lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DTZFZFKFFYBRDA-DLYMLRSUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 575.81, ALogP 4.83, HBA 6, HBD 3, PSA 126.92, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MNGFBHCFZCPARZ-VQRJQWSISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.84, ALogP 6.29, HBA 7, HBD 2, PSA 119.58, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: CQXRTKBYRVZTBV-ARFZLCBFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 564.76, ALogP 4.82, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WIANOJVADOLZRK-JVDWIWGTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 604.84, ALogP 5.26, HBA 8, HBD 3, PSA 139.81, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: ABBCMBBANAHHAL-SMTBRVHZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 658.84, ALogP 4.87, HBA 10, HBD 1, PSA 159.79, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QHBHZWRZXZZJCT-YEKNAYPMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: KDXMUMLDJCGNGB-SPAMUSSJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 562.77, ALogP 3.65, HBA 6, HBD 5, PSA 149.95, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WIANOJVADOLZRK-ILJBZDTOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 604.84, ALogP 5.26, HBA 8, HBD 3, PSA 139.81, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)OCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VBIBKJSPRVWRRO-DRYHQTNHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 561.79, ALogP 4.78, HBA 6, HBD 3, PSA 126.92, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: DRVXAGNIOSMQGU-UOULVGPNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 635.62, ALogP 5.04, HBA 6, HBD 2, PSA 140.47, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)Nc1ccccc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: QCIIIFHWHZDXDJ-ATYPZEKHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 556.73, ALogP 4.27, HBA 6, HBD 2, PSA 140.47, QED 0.54
Compound (SMILES): C[C@H](CCC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: LKSXHMUNXAGAJV-KLCXKRNQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 584.81, ALogP 1.93, HBA 9, HBD 4, PSA 168.1, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1I)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VRVCVXOXTSOROA-IAUMGMEGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 672.67, ALogP 5.28, HBA 5, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): CCC[C@@H]1C2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]2[C@@H]1O
InChIKey: CBWIQESKAAPFPL-VZEOLMJCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against Farnesoid X receptor (FXR)
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.66, ALogP 5.5, HBA 3, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VOJOOGPALCATLT-VLFRDNTJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV -1 Integrase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 767.88, ALogP 12.75, HBA 4, HBD 4, PSA 115.06, QED 0.17
Compound (SMILES): CCCCCCCC[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: HVVJNCKRHAIERU-GDILPITCSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibitory concentration against type-3 17-beta-HSD expressed in HEK293 cells
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 402.66, ALogP 7.08, HBA 2, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): C[C@]12CC[C@](O)(C3CCCCC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OQRFDBKHTMVKBO-VOTDOTPFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibitory concentration against type-3 17-beta-HSD expressed in HEK293 cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 372.59, ALogP 5.91, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CCC(C)[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: HIGRNMBHEGUXBW-XQBUTOGESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibitory concentration against type-3 17-beta-HSD expressed in HEK293 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 346.56, ALogP 5.38, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SMEROWZSTRWXGI-JRPABRAKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition constant at a concentration of 5 uM on rat DNA polymerase beta as a function of template primer dose
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@H](CC(O)CC(O)CC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)C(C)(C)C)[C@]12C.[Na+]
InChIKey: KPBHQDPBKPRQHK-UQXDZCGUSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was evaluated for Inhibition of rat hepatic microsomal HMG-CoA reductase.
