lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(C(=O)Cc2cc(F)cc(F)c2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: LOMHJRAARMWEBF-AZWVUFNBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 667.8, ALogP 4.47, HBA 6, HBD 4, PSA 146.62, QED 0.16
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(Cc2cccc(F)c2F)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: ZDNLRYDGPXLQJI-UPDHCXJQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 639.79, ALogP 4.9, HBA 6, HBD 4, PSA 129.55, QED 0.16
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)CCCc2ccccc2)CC1
InChIKey: XUGDESZYKGRZPP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.45, ALogP 2.81, HBA 4, HBD 0, PSA 60.23, QED 0.81
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: YOHVEVVCGFLWDR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 320.4, ALogP 2.03, HBA 4, HBD 0, PSA 60.23, QED 0.86
Compound (SMILES): CCc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: RUPWEROLIACUAM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.45, ALogP 5.24, HBA 5, HBD 3, PSA 125.82, QED 0.35
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)ccnc13)C(C)CC(C)(C)N2
InChIKey: ANSIHTJRWWICOO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 308.35, ALogP 5.26, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: GDTHWYXYAHWUFN-GREBRCKQSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 609.72, ALogP 1.94, HBA 6, HBD 4, PSA 153.78, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: TUHCUJKBZKVCAN-VDXNIVNJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 803.02, ALogP -0.24, HBA 11, HBD 9, PSA 287.9, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCNC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LLPHZQDUSXFIAY-VGPFALITSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 788.99, ALogP -0.58, HBA 11, HBD 10, PSA 296.69, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VXHBEXCNGBFYIK-ODKJCKIQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 774.97, ALogP -0.84, HBA 11, HBD 10, PSA 310.68, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)NC(=O)[C@@H](N)CCCC[N+](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MNPDUJGZIRLSLW-CIYBFAGOSA-O
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 832.08, ALogP 0.51, HBA 10, HBD 10, PSA 282.16, QED 0.03
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](N)C(C)(C)C)C(=O)C(F)(F)F
InChIKey: QVCSHRPXSKDNHL-CAWIPBJDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 396.41, ALogP -0.04, HBA 5, HBD 3, PSA 121.6, QED 0.56
Compound (SMILES): COc1ccc(CN2C(=O)c3cccn3C3(CC(=O)NC3=O)C2=O)cc1
InChIKey: ZCGJISDFICTCBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 353.33, ALogP 0.42, HBA 6, HBD 1, PSA 97.71, QED 0.64
Compound (SMILES): Cc1ccc(CN2C(=O)c3cccn3C3(CC(=O)NC3=O)C2=O)cc1
InChIKey: SKOVDMNNRJBRGW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 337.34, ALogP 0.72, HBA 5, HBD 1, PSA 88.48, QED 0.65
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c4c3CCCC4)cnc2n1
InChIKey: NUNLGRUYHXNVGH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity of Dihydrofolate reductase in L1210 cells
Measurement: Ki = 0.0131 nM (pChEMBL 10.880000114440918)
Descriptors: MW 493.52, ALogP 1.73, HBA 9, HBD 6, PSA 206.44, QED 0.25
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cc(CC(=O)OCc4ccccc4)cs3)ccc2[nH]1
InChIKey: UPSZUFCDHDURFZ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Displacement of 5.8 uM [3H]-oncodazole from homogeneous tubulin.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 449.49, ALogP 4.32, HBA 7, HBD 2, PSA 110.38, QED 0.32
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cc(COC(=O)c4ccccc4)cs3)ccc2[nH]1
InChIKey: FWZXMSBJVYRRJF-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Displacement of 5.8 uM [3H]-oncodazole from homogeneous tubulin.
