lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC2CCCC(N3CCCC3)C1CN2Cc1ccccc1
InChIKey: XSQRHBCVIUUUJP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 486.49, ALogP 5.27, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN2CC[C@@H](N3CCCC3)[C@H]1C2
InChIKey: FUZIOWPRBHSDET-QZTJIDSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.33, ALogP 2.92, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN2CC[C@H](N3CCCC3)[C@H]1C2
InChIKey: FUZIOWPRBHSDET-ZWKOTPCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 382.33, ALogP 2.92, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CCCc1cc(OC2CCCCC2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: GYMUSJRQCDBZCQ-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 483.63, ALogP 6.22, HBA 6, HBD 1, PSA 73.86, QED 0.38
Compound (SMILES): CCCc1cc(OC2CCCCCC2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIKey: VSCDIBRPSQPEET-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 497.66, ALogP 6.61, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(/C(CC)=N\O)c1O
InChIKey: JLVVAYSKHQLKES-PLRJNAJWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 466, ALogP 5.77, HBA 6, HBD 3, PSA 99.35, QED 0.12
Compound (SMILES): O=C1NC(=O)[C@H](c2cccc(OCCCOc3ccc(Oc4ccccc4)cc3)c2)S1
InChIKey: BTMVNTBNPIYHBM-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 435.5, ALogP 5.35, HBA 6, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): CCCc1cc(OC2CCCC2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIKey: BZLTUCWBZRKZHF-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.6, ALogP 5.83, HBA 6, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIKey: NZYHLAMYTIOUFJ-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 491.61, ALogP 6.69, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CCCc1cc(Oc2ccc(C(C)C)cc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIKey: WHRFBVLXQHYSAS-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 519.66, ALogP 7.43, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): CCCc1cc(C(=O)c2ccc(Cl)cc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIKey: KNXZBQQFZRNCJT-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 524.04, ALogP 6.4, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): CCCc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIKey: LMAJEKVRQYZKMQ-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 533.69, ALogP 7.6, HBA 6, HBD 1, PSA 73.86, QED 0.26
Compound (SMILES): CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIKey: JLAXJZRUAXLLMT-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.59, ALogP 6.32, HBA 7, HBD 1, PSA 90.66, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: QZUYYCLWMJYSQX-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 533.69, ALogP 7.5, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): CCCc1cc(C(=O)C2CCCCC2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: DSILKMLNLQMKEG-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 495.64, ALogP 6.27, HBA 6, HBD 1, PSA 81.7, QED 0.29
Compound (SMILES): CCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: AVJJHRSFYPNIRZ-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 479.64, ALogP 6.86, HBA 5, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: AHEXZGKRUXYNQR-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 553.68, ALogP 7.97, HBA 6, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1
InChIKey: RKCQYASPVGXAQL-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIKey: UJHOOSFHNXHHKX-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 481.66, ALogP 6.63, HBA 5, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIKey: BSYLKYWBLKSLBJ-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.03, ALogP 6.96, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(CC(C)(C)C(=O)O)cc1
InChIKey: CUGANKZNPVCXMD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 480.58, ALogP 7.07, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CCCc1cc(C2CCCCC2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIKey: AGIZWZHGBUGOHX-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 467.63, ALogP 6.56, HBA 5, HBD 1, PSA 64.63, QED 0.4
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: BEESZPXMMFEPAP-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): CCCc1cc(C2CCCCC2)ccc1OCCCOc1cccc([C@H]2OC(=O)NC2=O)c1
InChIKey: MRLDFFLOSKOQSJ-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 451.56, ALogP 5.84, HBA 5, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: BYFIJPNXLIWWPM-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc([C@H]2OC(=O)NC2=O)c1
InChIKey: MGGDNQNEQAXVQA-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIKey: UMCOHKMLPVPQBF-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.58, ALogP 6.01, HBA 7, HBD 2, PSA 94.09, QED 0.32