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 566.78, ALogP 4.16, HBA 7, HBD 5, PSA 144.52, QED 0.28
Compound (SMILES): CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)C(C#N)C[C@]5(C)[C@H]3CC[C@]12C
InChIKey: ZBTXSCNVEPQBSY-OUPIOHOXSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 371.48, ALogP 3.41, HBA 5, HBD 0, PSA 79.69, QED 0.52
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](OC(=O)CCNC(=O)CCCCC5SCC6NC(=O)NC65)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VLCDTUQNYBBMQZ-UZZKUTSWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibitory effect on the activity of rat DNA polymerase beta was determined by inhibitory dose curves
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 673.96, ALogP 6.29, HBA 6, HBD 4, PSA 133.83, QED 0.1
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](OC(=O)CCNC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC65)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CNHZQNCLFFVYSU-JPKVSJQQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibitory effect on the activity of rat DNA polymerase beta was determined by inhibitory dose curves
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 787.12, ALogP 6.97, HBA 7, HBD 5, PSA 162.93, QED 0.05
Compound (SMILES): C[C@@H]1C[C@@]2(C)[C@H](C/C1=N/OCCN)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZFFZVVHQWUFDAX-NEPKHDNPSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Inhibitory activity against Na+/K+ ATPase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.53, ALogP 3.35, HBA 5, HBD 1, PSA 81.75, QED 0.61
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6nc7ccccc7c(=O)n6cc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: VHQMKHZWPNFWGE-ZTKUAPLSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.61, ALogP 4.56, HBA 5, HBD 1, PSA 67.49, QED 0.39
Compound (SMILES): CC(O)(c1ccncc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OJZNTJDEURTIGT-HOPWJSNVSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltransferase (24-SMT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.87
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QMQKZUNDPJSAQO-FDKCXYOGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV -1 Integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 725.79, ALogP 11.72, HBA 4, HBD 4, PSA 115.06, QED 0.2
Compound (SMILES): CC(CCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DZYBUBMYCKMAMW-RGGZHTDJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV -1 Integrase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 719.69, ALogP 10.94, HBA 4, HBD 4, PSA 115.06, QED 0.22
Compound (SMILES): CCC(=O)N1CCCCC1C(C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SDDAUTZIHMYSJR-PNBKRWQLSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltransferase (24-SMT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 573.98
Compound (SMILES): CC(O)(C1CCCNC1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GKFMYDYALVUXPQ-IJXGXAHRSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltransferase (24-SMT)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.65, ALogP 4.76, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): CCCC(=O)N(CC1C2CC3CC(C2)CC1C3)C[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: FMLAZXDKWZPGBA-XGRJEXFOSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Concentration to inhibit 50% activity of the Type-3 17-beta- hydroxysteroid dehydrogenase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 537.83, ALogP 7.03, HBA 3, HBD 1, PSA 57.61, QED 0.4
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DEVJQRDKXPFPPJ-JRARSMPTSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.69, ALogP 6.08, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IHWVNKFFPAUIBB-NAADWKJOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.62, ALogP 5.72, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C=O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ABXCABAFMUGXHR-YAVATZFESA-N
Target: Gamma-aminobutyric acid receptor subunit gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23574
Assay: In vitro for inhibition of [35S]TBPS binding in rat brain cortical membranes in the presence of 5 uM GABA in two-component inhibition curve