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 435.46, ALogP 4.39, HBA 7, HBD 2, PSA 110.38, QED 0.34
Compound (SMILES): Cc1ccc2nc(C(=O)C(C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)oc2c1
InChIKey: ILGKSXYPFSCDBG-IGWDXCHXSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 557.69, ALogP 2.75, HBA 7, HBD 3, PSA 150.71, QED 0.38
Compound (SMILES): CCCC(Sc1nc(SC)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: AWVAXCYPDMVCFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA from Adenosine A1 receptor from rat whole brain
Measurement: Ki = 7.55 nM (pChEMBL 8.119999885559082)
Descriptors: MW 373.51, ALogP 3.28, HBA 7, HBD 1, PSA 86.69, QED 0.39
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1O
InChIKey: VRAJWAGCJIXJHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 422.25, ALogP 3.96, HBA 4, HBD 3, PSA 91.32, QED 0.64
Compound (SMILES): CC(C)NCCCOc1cccc(-c2ccccc2)c1
InChIKey: XDHLBWHMNWHIPC-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 269.39, ALogP 4.12, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): C=CCc1cc(N)ccc1OCCCNC(C)C
InChIKey: SRCUGWXVFCJTLG-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 248.37, ALogP 2.76, HBA 3, HBD 2, PSA 47.28, QED 0.42
Compound (SMILES): C=CCc1cc(CO/N=C/C)ccc1OCCCNC(C)C
InChIKey: RLGKAOYAKHPRMW-CGOBSMCZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 304.43, ALogP 3.7, HBA 4, HBD 1, PSA 42.85, QED 0.29
Compound (SMILES): C=CCc1cc(NC(=O)CC)ccc1OCCCN(C)C(C)C
InChIKey: FENNUOGXDSMMCB-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.46, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: DGUBZDXYXXUHTJ-QPJJXVBHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 286.28, ALogP 2.71, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: OOTAQHRUCFIGFZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 345.36, ALogP 2.37, HBA 6, HBD 0, PSA 77.05, QED 0.67
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2ccccc2o1
InChIKey: UPZMULADGFTUKG-ZYTBWDKESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 543.67, ALogP 2.45, HBA 7, HBD 3, PSA 150.71, QED 0.39
Compound (SMILES): N#Cc1ccnc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: KWAQGJBZAIHRQW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.35, ALogP 3.39, HBA 6, HBD 3, PSA 149.61, QED 0.57
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: HUBFXRFBCOZGKG-SGOWSBBBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 452.47, ALogP 0.43, HBA 5, HBD 4, PSA 133.47, QED 0.38
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)NC(Cc1ccc(O)c(I)c1)C(N)=O
InChIKey: WMLLBNLHJGHCQU-RPVNUTHHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activity of Radio-ligand Peptides upon the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1021.98
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCCC2
InChIKey: UMPZHMBRNGYJAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 326.44, ALogP 4.94, HBA 3, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): CCC(Sc1nc(S)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: LIAGACZBVWWNOP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA from Adenosine A1 receptor from rat whole brain
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 345.45, ALogP 2.46, HBA 7, HBD 2, PSA 86.69, QED 0.32
Compound (SMILES): CC(C)C(Sc1nc(S)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: KXEUYTNRQFJGCI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA from Adenosine A1 receptor from rat whole brain
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 359.48, ALogP 2.71, HBA 7, HBD 2, PSA 86.69, QED 0.32
Compound (SMILES): CCCCC(Sc1nc(S)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: DSCXDSWHYDECST-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA from Adenosine A1 receptor from rat whole brain
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 373.51, ALogP 3.24, HBA 7, HBD 2, PSA 86.69, QED 0.29
Compound (SMILES): CSc1nc(SC(C(N)=O)C(C)C)nc2c1cnn2-c1ccccc1
InChIKey: NBIZBWLHOOZRHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA from Adenosine A1 receptor from rat whole brain
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 373.51, ALogP 3.14, HBA 7, HBD 1, PSA 86.69, QED 0.41
