lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CC[C@](O)(CCc3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MCYXBOSZDNUXSI-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 = 99 nM (pChEMBL 7)
Descriptors: MW 394.6, ALogP 5.96, HBA 2, HBD 1, PSA 37.3, QED 0.69
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)NCC(=O)O)c5)c5cc(Cl)c(O)c(C(=O)NCC(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BIGCFRKTVFGWBA-SFYMYBGDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of RANTES-induced migration of human embryonic kidney (CCR1/HEK) cell transfectants
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 881.98, ALogP 10.98, HBA 6, HBD 6, PSA 173.26, QED 0.1
Compound (SMILES): CCC[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: DLNYBTQCUMZHIJ-LFZXAJAWSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 332.53, ALogP 5.13, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): C[C@]12CC[C@](O)(Cc3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: XOWPNPDBHWAXCS-FVHGTGQMSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 380.57, ALogP 5.57, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCCCCC[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: SUFKNLCDOHRDMW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 374.61, ALogP 6.3, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): C[C@]12CC[C@](O)(CC3CCCCC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AGZUGBIFMNYFCX-FVHGTGQMSA-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.62, ALogP 6.3, HBA 2, HBD 1, PSA 37.3, QED 0.6
Compound (SMILES): CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]45OC4C(=O)C(S(C)(=O)=O)C[C@]5(C)[C@H]3CC[C@]12C
InChIKey: GCWPVJGTBSGAHN-PWJFJUASSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: Inhibition of HIV-1 nuclear regulatory protein Tat
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 424.56, ALogP 2.68, HBA 6, HBD 0, PSA 90.04, QED 0.5
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@]45OC4C(=O)C(S(C)(=O)=O)C[C@]35C)[C@@H]1CC[C@@H]2O
InChIKey: FELAYLQGNMVPPT-HOARYHOPSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: Inhibition of HIV-1 nuclear regulatory protein Tat
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 382.52, ALogP 2.11, HBA 5, HBD 1, PSA 83.97, QED 0.7
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)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC65)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OJMWVAOJJCLVOH-ZPSVLFRYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition constant at a concentration of 10 uM on rat DNA polymerase beta as a function of template primer dose
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 900.28, ALogP 7.64, HBA 8, HBD 6, PSA 192.03, QED 0.03
Compound (SMILES): COC(=O)C1C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@]23O[C@@H]3C1=O
InChIKey: HOAXCALWNZDPTE-NHNXKMDDSA-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 362.47, ALogP 2.49, HBA 5, HBD 1, PSA 76.13, QED 0.44
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)C(C(N)=O)C[C@]35C)[C@@H]1CC[C@@H]2O
InChIKey: PJPCXOXBOKWIJL-MRJWGERDSA-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 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 347.46, ALogP 1.8, HBA 4, HBD 2, PSA 92.92, QED 0.56
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)C(S(=O)(=O)c4ccccc4)C[C@]35C)[C@@H]1CC[C@@H]2O
InChIKey: ADLACKZUGJSPFQ-YZXIWTBGSA-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 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 444.59, ALogP 3.54, HBA 5, HBD 1, PSA 83.97, QED 0.71
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@@H]2O
InChIKey: FNRMBSNOUHBOND-VUNIDFEISA-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 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 304.43, ALogP 3.09, HBA 3, HBD 1, PSA 49.83, QED 0.7
Compound (SMILES): COC(=O)C1C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(C)=O)CC[C@H]4[C@@H]3CC[C@]23O[C@@H]3C1=O
InChIKey: IXMXQELLDDERMO-KOHTVSBESA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 404.5, ALogP 3.06, HBA 6, HBD 0, PSA 82.2, QED 0.4
Compound (SMILES): CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)C(C(N)=O)C[C@]5(C)[C@H]3CC[C@]12C
InChIKey: GFDVPRRZNSAANS-JJERAUQSSA-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.49, ALogP 2.37, HBA 5, HBD 1, PSA 98.99, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)C(S(C)(=O)=O)C[C@]5(C)[C@H]3CC[C@]12C
InChIKey: GCWPVJGTBSGAHN-KHTZXAGISA-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 424.56, ALogP 2.68, HBA 6, HBD 0, PSA 90.04, QED 0.5