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.63, ALogP 5.83, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): CC(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=[N+]=[N-])C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MLPGZRVFTNWGPH-FYXUHXEDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Apparent inhibitory activity against rat prostatic Steroid 5-alpha-reductase type I
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.53, ALogP 4.12, HBA 2, HBD 1, PSA 73.7, QED 0.6
Compound (SMILES): CC(O)(c1ccncc1Cl)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PSFZJORHXRNDIL-GAEMRWNASA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltransferase (24-SMT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.05, ALogP 5.96, HBA 3, HBD 2, PSA 53.35, QED 0.61
Compound (SMILES): C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)[C@H](F)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZQZFTIODRGJPCF-DNDDDHSWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 15110 nM (pChEMBL 4.820000171661377)
Descriptors: MW 410.57, ALogP 4.43, HBA 3, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): CC(O)(c1cccnc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CPFRYINYUBIIDM-MJLBDNEPSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltransferase (24-SMT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.87
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BJUAIMKVAAEGKG-NAADWKJOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.64, ALogP 5.6, HBA 3, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DKPMWHFRUGMUKF-DNDDDHSWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AVXKGWPADKOCLK-BPBIIOAFSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibitory concentration against human DNA polymerase alpha incubated with 0.05 units
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.61, ALogP 5.9, HBA 2, HBD 2, PSA 57.53, QED 0.63
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: IPHMACNTNTZLSQ-DKPKANTASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 431.66, ALogP 5.99, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)[C@@H](F)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZQZFTIODRGJPCF-RYDNADLWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.57, ALogP 4.43, HBA 3, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): CCCC[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: OGWVYTLFOOSLFA-KKZRBTOZSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of type-3 17 beta-hydroxysteroid dehydrogenase expressed in HEK293 cells at 37 degree C pH7.4 
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 346.56, ALogP 5.52, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCO[C@]1(Cc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: TXSSZDWFIBTUCV-ZJVUCHRGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of type-3 17 beta-hydroxysteroid dehydrogenase expressed in HEK293 cells at 37 degree C pH7.4 
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 408.63, ALogP 6.62, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): C[C@H](CCNC(=O)OC1CCCCC1)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DZRWNPGFCICGRH-ZUZZXIJVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 489.74, ALogP 6.06, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(CCC(=O)NCCO[C@@H]3CC[C@]4(C)[C@H](C3)C[C@H](O)[C@@H]3[C@@H]4C[C@@H](O)[C@]4(C)[C@H]3CC[C@H]4[C@@H](C)CCC(=O)O)cc2)cc1)Cc1ccc(F)cc1F
InChIKey: OPRIGACRZWFTNG-BYDNGJAVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1014.29
Compound (SMILES): CC(C)OC(=O)NCC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BJWCWCMHVVNSFA-ZGZCAPGUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.68, ALogP 5.14, HBA 4, HBD 3, PSA 78.79, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=CCC[C@H]3CC[C@@]4(C)C(CC[C@H]5[C@@H]6CC[C@H](C(C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)c3cc(NC(=O)c4ccc(OC)c(C(=O)O)c4)c(OC)c(C(=O)O)c3)cc(C(=O)O)c2OC)cc1C(=O)O
InChIKey: QLQSFWWDGAOSFG-SLAGLEOVSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: In vitro inhibition of cytopathic effect was determined against HIV-2 ROD in MT-4 cells using MTS cytoprotection assay
Measurement: EC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 1113.35
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(OCc6ccc(C(=O)O)cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc(C(=O)O)cc6)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CBMYONLLLYUFIS-HVTBPORMSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: In vitro inhibition of cytopathic effect was determined against HIV-2 ROD in MT-4 cells using MTS cytoprotection assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1036.14
