lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2OC)cc1)C(=O)O
InChIKey: CYBICBBHMXTCRI-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.53, ALogP 4.93, HBA 4, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): CCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@H](CC)C(=O)O)cc1
InChIKey: PMFWRAGPLVIDGB-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 471.55, ALogP 5.32, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@@H](CC)C(=O)O)cc1
InChIKey: PMFWRAGPLVIDGB-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 471.55, ALogP 5.32, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@H](CC)C(=O)O)cc1
InChIKey: ZPSPDBLGNWMFEX-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 485.58, ALogP 5.71, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCC(=O)O)nc(NCC(=O)O)n2)cc1
InChIKey: CVLMJECCNYASFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 397.37, ALogP -0.74, HBA 10, HBD 6, PSA 209.52, QED 0.31
Compound (SMILES): COC(=O)CNc1nc(NCC(=O)OC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: AXBFLIXVCSHIIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.43, ALogP -0.57, HBA 12, HBD 4, PSA 187.52, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCCC(=O)O)nc(NCCC(=O)O)n2)cc1
InChIKey: XJZRUGDMZXEYRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 425.43, ALogP 0.04, HBA 10, HBD 6, PSA 209.52, QED 0.28
Compound (SMILES): CC(Nc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1)C(=O)O
InChIKey: NUUXUVVOXGUCCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 372.79, ALogP 0.8, HBA 8, HBD 4, PSA 160.19, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NC(CO)C(=O)O)n2)cc1
InChIKey: HKJIJKJMKVDJQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 388.79, ALogP -0.23, HBA 9, HBD 5, PSA 180.42, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCCCO)n2)cc1
InChIKey: ICQYVLLDBMIBQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.84, ALogP 1.1, HBA 8, HBD 4, PSA 143.12, QED 0.5
Compound (SMILES): CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: LQHCPSWRFCMOCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 460.03
Compound (SMILES): COC(=O)CNc1nc(NCC(=O)OC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UYXJGOBLLZTYKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 439.45, ALogP -0.7, HBA 12, HBD 4, PSA 187.52, QED 0.34
Compound (SMILES): CC(Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C(=O)O)n1)C(=O)O
InChIKey: BOASOEVJTNLJFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 439.45, ALogP -0.1, HBA 10, HBD 6, PSA 209.52, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(=O)O)n2)cc1
InChIKey: KJSXWCOXLUOVPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 386.82, ALogP 0.67, HBA 8, HBD 4, PSA 160.19, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NC(Cc3ccc(O)c(O)c3)C(=O)O)n2)cc1
InChIKey: HFBINSKUIZHKGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 494.92, ALogP 1.3, HBA 10, HBD 6, PSA 200.65, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NC(Cc3ccc(O)c(O)c3)C(=O)O)n2)cc1
InChIKey: HJBWOCLFPXFIEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 508.94, ALogP 1.35, HBA 10, HBD 6, PSA 200.65, QED 0.22
Compound (SMILES): CC(Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C(=O)O)n1)C(=O)O
InChIKey: ZQPXYMFJNUCRPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 453.48, ALogP -0.06, HBA 10, HBD 6, PSA 209.52, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(NC(CO)C(=O)O)nc(NC(CO)C(=O)O)n2)cc1
InChIKey: VKDFALPNJNFOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 485.48, ALogP -2.11, HBA 12, HBD 8, PSA 249.98, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1
InChIKey: YTXSYWAKVMZICI-PVCZSOGJSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Binding affinity to N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) by ITC analysis
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 517.13
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(OC)cc3)cc1)CC2.Cl
InChIKey: LVWGLWDYUVKKKI-GAQUOPITSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 563.74, ALogP 4.89, HBA 6, HBD 2, PSA 91.34, QED 0.43
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(O)cc3)cc1)CC2.Cl
InChIKey: QKJISACYTOLKPC-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 549.71, ALogP 4.59, HBA 6, HBD 3, PSA 102.34, QED 0.42
Compound (SMILES): COc1cc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: MBVBYVCSLLQMCH-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 500.55, ALogP 4.55, HBA 7, HBD 1, PSA 90.23, QED 0.4
Compound (SMILES): Cc1c(OC[C@@H]2CN(C)c3ccccc3O2)ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c1C
InChIKey: UVWBRJYHDOMDOP-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.58, ALogP 5.16, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): Cc1cc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: KDPLBZNGSXAWIX-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 498.58, ALogP 5.16, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