Compound (SMILES): CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@@H](Cl)C(=O)C(C(N)=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JVBFUVZEMULQSD-CQXXJCQUSA-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 425.95, ALogP 2.57, HBA 5, HBD 2, PSA 106.69, QED 0.4
Compound (SMILES): C[C@@H]1/C(=N/OCCN)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC(=O)[C@@H]12
InChIKey: YDWCRPBKXOAXDZ-WBKGZHDISA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Inhibitory activity against Na+/K+ ATPase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 374.53, ALogP 3.35, HBA 5, HBD 1, PSA 81.75, QED 0.61
Compound (SMILES): CN(C)CCO/N=C1\CC[C@@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VQTACRZXPYUKHZ-WZSOWKKOSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Inhibitory activity against Na+/K+ ATPase measured by 32P-ATP hydrolysis method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 388.55, ALogP 3.71, HBA 5, HBD 0, PSA 58.97, QED 0.54
Compound (SMILES): CN(C)CCO/N=C1\CC[C@@]2(C)[C@H](C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIKey: AIISYGZXILMWBQ-XMAXWZRWSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Inhibitory activity against Na+/K+ ATPase was determined in guinea pig
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.58, ALogP 3.3, HBA 5, HBD 2, PSA 65.29, QED 0.57
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]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GZOZWCBVEHWIIA-NNDBANMWSA-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 683.71, ALogP 10.7, HBA 4, HBD 4, PSA 115.06, QED 0.22
Compound (SMILES): CC(O)(c1ccccn1)[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: USWHBYHBYFGYTM-PJIQMRPXSA-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): CC12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CCC43C)[C@@H]1CCC2=O
InChIKey: RAJWOBJTTGJROA-PWEQQMHWSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Mus musculus
UniProt: O35627
Assay: Inhibitory concentration against mouse constitutive androstane receptor (mCAR) activity was determined as pIC50
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.43, ALogP 4.17, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCC(=O)N1CCCC(C(C)(O)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1
InChIKey: LEYRPDALVKRUEV-PYCOUMOFSA-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 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 459.72, ALogP 5.41, HBA 3, HBD 2, PSA 60.77, QED 0.59
Compound (SMILES): CCC(=O)N1CCCCC1C(C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JMUFHCWGWYACID-VXZLYSDBSA-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 = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 459.72, ALogP 5.55, HBA 3, HBD 2, PSA 60.77, QED 0.58
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: XBCVHCKFMPQDSV-RLCMULKKSA-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 = 38540 nM (pChEMBL 4.409999847412109)
Descriptors: MW 397.6, ALogP 5.31, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): CC(O)(c1ccncc1Cl)[C@H]1CC[C@@H]2C1CC[C@H]1[C@H]2CCC2C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]21C
InChIKey: DEPMEDSXCRDCRX-OBFQNQAPSA-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 532.29
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3cccnc3)CC[C@@H]12
InChIKey: KSNHBAFYACINHV-NQQYONMLSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human progesterone 17-alpha-hydroxylase.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 353.55, ALogP 5.57, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)CC[C@@H]12
InChIKey: KSNHBAFYACINHV-GYDGNQOMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human progesterone 17-alpha-hydroxylase.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.55, ALogP 5.57, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CCCCCCCCN(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)C(=O)C1CC1
InChIKey: QGAUHTVOUGYPHL-ALCDUBKGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: The ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity in transfected human embryonic kidney (HEK)-293 cells experiment 2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 499.78, ALogP 6.93, HBA 3, HBD 1, PSA 57.61, QED 0.33
Compound (SMILES): C[C@]12CC[C@](O)(CN(CC3CCCCC3)C(=O)C3CC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: DLLREIWLLMTHBG-VFFNVIJRSA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.74, ALogP 6.15, HBA 3, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): CCCCN(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: FJLYALXMWQKCRF-JNGNPVBOSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 523.85, ALogP 7.5, HBA 3, HBD 1, PSA 40.54, QED 0.38