Compound (SMILES): CCCc1cc(C2CCCCCC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIKey: PXPRUWKPZYWZRO-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.59, ALogP 6.23, HBA 5, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: RHXBMPROSWDTQC-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 526.05, ALogP 7.27, HBA 6, HBD 1, PSA 73.86, QED 0.27
Compound (SMILES): CCCc1cc(C2CCC(=O)CC2)ccc1OCCCOc1cccc([C@H]2OC(=O)NC2=O)c1
InChIKey: HXGDAZUUMWWNJY-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 465.55, ALogP 5.02, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIKey: TVEAXARFLUXLEB-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 509.6, ALogP 6.75, HBA 6, HBD 1, PSA 73.86, QED 0.29
Compound (SMILES): Cc1ccc(OCCCOc2ccc(CCC(=O)O)cc2)c(Cl)c1
InChIKey: BEBBFBSZPRQNMH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 348.83, ALogP 4.51, HBA 3, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CCCc1cc([C@H]2CC[C@H](O)CC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIKey: OPQJUFLWHVVYLE-PZGSVQSZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 467.56, ALogP 4.81, HBA 6, HBD 2, PSA 94.09, QED 0.49
Compound (SMILES): CCCc1cc(C2CCC(F)(F)CC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIKey: NSYZQVZYLLYVJH-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 487.54, ALogP 6.09, HBA 5, HBD 1, PSA 73.86, QED 0.41
Compound (SMILES): CCCc1cc(C2CCC(C)(C)CC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIKey: FROPLQNRWKTHEE-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 479.62, ALogP 6.48, HBA 5, HBD 1, PSA 73.86, QED 0.39
Compound (SMILES): CCCc1cc(C2CCOCC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIKey: IWNZFRIMIJVODM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 453.54, ALogP 4.69, HBA 6, HBD 1, PSA 83.09, QED 0.53
Compound (SMILES): CC[C@](C)(Cc1ccc(OCCCOc2ccc(C3CCCCC3)cc2Cl)cc1)C(=O)O
InChIKey: NGDLNDXURJLNCZ-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 1851 nM (pChEMBL 5.730000019073486)
Descriptors: MW 459.03, ALogP 7.28, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): CC(C)C1=CC(C)(C)Oc2cc(OCCCOc3ccc(CC(C)(C)C(=O)O)cc3)c(Cl)cc21
InChIKey: ZPBUQVNZUSWBAE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.04, ALogP 7.05, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): CC1(C)C=C(c2cccc(C(F)(F)F)c2)c2ccc(OCCCOc3ccc(CC(C)(C)C(=O)O)cc3)cc2O1
InChIKey: FTGQWQSVJNWEEF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 1845 nM (pChEMBL 5.730000019073486)
Descriptors: MW 554.61, ALogP 7.81, HBA 4, HBD 1, PSA 64.99, QED 0.26
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: ZNLPWBJCSSSCCR-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 477.58, ALogP 6.3, HBA 6, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1
InChIKey: LOLZZGVVIXBCSY-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.58, ALogP 6.3, HBA 6, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: VGZODMCYFLMFCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in human HepG2 cells by PPRE-luciferase reporter gene assay
Measurement: EC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.54, ALogP 3.35, HBA 6, HBD 1, PSA 118.05, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)O)n(-c3ccccn3)c2-c2ccc(OC)cc2)cc1
InChIKey: AAOMTCRNGRTIQQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in human HepG2 cells by PPRE-luciferase reporter gene assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 447.52, ALogP 4.8, HBA 7, HBD 1, PSA 86.47, QED 0.39
Compound (SMILES): N=C(N)C1CC1
InChIKey: FXFPOKGPAPEJNE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 84.12, ALogP 0.33, HBA 1, HBD 2, PSA 49.87, QED 0.35
Compound (SMILES): N=C(N)C1CCC1
InChIKey: YRTJYDRUQDCJKA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 98.15, ALogP 0.72, HBA 1, HBD 2, PSA 49.87, QED 0.37
Compound (SMILES): N=C(N)C1CCCCN1
InChIKey: VUFZBKQYVPXHGQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 127.19, ALogP 0.06, HBA 2, HBD 3, PSA 61.9, QED 0.34
Compound (SMILES): N=C(N)C1CCCNC1
InChIKey: VUABPLGJPNFBHR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 127.19, ALogP -0.08, HBA 2, HBD 3, PSA 61.9, QED 0.34
Compound (SMILES): N=C(N)C1CCNCC1
InChIKey: CEQUIOLAKNWNOW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 127.19, ALogP -0.08, HBA 2, HBD 3, PSA 61.9, QED 0.34
Compound (SMILES): N=C(N)C1CCCO1
InChIKey: OUAFMLDGDMRISR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 114.15, ALogP 0.1, HBA 2, HBD 2, PSA 59.1, QED 0.37
Compound (SMILES): N=C(N)C1CCCS1
InChIKey: YKPCUROJISUIBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 130.22, ALogP 0.82, HBA 2, HBD 2, PSA 49.87, QED 0.41