Compound (SMILES): CCC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: CDISWMIAALSMLV-LCSXWQTCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 301.39, ALogP 2.67, HBA 4, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(N)=O
InChIKey: ZEBAOEVYIJUSMA-ZONLJJFTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 548.69, ALogP -0.91, HBA 7, HBD 7, PSA 205.74, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: YDMVALDGYNDICQ-MQBSTWLZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 591.71, ALogP -2.91, HBA 8, HBD 9, PSA 270.14, QED 0.05
Compound (SMILES): CC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: OOXDBWQLHDXAPK-SSHXOBKSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 287.36, ALogP 2.28, HBA 4, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): OC1(c2ccc(CN3CCCCC3)cc2)c2ccccc2C2=NCCCN21
InChIKey: BFZRCVYZMCLKLC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.49, ALogP 3.33, HBA 4, HBD 1, PSA 39.07, QED 0.91
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): N#CC(c1cccnc1)C1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1
InChIKey: WECVXXLXTLYUDB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.55, ALogP 4.31, HBA 4, HBD 1, PSA 69.02, QED 0.61
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CC(=O)N(C)C)C1=O
InChIKey: MFCVXKOCPKDPJJ-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 562.57, ALogP 3.29, HBA 6, HBD 1, PSA 100.54, QED 0.48
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N(C)C)cc2C1=O
InChIKey: SBDBQMZCLBOJPE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 356.43, ALogP 2.48, HBA 6, HBD 0, PSA 67.67, QED 0.77
Compound (SMILES): CCC(NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(=O)C(F)(F)F
InChIKey: JLNGSSXUFYVQRC-BCZYQMQZSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 509.53, ALogP -0.33, HBA 6, HBD 5, PSA 176.56, QED 0.23
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OC(F)(F)O3)c2ccccc2N(C)C1=O
InChIKey: WADIXAKIDBSZAJ-LFPIHBKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 527.47, ALogP 4.42, HBA 5, HBD 1, PSA 80.23, QED 0.5
Compound (SMILES): CC12CCC3C(CCC4=C(Sc5ccccc5)C(=O)CCC43C)C1CCC2=O
InChIKey: CLKVUYDHWSHNGQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 394.58, ALogP 6.21, HBA 3, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CCc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: AIOYXDSLGYJJDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 template primer
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 469.61, ALogP 3.63, HBA 5, HBD 2, PSA 98.4, QED 0.55
Compound (SMILES): COC(=O)C[C@@H]1C2C[C@H](Cc3ccccc3)C(C[C@@H]1Cc1ccccc1)N2C
InChIKey: XXQUTIIQIQULCG-GSDWIKKDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 377.53, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCCC[C@H]1CC2[C@@H](CC(=O)OC)[C@@H](Cc3ccccc3)CC1N2C
InChIKey: VGUKOKATWNDEOI-OYGUJVRJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 343.51, ALogP 4.31, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CCC[C@H]1CC2[C@@H](CC(=O)OC)[C@@H](Cc3ccccc3)CC1N2C
InChIKey: NYHLSJFRSGAHTE-YUUDKIHESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 4108 nM (pChEMBL 5.389999866485596)
Descriptors: MW 329.48, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-GOSISDBHSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.55
Compound (SMILES): N#CC1(Nc2cccnc2)CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1
InChIKey: PVQYUXJUBSYORS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.54, ALogP 3.76, HBA 5, HBD 2, PSA 81.05, QED 0.6
Compound (SMILES): OC1(c2ccc(I)cc2)c2ccccc2C2=NCCN21
InChIKey: LUUUMVZNPJBMBU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 376.2, ALogP 2.56, HBA 3, HBD 1, PSA 35.83, QED 0.78
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F
InChIKey: BWZWWQQDZNDGJA-VBVNFKHJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 496.53, ALogP 1.53, HBA 6, HBD 3, PSA 133.91, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(I)ccn1
InChIKey: WGCULUFWZAWYAM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 504.24, ALogP 4.13, HBA 5, HBD 3, PSA 125.82, QED 0.43
Compound (SMILES): COc1ccnc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: JRTFNBZVKJXAET-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.37, ALogP 3.53, HBA 6, HBD 3, PSA 135.05, QED 0.54
Compound (SMILES): CC12CCC3C(C1CCC2=O)[C@H](Sc1ccccc1)CC1=C(Oc2ccccc2)C(=O)CCC13C