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WTSBNULNQDAQLS-WYGYKLAHSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.6, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QWHOPGBLPQXRQI-HMWSDPSDSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 ~ 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.53, ALogP 3.96, HBA 3, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BLMOPJSSNJGYSZ-MQPLVTADSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 386.5, ALogP 5.53, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CN=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YTWNKJVSXXMYMF-HMWSDPSDSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.54, ALogP 5.28, HBA 3, HBD 1, PSA 86.06, QED 0.41
Compound (SMILES): CC(=O)c1ccc(C#C[C@@]2(O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1
InChIKey: ZPPSBQVNGSDAFI-YRODCPSFSA-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 460.66, ALogP 6.22, HBA 3, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccccc5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YBAXKRDKUFOWOO-YYGHPHHLSA-N
Target: Gamma-aminobutyric acid receptor subunit gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23574
Assay: In vitro inhibition of [35S]-TBPS binding to Gamma-aminobutyric acid A receptor in rat brain cortical membranes in the presence of 5 uM GABA (low affinity)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 434.62, ALogP 5.72, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): C[C@H](CCn1oc(=O)[nH]c1=O)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GYIFKHHUMQDLGP-WPMYINNNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 448.6, ALogP 3.15, HBA 6, HBD 3, PSA 108.46, QED 0.66
Compound (SMILES): C[C@@H](C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1C[C@@H]1C(=O)O
InChIKey: SPBCVLSZAPVLJN-OWMGYCMDSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 404.59, ALogP 4.33, HBA 3, HBD 3, PSA 77.76, QED 0.65
Compound (SMILES): C#CC[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: FLQZMKNYBMRYOS-VZEOLMJCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 430.63, ALogP 4.73, HBA 3, HBD 3, PSA 77.76, QED 0.55
Compound (SMILES): C[C@@H](C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)CC(=O)O
InChIKey: IPSHXEXQGICLQN-OKCJTSGISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 33180 nM (pChEMBL 4.480000019073486)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): C[C@H](CCCS(=O)(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XTAHWZGDBTVOMU-WRICIBBZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 442.66, ALogP 4.28, HBA 4, HBD 3, PSA 94.83, QED 0.55
Compound (SMILES): C[C@H](C[C@@H](O)C(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SLDVWYDDPPFGHK-KHJWDWFBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): C[C@@H](C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1C[C@H]1C(=O)O
InChIKey: SPBCVLSZAPVLJN-NVSMEOQISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 404.59, ALogP 4.33, HBA 3, HBD 3, PSA 77.76, QED 0.65
Compound (SMILES): C[C@@H](C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1C[C@@H]1C(=O)O
InChIKey: SPBCVLSZAPVLJN-LYBYRCJNSA-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 404.59, ALogP 4.33, HBA 3, HBD 3, PSA 77.76, QED 0.65
Compound (SMILES): CC(C[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)[C@H](C)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: LPHVFIFMGROHAK-SMDYKZRYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 15620 nM (pChEMBL 4.809999942779541)
Descriptors: MW 420.63, ALogP 4.97, HBA 3, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): C[C@H](CCN)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PEAFVGSJDSBIIY-HBZMZQGASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 363.59, ALogP 3.96, HBA 3, HBD 3, PSA 66.48, QED 0.71
Compound (SMILES): C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)[C@H](CCO)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GQWCZRNYIAVDMO-PGYHJOEKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 61150 nM (pChEMBL 4.210000038146973)
Descriptors: MW 436.63, ALogP 4.09, HBA 4, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): C[C@H](C(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WQUYUZJNAIWNRJ-LJZLLFRNSA-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 364.53, ALogP 3.7, HBA 3, HBD 3, PSA 77.76, QED 0.7
Compound (SMILES): CO[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: YFCXYSVMBVPMGK-YXCBRKCPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 14730 nM (pChEMBL 4.829999923706055)
Descriptors: MW 422.61, ALogP 4.1, HBA 4, HBD 3, PSA 86.99, QED 0.62
Compound (SMILES): C[C@H](CCCOS(=O)(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KZXZJLDTHHTPQW-WRICIBBZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 458.66, ALogP 4.21, HBA 5, HBD 3, PSA 104.06, QED 0.41