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(CCCC(=O)NCCO[C@@H]2CC[C@]3(C)[C@H](C2)C[C@H](O)[C@@H]2[C@@H]3C[C@@H](O)[C@]3(C)[C@H]2CC[C@H]3[C@@H](C)CCC(=O)O)cc1)Cc1ccc(Oc2ccccc2)cc1
InChIKey: UVZINFZIPXHJKT-LKOPNXLPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 992.33, ALogP 10.29, HBA 9, HBD 5, PSA 174.73, QED 0.05
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCCC(c5cc(Cl)c(O)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GIPAVLQUDOLMRW-VLLLBALPSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: In vitro inhibition of cytopathic effect was determined against HIV-2 ROD in MT-4 cells using MTS cytoprotection assay
Measurement: EC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 1028.12
Compound (SMILES): C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPQLORDMWHZSNC-SMTMMLMYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 560.8, ALogP 4.36, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1ccccc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: NZMORNOGUGPPNU-LVKUUBCUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(CCCC(=O)NCCO[C@@H]3CC[C@]4(C)[C@H](C3)C[C@H](O)[C@@H]3[C@@H]4C[C@@H](O)[C@]4(C)[C@H]3CC[C@H]4[C@@H](C)CCC(=O)O)c2)cc1
InChIKey: WQFJFEFJPBFCGP-ZMMBEUISSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 992.33, ALogP 10.29, HBA 9, HBD 5, PSA 174.73, QED 0.05
Compound (SMILES): C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OISORDIFGRDRHB-RAFSUCORSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 558.83, ALogP 5.43, HBA 4, HBD 3, PSA 109.49, QED 0.4
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(OCc6cccc(C(=O)O)c6)c(C(=O)O)c5)c5cc(Cl)c(OCc6cccc(C(=O)O)c6)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZAUKAPAISXTKON-HVTBPORMSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: In vitro inhibition of cytopathic effect was determined against HIV-2 ROD in MT-4 cells using MTS cytoprotection assay
Measurement: EC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 1036.14
Compound (SMILES): C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: AVMAMTQTPKEFMV-FMDQHECTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 590.83, ALogP 3.37, HBA 6, HBD 5, PSA 149.95, QED 0.31
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UIOSTHFSUZMXHV-VLLLBALPSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: In vitro inhibition of cytopathic effect was determined against HIV-2 ROD in MT-4 cells using MTS cytoprotection assay
Measurement: EC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1026.11
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(OCc6ccccc6C(=O)O)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccccc6C(=O)O)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YDXHIPXDBPQHEV-KEEGQDGYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: In vitro inhibition of cytopathic effect was determined against HIV-2 ROD in MT-4 cells using MTS cytoprotection assay
Measurement: EC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 1036.14
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCCC(c5cc(Cl)c(OCc6ccc(C(=O)O)cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc(C(=O)O)cc6)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HPDRPFNZBMXBHZ-HVTBPORMSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: In vitro inhibition of cytopathic effect was determined against HIV-2 ROD in MT-4 cells using MTS cytoprotection assay
Measurement: EC50 = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 1038.16
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2cccc(O)c2)c2ccccc12.[I-]
InChIKey: YZLLFCNDIDNYIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.41, ALogP 3.6, HBA 2, HBD 1, PSA 25.16, QED 0.73
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2ccc(O)cc2)c2ccccc12.[I-]
InChIKey: ZHNGKJKONMFCDY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 295.41, ALogP 3.6, HBA 2, HBD 1, PSA 25.16, QED 0.73
Compound (SMILES): COc1ccc(Cn2cc(C[N+](C)(C)C)c3ccccc32)cc1.[I-]
InChIKey: QUEYEZKODGAOHW-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in rat GH3 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.43, ALogP 3.9, HBA 2, HBD 0, PSA 14.16, QED 0.65
Compound (SMILES): COc1ccc(Cn2cc(C[N+](C)(C)C)c3ccccc32)cc1O.[I-]