InChIKey: NWROVNNECRYPKB-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 502.54, ALogP 4.99, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: ZTQFWIHDGMZBBP-IBGZPJMESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 522.96, ALogP 5.33, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F
InChIKey: BFWADSJIODONAN-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 506.51, ALogP 4.82, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): Cc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: CWWPWPJCOKXXSE-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 502.54, ALogP 4.99, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): COc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: OEQZRFMZVOYSAY-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 518.54, ALogP 4.69, HBA 7, HBD 1, PSA 90.23, QED 0.38
Compound (SMILES): Cc1c(OC[C@@H]2CN(C)c3ccccc3O2)ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)c1C
InChIKey: HWGMVBBAYYCZTO-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 516.57, ALogP 5.3, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): Cc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: WADCAGDHUSSNBY-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 516.57, ALogP 5.3, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): Cc1cc(OC[C@@H]2COc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: LHONMOULGYVETO-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.51, ALogP 4.79, HBA 6, HBD 1, PSA 86.99, QED 0.44
Compound (SMILES): Cc1cc(OC[C@@H]2COc3ccccc32)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: KNTITMXOUMRIPL-LJQANCHMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 455.51, ALogP 5.13, HBA 5, HBD 1, PSA 77.76, QED 0.44
Compound (SMILES): Cc1cc(OC[C@@H]2Cc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: JEORYEVIWMUWRC-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.51, ALogP 4.96, HBA 5, HBD 1, PSA 77.76, QED 0.44
Compound (SMILES): Cc1cc(OCC2Oc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: ZTMYNGIJGRJYSF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 457.48, ALogP 4.75, HBA 6, HBD 1, PSA 86.99, QED 0.45
Compound (SMILES): Cc1cc(OCC2Cc3ccccc3N2C)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: OMSPXIRBZDJEKN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 468.55, ALogP 5.01, HBA 5, HBD 1, PSA 71.77, QED 0.43
Compound (SMILES): CCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIKey: VAIYPASGHXDISO-JOCHJYFZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 482.58, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): CCN1c2ccccc2CC1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIKey: VAIYPASGHXDISO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.58, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): Cc1cc(OC[C@@H]2COc3ccccc32)ccc1C(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
InChIKey: NVDILWSBQQABQM-GOSISDBHSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 473.5, ALogP 5.27, HBA 5, HBD 1, PSA 77.76, QED 0.41
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)cc2Cl)C1
InChIKey: FCMFWPCHZOKPLR-NHYWBVRUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccccc2)C1
InChIKey: KOMUTRYSVZSJSV-LSDHHAIUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 215.34, ALogP 3.06, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(F)c(F)c2)C1
InChIKey: KEIRMFURGIUOGY-SWLSCSKDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 251.32, ALogP 3.34, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1cccc([C@]23CCCC[C@H]2CN(C)C3)c1
InChIKey: NBIXVIPZQQXWBM-GOEBONIOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 245.37, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc([C@]23CCCC[C@H]2CN(C)C3)cc1
InChIKey: GVWVNROHWPGGAQ-GOEBONIOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.37, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc([C@]23CCCC[C@H]2CN(C)C3)cc1OC
InChIKey: ANLYZSJGJNCZJB-WMLDXEAASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 275.39, ALogP 3.08, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2cccc3ccccc23)C1
InChIKey: JUHGVUXNNZSORA-LPHOPBHVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: BIDMNSYJUSJTRE-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-DOMZBBRYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-SWLSCSKDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-CJNGLKHVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-XJKSGUPXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2cccc3ccccc23)C1
InChIKey: JUHGVUXNNZSORA-VQIMIIECSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCOc2cccc(N(C)CCNC(C)=O)c2)c1
InChIKey: CMUDCZPLZLQTPX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 470.61, ALogP 3.07, HBA 6, HBD 2, PSA 83.14, QED 0.39