Compound (SMILES): C[C@@H](C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1C[C@H]1C(=O)O
InChIKey: SPBCVLSZAPVLJN-ZDYCZNNXSA-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 404.59, ALogP 4.33, HBA 3, HBD 3, PSA 77.76, QED 0.65
Compound (SMILES): C=CC[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: BYQIIBTUGRCOBV-VZEOLMJCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 432.65, ALogP 5.28, HBA 3, HBD 3, PSA 77.76, QED 0.5
Compound (SMILES): CC(C)(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: ZACDYWASKXZPGH-GTXASKEYSA-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 346.56, ALogP 5.38, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CO[C@]1(CCC2CCCCC2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: GNDHVOPOCXMQSU-BDVLNOFUSA-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 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 414.67, ALogP 7.34, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CO[C@]1(CCc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: GCBCNNNYHZBPGK-BDVLNOFUSA-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.63, ALogP 6.62, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VRHVOUYZPKSINF-XNTXBEAUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 302.41, ALogP 3.35, HBA 3, HBD 0, PSA 51.21, QED 0.69
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: SENGWVUFOJLNFP-VYTCEXIHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 480.73, ALogP 4.13, HBA 5, HBD 5, PSA 101.15, QED 0.39
Compound (SMILES): C[C@H](CCNC(=O)OC1C2CC3CC(C2)CC1C3)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OFYUAEPVYQGEEI-JLIHUEMFSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 541.82, ALogP 6.55, HBA 4, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): C[C@H](CCNC(=O)OCc1ccccc1)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RYQPPQMBSNUXHY-UAZWXRNKSA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.72, ALogP 5.93, HBA 4, HBD 3, PSA 78.79, QED 0.46
Compound (SMILES): C[C@H](CCNC(=O)OCc1ccc(C(=O)O)cc1)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VMSFTJQGIUFPDS-JYTGLLKQSA-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 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 541.73, ALogP 5.63, HBA 5, HBD 4, PSA 116.09, QED 0.36
Compound (SMILES): C[C@H](CCNC(=O)OC/C=C/c1ccccc1)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSHFDEXMEUXQFY-JZRDJVCKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as coactivator interaction with receptor ligand binding domain by Alphascreen assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 523.76, ALogP 6.44, HBA 4, HBD 3, PSA 78.79, QED 0.38
Compound (SMILES): COc1ccc(COC(=O)NCC[C@@H](C)C2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: XYYDNGKWGMROON-XUHZKDRVSA-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 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 527.75, ALogP 5.94, HBA 5, HBD 3, PSA 88.02, QED 0.41
Compound (SMILES): COc1c(Cl)cc(Cc2cc(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(Cc4cc(Cl)c(OC)c(C(=O)O)c4)c(OC)c(C(=O)O)c3)cc(C(=O)O)c2OC)cc1C(=O)O
InChIKey: OWPKMQGARJOKHI-DBCQLVNHSA-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 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1124.25
Compound (SMILES): C[C@]12CC[C@@]3(CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CN(CC(CN1CCOCC1)OC(=O)CCC1CCCC1)C(=O)O3
InChIKey: BTGSCJGGIRKDSQ-QZFJAMNNSA-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 612.85, ALogP 6, HBA 7, HBD 0, PSA 85.38, QED 0.31
Compound (SMILES): C[C@]12CC[C@](O)(CCC3CCCCC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CEDQNRBMGRLFFJ-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.65, ALogP 6.69, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(OCc6cccc(B([O-])O)c6)c(C(=O)[O-])c5)c5cc(Cl)c(OCc6cccc(B([O-])O)c6)c(C(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+]
InChIKey: ABZNJZXRGKGMJC-OIFNYXQLSA-L
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of RANTES-induced migration of human embryonic kidney (CCR1/HEK) cell transfectants
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1035.76
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(OCc6ccc(-c7cccc(C(=O)O)c7)cc6)c(C(=O)[O-])c5)c5cc(Cl)c(OCc6ccc(-c7cccc(C(=O)O)c7)cc6)c(C(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+]
InChIKey: RPKMJEKFAUAWMF-UUNWJINQSA-L
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of RANTES-induced migration of human embryonic kidney (CCR1/HEK) cell transfectants
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1188.34