InChIKey: CPKALGQGRVBNFS-WZXRMUBCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 486.68, ALogP 7.26, HBA 4, HBD 0, PSA 43.37, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1
InChIKey: UDESZXCXPFWRNB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.79, ALogP 4.18, HBA 5, HBD 3, PSA 125.82, QED 0.55
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccncc2)CC1
InChIKey: KTCLVXGQFKUEEA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 435.55, ALogP 3.14, HBA 4, HBD 0, PSA 70.58, QED 0.6
Compound (SMILES): COCc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: UWOGACPKMAWKNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 template primer
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.58, ALogP 2.82, HBA 6, HBD 2, PSA 107.63, QED 0.55
Compound (SMILES): CC[C@H]1CC2[C@@H](CC(=O)OC)[C@@H](Cc3ccccc3)CC1N2C
InChIKey: LDOYMNHWVXMDAX-HZOPKGLOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 315.46, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)CNc2ccccc2)CC1
InChIKey: LGHJIWYJJJEPSQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.41, ALogP 1.9, HBA 5, HBD 1, PSA 72.26, QED 0.9
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: ZKQWWXIFUZTGEM-ZRZIZSTPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 495.5, ALogP -0.72, HBA 6, HBD 5, PSA 176.56, QED 0.24
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)C
InChIKey: RBYRODYUDYXHGH-ARENWVFISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 396.37, ALogP -0.86, HBA 5, HBD 4, PSA 147.46, QED 0.4
Compound (SMILES): CC(=O)N(O)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(N)=O
InChIKey: XXZXWLOQXCADNG-WPRPVWTQSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP -1.25, HBA 5, HBD 4, PSA 141.83, QED 0.33
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cc(CNC(=O)OC(C)(C)C)cs3)ccc2[nH]1
InChIKey: XIGJGOGOOCFYJY-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Displacement of 5.8 uM [3H]-oncodazole from homogeneous tubulin.
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 430.49, ALogP 4.06, HBA 7, HBD 3, PSA 122.41, QED 0.52
Compound (SMILES): CCCCC(Sc1nc(SC)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: QTTSJEKMEXWFGM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA from Adenosine A1 receptor from rat whole brain
Measurement: Ki = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 387.53, ALogP 3.67, HBA 7, HBD 1, PSA 86.69, QED 0.36
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cc(CC#N)cs3)ccc2[nH]1
InChIKey: BTJVRLJIZSTOKJ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Displacement of 5.8 uM [3H]-oncodazole from homogeneous tubulin.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 340.36, ALogP 3.1, HBA 6, HBD 2, PSA 107.87, QED 0.71
Compound (SMILES): N#CC(c1cncs1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: UAWYOQSTXJUTJU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.55, ALogP 4.07, HBA 5, HBD 0, PSA 60.23, QED 0.61
Compound (SMILES): Cn1cccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: DPOQUZXQGFJOFN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.54, ALogP 3.96, HBA 4, HBD 0, PSA 52.27, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCC(=O)OCC1(CO)C/C(=C\C(=O)OC)CO1
InChIKey: UJWNKQHYTRYFHD-HMMYKYKNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 412.57, ALogP 4.48, HBA 6, HBD 1, PSA 82.06, QED 0.23
Compound (SMILES): OC1(c2ccc(F)cc2)c2ccccc2C2=NCCCN21
InChIKey: JFKCRCBRISDQOS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 282.32, ALogP 2.49, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): OC1(c2ccc(F)cc2)c2ccccc2C2=NCCN21
InChIKey: FVOUPQLWOHOBOF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 268.29, ALogP 2.09, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#N)ccc1-2
InChIKey: UGHWRPXZRCYTTI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 310.31, ALogP 1.51, HBA 6, HBD 0, PSA 88.22, QED 0.78
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)(C)C
InChIKey: ATSSHNJAIAVZPM-XBUJOUKBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.53, ALogP 1.16, HBA 5, HBD 3, PSA 124.68, QED 0.43
Compound (SMILES): O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccccn1
InChIKey: FKVRHGUQCGANOM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 428.4, ALogP 4.68, HBA 5, HBD 3, PSA 125.82, QED 0.41