Compound (SMILES): N=C(N)C1CCCN1
InChIKey: SYERHLYFHUKCKP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 113.16, ALogP -0.33, HBA 2, HBD 3, PSA 61.9, QED 0.32
Compound (SMILES): N=C(N)C1C=CCN1
InChIKey: BPWCPNGTHAAMLW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 111.15, ALogP -0.55, HBA 2, HBD 3, PSA 61.9, QED 0.24
Compound (SMILES): N=C(N)[C@H]1CCN1
InChIKey: JQAXMIRHPUQOBI-GSVOUGTGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 99.14, ALogP -0.72, HBA 2, HBD 3, PSA 61.9, QED 0.3
Compound (SMILES): N=C(N)[C@@H]1CCN1
InChIKey: JQAXMIRHPUQOBI-VKHMYHEASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 99.14, ALogP -0.72, HBA 2, HBD 3, PSA 61.9, QED 0.3
Compound (SMILES): N=C(N)C1CNC1
InChIKey: AEXLMEHPCRNKTC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 99.14, ALogP -0.86, HBA 2, HBD 3, PSA 61.9, QED 0.3
Compound (SMILES): N=C(N)[C@H]1CCCN1
InChIKey: SYERHLYFHUKCKP-SCSAIBSYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 113.16, ALogP -0.33, HBA 2, HBD 3, PSA 61.9, QED 0.32
Compound (SMILES): N=C(N)[C@@H]1CCCN1
InChIKey: SYERHLYFHUKCKP-BYPYZUCNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 113.16, ALogP -0.33, HBA 2, HBD 3, PSA 61.9, QED 0.32
Compound (SMILES): O=C1Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2N1
InChIKey: YVPUSKFBJNVTFX-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 374.44, ALogP 5.01, HBA 3, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): c1ccc(C2CC(n3ccnc3)c3ccc4ccccc4c3O2)cc1
InChIKey: WEFIEUNJRSOGIZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 326.4, ALogP 5.15, HBA 3, HBD 0, PSA 27.05, QED 0.51
Compound (SMILES): Oc1ccc(C2CC(n3ccnc3)c3ccc4ccccc4c3O2)cc1
InChIKey: LMFAEPJNNLMYSN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 342.4, ALogP 4.86, HBA 4, HBD 1, PSA 47.28, QED 0.57
Compound (SMILES): N#Cc1ccc(C2CC(n3ccnc3)c3ccc4ccccc4c3O2)cc1
InChIKey: DUNNACINMFVVPI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.41, ALogP 5.02, HBA 4, HBD 0, PSA 50.84, QED 0.51
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)C4CNCC(C3)N4)cc2)c(Cl)c1
InChIKey: VKBBVOVNGWGZCA-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 620.62, ALogP 6.65, HBA 5, HBD 2, PSA 62.83, QED 0.25
Compound (SMILES): CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: HMXUWQWZWZLSAO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 480.69, ALogP 3.95, HBA 6, HBD 3, PSA 103.04, QED 0.28
Compound (SMILES): CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCCOC)c2cccc(Cl)c2)C1
InChIKey: LGUUOHMUYOBFQP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 508.15, ALogP 5.32, HBA 4, HBD 3, PSA 73.83, QED 0.33
Compound (SMILES): CCCCNC(=O)C(CC(=O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: AZRPRQTZEDQUGX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 728.01, ALogP 5.11, HBA 7, HBD 4, PSA 167.19, QED 0.14
Compound (SMILES): CCCCNC(=O)C(C)CC(O)C(N)CC(C)(C)CC(=O)N1CC(C(=O)OC)Cc2ccccc21
InChIKey: VROPGBJWKDHPPG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 489.66, ALogP 2.8, HBA 6, HBD 3, PSA 121.96, QED 0.31
Compound (SMILES): CCCCNC(=O)C(C)CC(O)C(N)CC(CNC(=O)c1cccc(OCCCOC)c1)C(C)C
InChIKey: MLNLAFLMEAXSGF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 493.69, ALogP 3.12, HBA 6, HBD 4, PSA 122.91, QED 0.23
Compound (SMILES): CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(O)C(O)C1CC1
InChIKey: UXIGZRQVLGFTOU-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 630.85, ALogP 3.1, HBA 7, HBD 5, PSA 161.48, QED 0.2
Compound (SMILES): CCCCNC(=O)C(C)CC(O)C(N)CC(C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: XZLFXZZCYRJLTI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.68, ALogP 4.5, HBA 6, HBD 3, PSA 106.58, QED 0.22
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNCC2COC2=CC3C(=CC=CN3CCCO)C=C2)cc1
InChIKey: BSWXEYZBVSQHOV-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 587.72, ALogP 3.96, HBA 8, HBD 2, PSA 92.73, QED 0.3
Compound (SMILES): COc1ccc(CNCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: NNXKOOIDENOEBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 365.2 nM (pChEMBL 6.440000057220459)
Descriptors: MW 419.57, ALogP 5.11, HBA 5, HBD 2, PSA 55.41, QED 0.45
Compound (SMILES): COc1ccc(CNCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: HAKBJGAKWDBTMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 104.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 433.6, ALogP 5.5, HBA 5, HBD 2, PSA 55.41, QED 0.39
Compound (SMILES): Oc1ccc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: RVKMKRMWBALNOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 403.57, ALogP 5.58, HBA 4, HBD 3, PSA 57.18, QED 0.39