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(OCc6ccc(CC(=O)O)cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc(CC(=O)O)cc6)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QCJIIXGSUOMOPP-GFFJCRONSA-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 = 83800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 1064.2
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](Cc6ccccc6)C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)N[C@@H](Cc6ccccc6)C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YDDMMNNHRLUIGS-XWVYYDNQSA-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 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 1062.23
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(C(=CCC[C@H]2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c2cc(Cl)c(O)c(C(=O)N[C@@H](CCSC)C(=O)O)c2)cc(Cl)c1O)C(=O)O
InChIKey: FSWKXJGUDKWWRL-IUVJHSOHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of RANTES-induced migration of human embryonic kidney (CCR1/HEK) cell transfectants
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 1030.28
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)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
InChIKey: WJKLTGBFLMIJSC-LDIWEJIDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 978.31, ALogP 9.9, 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](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.[Na+].[Na+].[Na+].[Na+]
InChIKey: WSWIJWQIKZUMBM-KIJJVVGLSA-J
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of RANTES-induced migration of human embryonic kidney (CCR1/HEK) cell transfectants
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1036.14
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(OCc6ccc(-c7cccc(C(=O)O)c7)cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc(-c7cccc(C(=O)O)c7)cc6)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NQPVXKALNMFEKF-PMHSFICHSA-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 > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 1188.34
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.[Na+].[Na+].[Na+].[Na+]
InChIKey: QCXYTTBAHPAEHL-CMULBIKTSA-J
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of RANTES-induced migration of human embryonic kidney (CCR1/HEK) cell transfectants
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1036.14
Compound (SMILES): C[C@H](CCC(=O)NCc1ccc(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]3C[C@H](O)[C@]12C
InChIKey: HSWRNLCTFNKSIN-MKGGDIRTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 560.8, ALogP 4.36, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[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: SKGKVNBMQTVPRR-SNYZENPMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 556.73, ALogP 4.27, HBA 6, HBD 2, PSA 140.47, QED 0.54
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-DRYHQTNHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 560.8, ALogP 4.36, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[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: SCAMKCGOYUREEE-SNYZENPMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 556.73, ALogP 4.27, HBA 6, HBD 2, PSA 140.47, QED 0.54
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[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: ICCSXPQIDFYRQD-UOULVGPNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 574.72, ALogP 4.41, HBA 6, HBD 2, PSA 140.47, QED 0.52
Compound (SMILES): C[C@H](CCC(=O)NNc1ccc(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: ZCYBWZAIUCRJIA-SPAMUSSJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 577.79, ALogP 3.15, HBA 7, HBD 6, PSA 161.98, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc2nc(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: YHEBGPVCYZMBAS-PQIUTLKCSA-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 603.85, ALogP 5.29, HBA 7, HBD 4, PSA 142.61, QED 0.35
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[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: VOXZUHYGWFXJRX-JCJMYGHPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 580.76, ALogP 3.79, HBA 6, HBD 5, PSA 149.95, QED 0.35
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]3C[C@H](O)[C@]12C