InChIKey: XQRTZCAMHDARLU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 325.43, ALogP 3.61, HBA 3, HBD 1, PSA 34.39, QED 0.73
Compound (SMILES): COc1cc(Cn2cc(C[N+](C)(C)C)c3ccccc32)ccc1O.[I-]
InChIKey: ORESPHHOHJZDIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 325.43, ALogP 3.61, HBA 3, HBD 1, PSA 34.39, QED 0.73
Compound (SMILES): COc1ccc(Cn2cc(C[N+](C)(C)C)c3ccccc32)cc1OC.[I-]
InChIKey: YBFGMDSBFKIMRK-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in rat GH3 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.46, ALogP 3.91, HBA 3, HBD 0, PSA 23.39, QED 0.64
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2ccc3c(c2)OCO3)c2ccccc12.[I-]
InChIKey: AMTCKKYIUQNKBR-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in rat GH3 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 323.42, ALogP 3.62, HBA 3, HBD 0, PSA 23.39, QED 0.68
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2ccc([N+](C)(C)C)cc2)c2ccccc12.[I-].[I-]
InChIKey: CSTPIRQRFKKZKX-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in rat GH3 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 337.51, ALogP 4.09, HBA 1, HBD 0, PSA 4.93, QED 0.62
Compound (SMILES): C[n+]1cccc(Cn2cc(C[N+](C)(C)C)c3ccccc32)c1.[I-].[I-]
InChIKey: DJAHMDFPFZRAPV-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.43, ALogP 2.72, HBA 1, HBD 0, PSA 8.81, QED 0.52
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2ccccc2)c2ccccc12.[I-]
InChIKey: YLNNOEALEHHOKE-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in rat GH3 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 279.41, ALogP 3.9, HBA 1, HBD 0, PSA 4.93, QED 0.64
Compound (SMILES): Cc1nc(-c2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1
InChIKey: AOHVUVDBUKONAU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 448.41, ALogP 3.17, HBA 7, HBD 4, PSA 148.27, QED 0.34
Compound (SMILES): CCc1nc(-c2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1
InChIKey: IOLMMMMSKJTZKV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.44, ALogP 3.43, HBA 7, HBD 4, PSA 148.27, QED 0.31
Compound (SMILES): NC(CO)(CCc1ccc(Oc2ccc(-c3coc(C4CC4)n3)cc2)cc1)COP(=O)(O)O
InChIKey: XOGYSNJBTFGRMD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.45, ALogP 3.74, HBA 7, HBD 4, PSA 148.27, QED 0.3
Compound (SMILES): CCc1nc(-c2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)c[nH]1
InChIKey: KCOJYASVXAFKBM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 461.46, ALogP 3.16, HBA 6, HBD 5, PSA 150.92, QED 0.27
Compound (SMILES): CCCCc1ccc(Oc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2F)cc1
InChIKey: USJWJJGWOZWVDB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 441.44, ALogP 3.69, HBA 5, HBD 4, PSA 122.24, QED 0.37
Compound (SMILES): CCCCc1ccc(Oc2ccc(CCC(N)(CO)COP(=O)(O)O)c(F)c2)cc1
InChIKey: DDFUBEFBOURULF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 441.44, ALogP 3.69, HBA 5, HBD 4, PSA 122.24, QED 0.37
Compound (SMILES): CCCCc1ccc(Oc2ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c2)cc1
InChIKey: BZBQVIMBYAUFTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.89, ALogP 4.21, HBA 5, HBD 4, PSA 122.24, QED 0.35
Compound (SMILES): CCc1nc(-c2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c3)cc2)co1
InChIKey: DSOHRDPNLXUUHP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 496.88, ALogP 4.08, HBA 7, HBD 4, PSA 148.27, QED 0.29
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1
InChIKey: GXTUHMSJTFCTRJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 432.41, ALogP 3.05, HBA 6, HBD 4, PSA 139.04, QED 0.38
Compound (SMILES): CCCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1
InChIKey: QIVGBICCAVBCCS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.47, ALogP 3.69, HBA 6, HBD 4, PSA 139.04, QED 0.32
Compound (SMILES): NC(CO)(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)COP(=O)(O)O
InChIKey: JZHXIFZZZFFZBQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 523.98, ALogP 4.8, HBA 6, HBD 4, PSA 122.24, QED 0.25
Compound (SMILES): CCc1ccc(CCc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: GQDDUHJSOFUKCU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 407.45, ALogP 2.77, HBA 4, HBD 4, PSA 113.01, QED 0.43
Compound (SMILES): CCCc1ccc(CCc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: FSYPQYLUYFNWBI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 421.47, ALogP 3.16, HBA 4, HBD 4, PSA 113.01, QED 0.39