Compound (SMILES): COC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: DJNHHASAPQZIRO-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 549.53, ALogP 3.37, HBA 7, HBD 1, PSA 106.53, QED 0.45
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)NC(=O)c1cccn12
InChIKey: NINHKRHIVCXCNS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 233.18, ALogP -1.5, HBA 5, HBD 2, PSA 97.27, QED 0.42
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2NC1=O
InChIKey: OLFLSCYCOPOYSB-LFPIHBKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 477.47, ALogP 3.8, HBA 5, HBD 2, PSA 89.02, QED 0.59
Compound (SMILES): O=C(O)CCC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cccn21
InChIKey: NPVYXBLRLOVHRN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 409.21, ALogP 2.98, HBA 4, HBD 1, PSA 79.61, QED 0.77
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: ZISXJFRVMXBXDD-NBVRZTHBSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against retinoic Acid alpha receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.57, ALogP 7.42, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: PLHLCEHTTQIHQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 649.88, ALogP 5.24, HBA 7, HBD 3, PSA 140.97, QED 0.15
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: KWJAFFUEDWUZAR-WOVUZPOESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 649.83, ALogP 3.04, HBA 7, HBD 5, PSA 163.09, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C
InChIKey: RBYRODYUDYXHGH-NXSAJVQUSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 396.37, ALogP -0.86, HBA 5, HBD 4, PSA 147.46, QED 0.4
Compound (SMILES): COc1ccnc(C(=O)Nc2c(F)cccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: STILDWUGEWYVOG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.36, ALogP 3.67, HBA 6, HBD 3, PSA 135.05, QED 0.52
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C
InChIKey: DORYEHIVUYWMHP-XGSMPJOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 551.61, ALogP 0.67, HBA 6, HBD 4, PSA 153.78, QED 0.28
Compound (SMILES): CSCC(NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCCCC1C(=O)NC(C)(C)C
InChIKey: MATDMESVLVWDAX-ZJKCEDAESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 11.99 nM (pChEMBL 7.920000076293945)
Descriptors: MW 619.83, ALogP 3.55, HBA 7, HBD 4, PSA 123.66, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)C1CCCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: PWAMRQBZIMSSPD-KYVCLMRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 616.76, ALogP 2.07, HBA 7, HBD 5, PSA 166.75, QED 0.21
Compound (SMILES): CCC(Sc1nc(SC)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: CTAZJMUKYKCOMY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA from Adenosine A1 receptor from rat whole brain
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 359.48, ALogP 2.89, HBA 7, HBD 1, PSA 86.69, QED 0.41
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F
InChIKey: JGBXQUVWHQMUKA-LJLKZGIISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 509.53, ALogP -0.36, HBA 6, HBD 4, PSA 153.78, QED 0.28
Compound (SMILES): CCCCC(Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: PLZMNWQRIDASHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA from Adenosine A1 receptor from rat whole brain
Measurement: Ki = 0.939 nM (pChEMBL 9.029999732971191)
Descriptors: MW 356.46, ALogP 2.53, HBA 7, HBD 2, PSA 112.71, QED 0.5
Compound (SMILES): CC12CCC3C(CCC4=C(Oc5ccccc5)C(=O)CCC43C)C1CCC2=O
InChIKey: KMBJGBORVZMBPG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 378.51, ALogP 5.49, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CNC(=O)CC(=O)O)Cc1ccccc1
InChIKey: IJHVGBPKVAYMAD-OJBBTHRJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 614.74, ALogP 4.34, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Br)ccc1-2
InChIKey: NFMFVESVKLVYJR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.2, ALogP 2.4, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(=O)/C=C1\COC(CO)(COC(C)=O)C1
InChIKey: WHCRBJLPWCSNHP-QOMWVZHYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 482.7, ALogP 6.43, HBA 6, HBD 1, PSA 82.06, QED 0.12
Compound (SMILES): CC(C)N1C(=O)c2cccn2C(CC(=O)O)C1=O
InChIKey: BZIDGVAGHMIRJX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.25, ALogP 0.89, HBA 4, HBD 1, PSA 79.61, QED 0.81