InChIKey: RDEPUVMOOKYTLZ-FPOHXYMQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 604.84, ALogP 5.26, HBA 8, HBD 3, PSA 139.81, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[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: GEIQHELMJSOSMY-ADSJLHQOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 625.86, ALogP 3.04, HBA 9, HBD 5, PSA 184.6, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1I)[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: YGQVZSVPUMYUGY-ARFZLCBFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 672.67, ALogP 5.28, HBA 5, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[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: PPVXMKZCXKRWAJ-JCWHBUNMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 554.78, ALogP 3.53, HBA 8, HBD 4, PSA 155.5, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)[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: IISINWMMBZHKOW-SZDXRTLESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 644.3, ALogP 5.01, HBA 6, HBD 4, PSA 169.65, QED 0.33
Compound (SMILES): C[C@H](CCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)[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: AHJLRPFWRPAGDQ-FNWRCIDUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 710.74, ALogP 3.6, HBA 8, HBD 6, PSA 210.11, QED 0.25
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]3C[C@H](O)[C@]12C
InChIKey: UTRSAQJCWFLPBG-ZGNAOJIBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 576.8, ALogP 3.33, HBA 6, HBD 5, PSA 149.95, QED 0.34
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[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: GMSYVNJCZMFDCG-UOULVGPNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 591.17, ALogP 4.93, HBA 6, HBD 2, PSA 140.47, QED 0.48
Compound (SMILES): C[C@H](CCC(=O)OCCc1ccc(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: ZRAYFFMOLGNCOX-RAFSUCORSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 559.81, ALogP 5.86, HBA 5, HBD 2, PSA 106.69, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)OCCOc1ccc2nc(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]3C[C@H](O)[C@]12C
InChIKey: JLHICVXBVVRYCH-IWNOPQGDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 648.89, ALogP 5.27, HBA 9, HBD 3, PSA 149.04, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)[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: LRINLHISUOQCKL-YPKOAUSXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 678.75, ALogP 5.66, HBA 6, HBD 4, PSA 169.65, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)NNc1ccc(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]3C[C@H](O)[C@]12C
InChIKey: UBGKIXLQTBMRBB-XNVNKXCGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 561.79, ALogP 4.18, HBA 6, HBD 5, PSA 141.75, QED 0.32
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc2nc(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: IFNNCCDLCZFFRL-QYEPSKGNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 587.85, ALogP 6.32, HBA 6, HBD 3, PSA 122.38, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)NNc1ccc(S(N)(=O)=O)cc1)[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: VBZRHKGNSMUEAI-SNYZENPMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 571.74, ALogP 3.78, HBA 7, HBD 3, PSA 152.5, QED 0.42
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)[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: DHCNMSDZJVQRQJ-QRDBFFHJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 609.67, ALogP 6.47, HBA 4, HBD 3, PSA 109.49, QED 0.34
Compound (SMILES): C[C@H](CCC(=O)OCc1ccc(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: IRHFBEOUTBWGOM-MOMDXBLESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 545.79, ALogP 5.81, HBA 5, HBD 2, PSA 106.69, QED 0.42
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1I)[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: ZXJCMJSHWWQBDX-UOULVGPNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 682.62, ALogP 4.88, HBA 6, HBD 2, PSA 140.47, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[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: MCUYZUCFCVYEEM-JCJMYGHPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 597.22, ALogP 4.3, HBA 6, HBD 5, PSA 149.95, QED 0.33
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc2nc(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]3C[C@H](O)[C@]12C
InChIKey: GUJDPBUXEGKHBH-HCGNZRQYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 619.85, ALogP 4.26, HBA 8, HBD 5, PSA 162.84, QED 0.32
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[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: UOLAQWPFWXGINY-CBMBKBDFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 581.22, ALogP 5.33, HBA 5, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[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: JCGNFNYDPMGHIG-QRDBFFHJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 565.22, ALogP 6.36, HBA 4, HBD 3, PSA 109.49, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[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: DFDSPNHUHSBYLS-VKGVBIQNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 585.76, ALogP 4.42, HBA 7, HBD 1, PSA 137.67, QED 0.45