Compound (SMILES): COc1cc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: OVTLONNJDJOPJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 433.6, ALogP 5.59, HBA 5, HBD 3, PSA 66.41, QED 0.34
Compound (SMILES): Oc1ccc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: SBZRQYNEDCHZSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 7.48 nM (pChEMBL 8.130000114440918)
Descriptors: MW 431.62, ALogP 6.36, HBA 4, HBD 3, PSA 57.18, QED 0.29
Compound (SMILES): COc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: SHCXTXHQPNUEGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 461.65, ALogP 6.37, HBA 5, HBD 3, PSA 66.41, QED 0.26
Compound (SMILES): COc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1O
InChIKey: XZXYFTUBAUFZMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 491.68, ALogP 6.38, HBA 6, HBD 3, PSA 75.64, QED 0.23
Compound (SMILES): Oc1cccc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: MFONRPQRCLNWME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.62, ALogP 6.36, HBA 4, HBD 3, PSA 57.18, QED 0.29
Compound (SMILES): Oc1ccccc1CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RGFFJLGDSFNWLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 431.62, ALogP 6.36, HBA 4, HBD 3, PSA 57.18, QED 0.29
Compound (SMILES): COc1ccc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: GIOQDSMKIHQZEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.65, ALogP 6.66, HBA 4, HBD 2, PSA 46.18, QED 0.29
Compound (SMILES): c1ccc2c(NCCCCCCCCNCc3ccc4c(c3)OCO4)c3c(nc2c1)CCCC3
InChIKey: XAQVPOOZPPHYOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 459.63, ALogP 6.38, HBA 5, HBD 2, PSA 55.41, QED 0.31
Compound (SMILES): c1ccc2c(NCCCCCCCCNCc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: AHEFUMNZCIRKDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 416.61, ALogP 6.05, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccncc1
InChIKey: DPSOIKALXFWJTR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 430.6, ALogP 5.69, HBA 4, HBD 2, PSA 66.91, QED 0.38
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cc(C)ccc3C)cccc2c1N
InChIKey: NTSIBLRVVRGOLO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 334.42, ALogP 3.64, HBA 4, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): COc1ccc(OC)c(-c2cccc3c(N)c(C(=O)NC4CC4)nnc23)c1
InChIKey: YVAHCWLEKOONFT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 364.41, ALogP 2.79, HBA 6, HBD 2, PSA 99.36, QED 0.72
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cc(OC)ccc3OC)cccc2c1N
InChIKey: NVWCZRPXYVDQEE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABA-A alpha1 (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 366.42, ALogP 3.04, HBA 6, HBD 2, PSA 99.36, QED 0.7
Compound (SMILES): COc1ccc(OC)c(-c2cccc3c(N)c(C(=O)NC4CCC4)nnc23)c1
InChIKey: QWWZARYPNGYPLG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.43, ALogP 3.18, HBA 6, HBD 2, PSA 99.36, QED 0.71
Compound (SMILES): CCNC(=O)c1nnc2c(-c3cc(OC)ccc3OC)cccc2c1N
InChIKey: WFCALMPXVKUYLO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 352.39, ALogP 2.65, HBA 6, HBD 2, PSA 99.36, QED 0.73
Compound (SMILES): COc1ccc(OC)c(-c2cccc3c(N)c(C(=O)NC(C)C)nnc23)c1
InChIKey: YTPPBAYYHIGVLQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 366.42, ALogP 3.03, HBA 6, HBD 2, PSA 99.36, QED 0.72
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cnc(OC)nc3OC)cccc2c1N
InChIKey: MMBJQNHQQHDAKU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 368.4, ALogP 1.83, HBA 8, HBD 2, PSA 125.14, QED 0.67
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cnccc3OC)cccc2c1N
InChIKey: VHGIDFXNMYWNMX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 337.38, ALogP 2.42, HBA 6, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cc(C)ccc3OC)cccc2c1N
InChIKey: GTGGDPMSPFTXEJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 350.42, ALogP 3.34, HBA 5, HBD 2, PSA 90.13, QED 0.74
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N
InChIKey: KYDURMHFWXCKMW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABA-A alpha1 (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 354.39, ALogP 3.17, HBA 5, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): O=c1c2ccccc2nnn1CCN1CCN(c2cccc3ccccc23)CC1
InChIKey: JQQXUGWNTUCGOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat frontal cortical homogenates after 15 mins
Measurement: Ki = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 385.47, ALogP 2.77, HBA 6, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): O=c1c2ccccc2nnn1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: VTPLXEUSMDJJMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 399.5, ALogP 3.16, HBA 6, HBD 0, PSA 54.26, QED 0.52
