HBA 4, HBD 2, PSA 81.19, QED 0.44
Compound (SMILES): CC(Cl)c1ccc(NCCCN)c([N+](=O)[O-])c1
InChIKey: YDDPGVMQPXDRSI-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Inhibition of Tat-mediated transcription of viral promoter in 293 T cells transfected with HIV1 tat by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 257.72, ALogP 2.66, HBA 4, HBD 2, PSA 81.19, QED 0.36
Compound (SMILES): CCCCCCCOc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: VARRQJYVGSIUHU-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67648
Assay: Binding affinity to Aquifex aeolicus LpxC by isothermal titration calorimetry
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 281.31, ALogP 3.64, HBA 4, HBD 1, PSA 89.67, QED 0.42
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BNDINYCKDZKZEG-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 396.49, ALogP 4.88, HBA 5, HBD 0, PSA 72.68, QED 0.16
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2[N+](=O)[O-])[C@@H](O)[C@H]1O
InChIKey: OCXRXKRXIAIGOE-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 495.43, ALogP -1.37, HBA 14, HBD 4, PSA 234.92, QED 0.22
Compound (SMILES): CCN(CCCCCCNc1ccc(CCc2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIKey: OPZOQOCNMRVIJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 707.06, ALogP 10.48, HBA 6, HBD 2, PSA 49, QED 0.06
Compound (SMILES): COC(=O)c1ccc2c(=O)n(Nc3nc(C)cc(C)n3)[n+](SCc3cccc(Cl)c3)cc2c1
InChIKey: YLBVEDBKVYZZNS-UHFFFAOYSA-O
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.97, ALogP 3.71, HBA 8, HBD 1, PSA 89.99, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(CS[n+]2cc3ccccc3c(=O)n2Nc2ccc(Cl)nn2)cc1
InChIKey: PHNLDPHUDUFGLD-UHFFFAOYSA-O
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.99, ALogP 4.6, HBA 6, HBD 1, PSA 63.69, QED 0.45
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OC[n+]3ccncc3)cc2)C1C(=O)NO
InChIKey: IGNAAIYXKUDSIE-UHUGOGIASA-O
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.47, ALogP -0.18, HBA 7, HBD 3, PSA 132.94, QED 0.33
Compound (SMILES): CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-AJWVYOOVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor was determined by using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): COc1ccc2c(c1F)C[S+]([O-])c1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: ZTHCJOHRDXMFFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 475.45, ALogP 2.97, HBA 6, HBD 1, PSA 110.27, QED 0.46
Compound (SMILES): CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-DIERRCTGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Concentration required to inhibit [3H]YM-09151-2 binding to human D2 dopamine receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: WZXCTCJIJVBAOX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.48, ALogP 5.78, HBA 5, HBD 0, PSA 60.67, QED 0.38
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: QQDXQGDFJZPVRX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 474.5, ALogP 6.34, HBA 5, HBD 0, PSA 60.67, QED 0.34
Compound (SMILES): CC(C)(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: LAHPLBHKJGGIEF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 488.53, ALogP 6.51, HBA 5, HBD 0, PSA 60.67, QED 0.33
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(-c4ccccc4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: GUEIWDLJEBMFMQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 508.52, ALogP 6.88, HBA 5, HBD 0, PSA 60.67, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: JQOXVKXWQCMPRP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 522.55, ALogP 6.81, HBA 5, HBD 0, PSA 60.67, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCCC4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: HZBNGPXKCIHTTC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 515.56, ALogP 5.81, HBA 6, HBD 0, PSA 63.91, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCCCC4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: BSNQJTLXVANSQQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.58, ALogP 6.2, HBA 6, HBD 0, PSA 63.91, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCSC4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: CBDKGOMYQLDSHF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 533.6, ALogP 5.72, HBA 7, HBD 0, PSA 63.91, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(-n4ccnc4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: GRHBEGZXUDYQLG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 498.49, ALogP 5.4, HBA 7, HBD 0, PSA 78.49, QED 0.32
Compound (SMILES): CCCCCCOC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: ZHEHVZXPFVXKEY-MWOZDUBJSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of His-tagged human PDK1 expressed in Sf21 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.62, ALogP 5.61, HBA 7, HBD 2, PSA 94.72, QED 0.22
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: BMGQWWVMWDBQGC-IIFHNQTCSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Binding constant for MAP4K5 kinase domain
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 570.65, ALogP 5.91, HBA 6, HBD 1, PSA 77.73, QED 0.29
Compound (SMILES): CCN(CC)[C@@H]1CCc2cccc(OC)c2C1
InChIKey: FZRSAZJCXVFEPJ-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity at rat 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 233.35, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc2[nH]cc(CCN3CCCC3)c2c1
InChIKey: KAASYKNZNPWPQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity at rat 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2cccc3ccccc23)C1
InChIKey: WNXYNWFSYYZAPJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 301.43, ALogP 4.93, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: USLUKHOTVZTHDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for displacement of [3H]QNB from human Muscarinic m1 receptor in CHO cells.