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCOc2cccc(N(C)CCNC(C)=O)c2)c1
InChIKey: BEXBBEIMOAMOKQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 484.64, ALogP 3.46, HBA 6, HBD 2, PSA 83.14, QED 0.36
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCOc2cccc(N(C)CCNC(C)=O)c2)c1
InChIKey: DFPDWFNHZZYSAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 498.67, ALogP 3.85, HBA 6, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCCCOc2cccc(N(C)CCNC(C)=O)c2)c1
InChIKey: HSKFGVAUVAZJHU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 526.72, ALogP 4.63, HBA 6, HBD 2, PSA 83.14, QED 0.26
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCCCCCOc2cccc(N(C)CCNC(C)=O)c2)c1
InChIKey: CSYHTWOXKJJDTE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 554.78, ALogP 5.41, HBA 6, HBD 2, PSA 83.14, QED 0.2
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCOc2ccccc2)c1
InChIKey: JVFLADOUQKKLCI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.52, ALogP 4.28, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): COc1cccc(N(CCCCCCN(CCNC(C)=O)c2cccc(OC)c2)CCNC(C)=O)c1
InChIKey: KDFCFLWJPBQHOA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 498.67, ALogP 3.85, HBA 6, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): COc1cccc(N(CCCCCCCCCCN(CCNC(C)=O)c2cccc(OC)c2)CCNC(C)=O)c1
InChIKey: JVCHGAWTQLVAJX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 554.78, ALogP 5.41, HBA 6, HBD 2, PSA 83.14, QED 0.2
Compound (SMILES): COc1cccc(N(CCNC(C)=O)C(=O)CCCCC(=O)N(CCNC(C)=O)c2cccc(OC)c2)c1
InChIKey: UYOBDANEOAVGCG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 526.63, ALogP 2.9, HBA 6, HBD 2, PSA 117.28, QED 0.34
Compound (SMILES): O=C(O)c1cccc(OCc2ccccc2)c1O
InChIKey: ATYBTOZURWXNTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 2.67, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): O=C(O)c1cccc(OCc2ccc(F)cc2)c1O
InChIKey: FPADDXOYROHZDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.24, ALogP 2.81, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): O=C(O)c1ccc(OCc2ccccc2)cc1O
InChIKey: JHMFYEFDCDOWFB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 2.67, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): O=C(O)c1ccc(OCc2ccc(F)cc2)cc1O
InChIKey: AOPQKRFXKIDKRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.24, ALogP 2.81, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): O=C(O)c1cc(OCc2ccccc2)ccc1O
InChIKey: PNERJPORNFOLIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 2.67, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): O=C(O)c1cc(OCc2ccc(F)cc2)ccc1O
InChIKey: MJEGYLQEYXWWOV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.24, ALogP 2.81, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): O=C(O)c1c(O)cccc1OCc1ccc(F)cc1
InChIKey: ONZKVYCAPPOXFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.24, ALogP 2.81, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(F)cc2)c1O
InChIKey: RKZRGPUYXZZRTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.25, ALogP 2.23, HBA 4, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(OCc2ccc(F)cc2)cc1O
InChIKey: DXGYRBRMCOHKPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 277.25, ALogP 2.23, HBA 4, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): O=C(NO)c1cc(OCc2ccc(F)cc2)ccc1O
InChIKey: OPESRDPOIUTJAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 277.25, ALogP 2.23, HBA 4, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): O=C(NO)c1c(O)cccc1OCc1ccc(F)cc1
InChIKey: RRHLMCDVAVYJBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 277.25, ALogP 2.23, HBA 4, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1cccc(O)c1O
InChIKey: PXESAEFQNYWVQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 293.32, ALogP 3.18, HBA 3, HBD 3, PSA 69.56, QED 0.65
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1cccc(O)c1O
InChIKey: BRTREFOFOMZSTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 279.24, ALogP 2.31, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
InChIKey: UKYNXVIHWHYXJK-GAQUOPITSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 590.77, ALogP 4.24, HBA 6, HBD 3, PSA 111.21, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(N)(=O)=O)cc3)cc1)CC2.Cl
InChIKey: NZZFGBQSAXBDFB-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 612.79, ALogP 3.53, HBA 7, HBD 3, PSA 142.27, QED 0.37
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc1)CC2.Cl
InChIKey: XQWKTWZVUZIMCP-GAQUOPITSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 626.82, ALogP 4.25, HBA 7, HBD 3, PSA 128.28, QED 0.34
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: IUWVDXJFXGAQBQ-CNZCJKERSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 549.67, ALogP 3.8, HBA 6, HBD 3, PSA 119.41, QED 0.41
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: SRDDWTSYYBZRSG-LTRMXRMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 563.7, ALogP 4.19, HBA 6, HBD 3, PSA 119.41, QED 0.4