Compound (SMILES): O=c1c2ccccc2nnn1OCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: GTEJVFXEOPITIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenates after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.2, HBA 7, HBD 0, PSA 63.49, QED 0.51
Compound (SMILES): O=c1c2ccccc2nnn1OCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: DMXFORFTCSBZNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenates after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 2.59, HBA 7, HBD 0, PSA 63.49, QED 0.45
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: XVVQTXOUNBDUSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 417.51, ALogP 2.7, HBA 5, HBD 0, PSA 53.09, QED 0.55
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: RUFAUUMYKFPZQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 0.293 nM (pChEMBL 9.529999732971191)
Descriptors: MW 431.54, ALogP 3.09, HBA 5, HBD 0, PSA 53.09, QED 0.4
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1
InChIKey: AAKZKXONERDTDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenates after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 3.26, HBA 5, HBD 1, PSA 67.55, QED 0.3
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccccn1
InChIKey: YWTAKDXVVAFCSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 398.51, ALogP 3.26, HBA 5, HBD 1, PSA 67.55, QED 0.3
Compound (SMILES): NCC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIKey: LJKUWGLQYXGUBX-NEPJUHHUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 207.27, ALogP 1.84, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CNCC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIKey: XOUAHCDKUNMPLM-OLZOCXBDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 221.3, ALogP 2.1, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CN(C)CC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIKey: IGVOGMNWIBGCRX-KGLIPLIRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 235.33, ALogP 2.44, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): c1ccc(CNCC[C@@H]2CCO[C@H](c3ccccc3)O2)cc1
InChIKey: JLNLKCUPVSEAMW-MOPGFXCFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 297.4, ALogP 3.67, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): NCC[C@@H]1CCOC(c2ccccc2)(c2ccccc2)O1
InChIKey: CQKOQFUYMKVUOD-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.04, HBA 3, HBD 1, PSA 44.48, QED 0.94
Compound (SMILES): CNCC[C@@H]1CCOC(c2ccccc2)(c2ccccc2)O1
InChIKey: UZWYTWLBCCZCKK-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.3, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CN(C)CC[C@@H]1CCOC(c2ccccc2)(c2ccccc2)O1
InChIKey: HUUYKROBFWYDKH-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 311.43, ALogP 3.64, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): c1ccc(CNCC[C@@H]2CCOC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: XUODIYLJFSKPDU-XMMPIXPASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 373.5, ALogP 4.87, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): CC[C@@]1(c2ccccc2)OCC[C@@H](CCN)O1
InChIKey: NNHCRVIMTXXWIF-ZIAGYGMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 235.33, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): CC[C@@]1(c2ccccc2)OCC[C@@H](CCNC)O1
InChIKey: HMAADEFXIZTOAG-HUUCEWRRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 249.35, ALogP 2.66, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CC[C@@]1(c2ccccc2)OCC[C@@H](CCN(C)C)O1
InChIKey: OUCHKVDZABORQN-HZPDHXFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 263.38, ALogP 3.01, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CC[C@@]1(c2ccccc2)OCC[C@@H](CCNCc2ccccc2)O1
InChIKey: HSDJKXKQVVQRKG-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.45, ALogP 4.23, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): NCC[C@@H]1CCOC2(O1)C1CC3CC(C1)CC2C3
InChIKey: YUAWOUDSFVMGIZ-DUTNFGBUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 251.37, ALogP 2.29, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): NCCC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIKey: OCEQACROYVKLBC-OLZOCXBDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 221.3, ALogP 2.23, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): CNCCC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIKey: VHMOMQNESQLELI-KGLIPLIRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 235.33, ALogP 2.49, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): CN(C)CCC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIKey: NJXMZJKKFDXHRC-CABCVRRESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 249.35, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.8