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 350.42, ALogP 3.04, HBA 4, HBD 1, PSA 65.54, QED 0.9
Compound (SMILES): CCN(CC)CC.Nc1nc(=O)n(C2C=CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)cc1F
InChIKey: FHFKPIMNMYCUIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was tested for inhibitory activity against Recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.16, ALogP 0.43, HBA 10, HBD 5, PSA 220.73, QED 0.26
Compound (SMILES): CCN(CC)CC.Nc1ccn(C2C=CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)c(=O)n1
InChIKey: XQRZNAIWFSXDMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was tested for inhibitory activity against Recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 447.17, ALogP 0.29, HBA 10, HBD 5, PSA 220.73, QED 0.27
Compound (SMILES): CCN(CC)CC.Nc1nc(=O)n([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)cc1F
InChIKey: FHFKPIMNMYCUIH-HHQFNNIRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was tested for inhibitory activity against Recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 465.16, ALogP 0.43, HBA 10, HBD 5, PSA 220.73, QED 0.26
Compound (SMILES): CN(C)CCOC(=O)c1ccc(N)cc1
InChIKey: MXBCQLLLJGRMJI-UHFFFAOYSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 208.26, ALogP 0.99, HBA 4, HBD 1, PSA 55.56, QED 0.59
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCCN3CCCN(C)CCN(C)CCCN(C)CC3)c(F)c2)[C@H]1O
InChIKey: ZTLPOTOZKNJKDE-NDOUMJCMSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 834.2, ALogP 5.84, HBA 11, HBD 1, PSA 98.26, QED 0.18
Compound (SMILES): CN(C)CCOc1ccc(CCc2ccccc2)cc1
InChIKey: MKGYVJCXXURPOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.39, ALogP 3.41, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN(C)CCOc1ccc(CCc2ccccc2)nc1
InChIKey: VMVBOJGAZDHBIO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.38, ALogP 2.81, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): CN(C)CCOc1ccc(/C=C/c2ccccc2)cc1
InChIKey: WGJPQRLFYGWXOB-CMDGGOBGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.8, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CN(C)CCOc1ccc(/C=C/c2ccccc2)nc1
InChIKey: LZUSKESRULUBKF-CMDGGOBGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.36, ALogP 3.19, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CN(C)CCOc1ccccc1
InChIKey: RUHVDRGWCIAFLG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 1.63, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)C[C@H]2O)c(=O)[nH]1
InChIKey: VYKYHNMLALBSPN-OERIEOFYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.16, ALogP -1.59, HBA 9, HBD 5, PSA 197.61, QED 0.35
Compound (SMILES): CCN(CC)CC.Nc1ncnc2ncn([C@H]3C[C@H](O)[C@@H](COS(=O)(=O)NC(=O)c4ccccc4O)O3)c12
InChIKey: GIKYPNJFZDOQQL-LUHWTZLKSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 450.43, ALogP -0.55, HBA 12, HBD 4, PSA 191.78, QED 0.38
Compound (SMILES): CCN(CC)CCCNc1nc2ccccc2c2[nH]c3ccc(OC)cc3c12
InChIKey: HGILUFKJFSZULZ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.5, ALogP 5.02, HBA 4, HBD 2, PSA 53.18, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(NCCCN3CCOCC3)cc(O)c21
InChIKey: RKTZEDQWXDOHSW-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.42, ALogP 2.01, HBA 7, HBD 3, PSA 99.1, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(NCCCN(CCO)CCO)cc(O)c21
InChIKey: PYKCJLACRZVGNR-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.43, ALogP 0.96, HBA 8, HBD 5, PSA 130.33, QED 0.2
Compound (SMILES): Cc1cccc(O)c1C(=O)[C@@H]1[C@H]2CCCN2CC[C@@H]1O
InChIKey: KNWPAVJLJQWJMR-OSAQELSMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor expressed in HEK cell membranes
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 275.35, ALogP 1.73, HBA 4, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): Cc1cccc2c1C(=O)[C@H]1[C@H](CCN3CCC[C@H]13)O2
InChIKey: DXTYYNIKCKARPP-OSAQELSMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor expressed in HEK cell membranes
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 257.33, ALogP 2.42, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Cc1cccc2c1C(=O)C1[C@H]3CCCN3CC[C@H]1O2
InChIKey: DXTYYNIKCKARPP-HNVBAWDGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor expressed in HEK cell membranes
Measurement: IC50 = 86400 nM (pChEMBL 4.059999942779541)
Descriptors: MW 257.33, ALogP 2.42, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): C[C@H]1CC=CC(=O)[C@@H]1C(=O)C[C@H]1CCCN1CCCO
InChIKey: RQOOACKVJJWLLA-WOSRLPQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor expressed in HEK cell membrane
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 279.38, ALogP 1.57, HBA 4, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): Cc1cccc(O)c1C(=O)C1=CCCN2CCC[C@H]12
InChIKey: KNSLYJICIDVPEX-CYBMUJFWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 257.33, ALogP 2.68, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): C[C@H]1CC=CC(=O)[C@@H]1C(=O)C[C@@H]1CCCN1CCCO
InChIKey: RQOOACKVJJWLLA-HEHGZKQESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor expressed in HEK cell membrane
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 279.38, ALogP 1.57, HBA 4, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NC)c1
InChIKey: YRFVHZDICLGQKI-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 459.43, ALogP 5.78, HBA 4, HBD 1, PSA 41.57, QED 0.23