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: CPAYMNDBQBTOQM-GAQUOPITSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 591.75, ALogP 4.97, HBA 6, HBD 3, PSA 119.41, QED 0.33
Compound (SMILES): CCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
InChIKey: FNAGOPQVBGMMDV-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 576.74, ALogP 3.85, HBA 6, HBD 3, PSA 111.21, QED 0.42
Compound (SMILES): CCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
InChIKey: VBKPFAQWQPMRHI-XBPPRYKJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 604.79, ALogP 4.63, HBA 6, HBD 3, PSA 111.21, QED 0.32
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CCOC)cc2)cc1.Cl
InChIKey: XRCZOELOVBGMTE-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 592.74, ALogP 3.09, HBA 7, HBD 3, PSA 120.44, QED 0.39
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2ccc3ccccc3c2)C1
InChIKey: BIDMNSYJUSJTRE-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-SMDDNHRTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-RISCZKNCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-BXUZGUMPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-GXFFZTMASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCC[C@@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-MFKMUULPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): c1ccc2cc([C@]34CCC[C@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-DLBZAZTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): c1ccc2cc([C@@]34CCC[C@@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-SMDDNHRTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(F)c(F)c2)C1
InChIKey: ITPUGBSWGNTRDI-SMDDNHRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 237.29, ALogP 2.95, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1ccc([C@]23CCC[C@H]2CN(C)C3)cc1
InChIKey: OQMBCBJEQWFPSN-DZGCQCFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.34, ALogP 2.68, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1cccc([C@]23CCC[C@H]2CN(C)C3)c1
InChIKey: ZUYOKFFWVNAACC-DZGCQCFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.34, ALogP 2.68, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2cc(Cl)cc(Cl)c2)C1
InChIKey: KXQVOLBRJCPHMW-HZMBPMFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: QSOVYEIFTQKDEW-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 251.37, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@H]2CCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-RISCZKNCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@H]2CCC[C@@]2(c2ccc3ccccc3c2)C1
InChIKey: QSOVYEIFTQKDEW-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 251.37, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: CHWUQEOFMAPDHN-BBRMVZONSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.26, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: CHWUQEOFMAPDHN-CZUORRHYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 298.26, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Clc1ccc(C[C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: MEAWOAPXKTVYPU-WFASDCNBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 284.23, ALogP 4.32, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): Clc1ccc(C[C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: MEAWOAPXKTVYPU-IUODEOHRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 284.23, ALogP 4.32, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): O=C(NCc1ccc2[nH]ccc2c1)c1cccc(O)c1O
InChIKey: HCKLWDYYGDVKOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 282.3, ALogP 2.51, HBA 3, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cccc(O)c1O
InChIKey: LVETVUNDZCUBFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.55, HBA 3, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1cccc(O)c1O
InChIKey: XPGCANYDXSFIBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 268.27, ALogP 2.83, HBA 3, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): O=C(NCc1cccs1)c1cccc(O)c1O
InChIKey: NODYNALMEDTXPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 249.29, ALogP 2.09, HBA 4, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1cccc(O)c1O
InChIKey: WRMAZDODOLZIPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 233.22, ALogP 1.62, HBA 4, HBD 3, PSA 82.7, QED 0.7
Compound (SMILES): O=C(NCc1ccc(-c2cccs2)cc1)c1cccc(O)c1O
InChIKey: QJGYSGYCDGXSAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 325.39, ALogP 3.76, HBA 4, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): O=C(NC1CCNCC1)c1cccc(O)c1O
InChIKey: DIFHWCKQWATHHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 0.58, HBA 4, HBD 4, PSA 81.59, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)c1cccc(O)c1O
InChIKey: NDCZAUHBHXSZKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.28, ALogP 2.16, HBA 3, HBD 3, PSA 69.56, QED 0.69