Compound (SMILES): CCCCc1ccc(CCc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: YLHCOVKPUCYDJB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 435.5, ALogP 3.55, HBA 4, HBD 4, PSA 113.01, QED 0.36
Compound (SMILES): CCc1ccc(CCCc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: MMHBWBNOJOZFFU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 421.47, ALogP 3.16, HBA 4, HBD 4, PSA 113.01, QED 0.39
Compound (SMILES): CC(C)c1ccc(CCCCc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: SHPMKHOODRFJAB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.53, ALogP 4.11, HBA 4, HBD 4, PSA 113.01, QED 0.27
Compound (SMILES): CCCCCCc1ccc2cc(CCC(N)(CO)COP(=O)(O)O)ccc2c1
InChIKey: BHQNAEVVGDUWQK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.46, ALogP 3.69, HBA 4, HBD 4, PSA 113.01, QED 0.31
Compound (SMILES): CCCCCCc1ccc2c(CCC(N)(CO)COP(=O)(O)O)cccc2c1
InChIKey: MIELCBTXDNTJFL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 409.46, ALogP 3.69, HBA 4, HBD 4, PSA 113.01, QED 0.31
Compound (SMILES): CCCCCCC1CCc2cc(CCC(N)(CO)COP(=O)(O)O)ccc2O1
InChIKey: DYTFBQQAEPIYEE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.47, ALogP 3.08, HBA 5, HBD 4, PSA 122.24, QED 0.31
Compound (SMILES): CCCCc1ccc(Oc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: VPWNJMJBKQLUDJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 423.45, ALogP 3.55, HBA 5, HBD 4, PSA 122.24, QED 0.39
Compound (SMILES): NC(CO)(CCc1ccc(Oc2ccc(Cc3ccccc3)cc2)cc1)COP(=O)(O)O
InChIKey: NUIIWGYVZPUOGM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 457.46, ALogP 3.8, HBA 5, HBD 4, PSA 122.24, QED 0.32
Compound (SMILES): COC(=O)CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: MJENRLIZZZCJQD-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 365.52, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): OCCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: WIYPLKCEZYLLHV-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 337.51, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): N#CCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: QRPMXPBREKNPET-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 22570 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.49, ALogP 5, HBA 2, HBD 0, PSA 27.03, QED 0.67
Compound (SMILES): NCCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: FVUOROQTTXBLKL-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 5590 nM (pChEMBL 5.25)
Descriptors: MW 336.52, ALogP 4.43, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CN(C)CCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: YWQQAWCNLAEXCI-PLQXJYEYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 364.58, ALogP 5.04, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): N=C(N)NCCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: MFUMOHSZCDIWNX-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.56, ALogP 3.96, HBA 2, HBD 3, PSA 65.14, QED 0.46
Compound (SMILES): CN(C)N1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: UEDVMTJARCVNLH-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 336.52, ALogP 4.95, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: AUDMZPOFDFFVCB-TZRRMPRUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 367.53, ALogP 3.83, HBA 3, HBD 2, PSA 43.7, QED 0.71
Compound (SMILES): OC[C@@H](O)CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: AUDMZPOFDFFVCB-VXNXHJTFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.53, ALogP 3.83, HBA 3, HBD 2, PSA 43.7, QED 0.71
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2ccc3c(c2)OCO3)CCC[C@H]1CCc1ccc2c(c1)OCO2
InChIKey: ILCQDIPFHILGEL-BHIFYINESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 455.55, ALogP 3.29, HBA 7, HBD 2, PSA 80.62, QED 0.6
Compound (SMILES): OC[C@@H](O)CN1[C@@H](CCc2ccc3c(c2)OCO3)CCC[C@H]1CCc1ccc2c(c1)OCO2
InChIKey: ILCQDIPFHILGEL-BDTNDASRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 5610 nM (pChEMBL 5.25)
Descriptors: MW 455.55, ALogP 3.29, HBA 7, HBD 2, PSA 80.62, QED 0.6
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2cccc(F)c2)CCC[C@H]1CCc1cccc(F)c1
InChIKey: BKWPMHODLGTZRK-TZRRMPRUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 403.51, ALogP 4.11, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): Cc1ccc(Cc2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)cc1
InChIKey: YUMZDTJNBVLMCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 471.49, ALogP 4.11, HBA 5, HBD 4, PSA 122.24, QED 0.31