Compound (SMILES): O=C(O)CC1C(=O)NC(=O)c2cccn21
InChIKey: LSKIBELYWJHTRB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 208.17, ALogP -0.23, HBA 4, HBD 2, PSA 88.4, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)CC1
InChIKey: WNWXKXRXXZUWLW-HNJDVHBFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to Somatostatin receptor type 2 was determined
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 619.83, ALogP 3.16, HBA 7, HBD 4, PSA 163.69, QED 0.2
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCO3)CC1)c1csc2ccc(F)cc12
InChIKey: ORGSQSTZLGJRRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 414.5, ALogP 4.01, HBA 6, HBD 1, PSA 45.17, QED 0.68
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccc(F)cc12
InChIKey: HHHBXYJMJDRSJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.53, ALogP 4.06, HBA 6, HBD 1, PSA 45.17, QED 0.66
Compound (SMILES): OC(CCN1CCN(c2cccc3[nH]ccc23)CC1)c1csc2ccc(F)cc12
InChIKey: GWCXMTRMKIIFDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 409.53, ALogP 4.77, HBA 4, HBD 2, PSA 42.5, QED 0.5
Compound (SMILES): O=C(O)CCC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cccn21
InChIKey: IDKAQALCVMXVGC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 381.21, ALogP 3.38, HBA 4, HBD 1, PSA 79.61, QED 0.81
Compound (SMILES): CCN(c1ncccc1CC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: GSMFRJRLFKAMMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 template primer
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 497.67, ALogP 4.26, HBA 5, HBD 2, PSA 98.4, QED 0.48
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(NS(C)(=O)=O)nc3cc2N1
InChIKey: JLOZHSNYHDAVSC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.4, ALogP 3.76, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(N)nc3cc2N1
InChIKey: RHZRYZUXBBLGGR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 295.31, ALogP 3.97, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): COc1ccc(CNc2cc(C(F)(F)F)c3cc4c(cc3n2)NC(C)(C)CC4)cc1
InChIKey: XTZSOANPEICZQS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 3217 nM (pChEMBL 5.489999771118164)
Descriptors: MW 415.46, ALogP 6.01, HBA 4, HBD 2, PSA 46.18, QED 0.55
Compound (SMILES): O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1
InChIKey: PYDCBYWMWBYISI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.77, ALogP 4.32, HBA 5, HBD 3, PSA 125.82, QED 0.53
Compound (SMILES): O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc([N+](=O)[O-])ccn1
InChIKey: PDSGSWUNDWJOFE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.33, ALogP 3.57, HBA 7, HBD 3, PSA 168.96, QED 0.37
Compound (SMILES): CC(C)CNC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(C)(C)C
InChIKey: CIVNCBRCDVJBKZ-KKUQBAQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 34.99 nM (pChEMBL 7.460000038146973)
Descriptors: MW 583.73, ALogP 2.71, HBA 6, HBD 5, PSA 163.09, QED 0.23
Compound (SMILES): CCCC(Sc1nc(S)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: COMOYSAYNXMJSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA from Adenosine A1 receptor from rat whole brain
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 359.48, ALogP 2.85, HBA 7, HBD 2, PSA 86.69, QED 0.31
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)(C)C)C(C)C
InChIKey: JKDYLCSAVVWVSX-RYLNMFRWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 537.58, ALogP 0.28, HBA 6, HBD 4, PSA 153.78, QED 0.3
Compound (SMILES): C[C@H]1[C@@H](C)Oc2c3c(c4c(-c5ccccc5)cc(=O)oc4c2[C@@H]1O)OC(C)(C)C=C3
InChIKey: BXENDTPSKAICGV-PXIJXODZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 404.46, ALogP 5.09, HBA 5, HBD 1, PSA 68.9, QED 0.57
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(c1ccccc1)C(=O)c1cccn12
InChIKey: BQDCKEZUTCRBKO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.28, ALogP 0.42, HBA 5, HBD 1, PSA 88.48, QED 0.61
Compound (SMILES): C[C@@H]1[C@@H](C)Oc2c3c(c4c(-c5ccccc5)cc(=O)oc4c2[C@@H]1O)OC(C)(C)C=C3
InChIKey: BXENDTPSKAICGV-ZMOMAAQPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.46, ALogP 5.09, HBA 5, HBD 1, PSA 68.9, QED 0.57
Compound (SMILES): C[S+]([O-])c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
InChIKey: QAVMJCZGFFCCRL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 342.39, ALogP 4.13, HBA 3, HBD 1, PSA 47.98, QED 0.79