lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1CCC(C(N)=O)CC1
InChIKey: BBSWOAJSCKRJDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.2 mM ATP
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 478.62, ALogP 3.76, HBA 6, HBD 1, PSA 98.29, QED 0.39
Compound (SMILES): O=C(CN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: QYKWQRAFIZLFAO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.86, ALogP 4.18, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1ccc(F)cc1
InChIKey: UTSVFENYHGEOSM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 345.85, ALogP 4.49, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1c[nH]c2ncccc12
InChIKey: CASUKCWJIMZQFD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.88, ALogP 4.23, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): Clc1ccc(N2CCC3CCC(C2)N3Cc2c[nH]c3ncccc23)cc1
InChIKey: UPZQTOBGZYRXMC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 335.5 nM (pChEMBL 6.46999979019165)
Descriptors: MW 366.9, ALogP 4.46, HBA 3, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): O=C(CCCN1CC2CC1N(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: ZBMQPMVISGXIDJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.87, ALogP 4.61, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Clc1ccc(N2CC3CC2CN3Cc2c[nH]c3ncccc23)cc1
InChIKey: YOODWDNGWLMMGG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 338.84, ALogP 3.68, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O
InChIKey: WRBGCYVAJRRQKP-STDAJNJZSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of TPA-induced AP1 transfected in HEK293 cells assessed as inhibition of beta-lactamase reporter activity treated 1 hr before TPA stimulation measured after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.54, ALogP -0.15, HBA 10, HBD 4, PSA 159.82, QED 0.39
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2ccccc12
InChIKey: LKNIJKKUVKJWHH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from NMDA NR2B receptor in Wistar rat cerebral cortex membrane
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 332.45, ALogP 4.31, HBA 2, HBD 1, PSA 36.1, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(C(=O)CN3CCC(Cc4ccccc4)CC3)c2c1
InChIKey: ZILBUEHCEJYIFB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat cerebral cortex glutamate NMDA receptor GluN2B subunit after 120 mins by scintillation counting analysis
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 362.47, ALogP 4.31, HBA 3, HBD 1, PSA 45.33, QED 0.66
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: DFBYKWKCUIKCPG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO cells
Measurement: Ki = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 508.71, ALogP 6.63, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: TZZKWSLLNPOOCC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.72, ALogP 6.99, HBA 3, HBD 0, PSA 15.71, QED 0.28
Compound (SMILES): CN(CCCC12CCC(c3ccccc31)c1ccccc12)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: AQQFXOLTZFTABW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.75, ALogP 7.38, HBA 3, HBD 0, PSA 15.71, QED 0.25
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccnc2ccccc12
InChIKey: BWOICBFNIQMBIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 428.44, ALogP 5.57, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCc1cnoc1
InChIKey: GHLUIYDWZFXEEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.24, ALogP 3.76, HBA 6, HBD 2, PSA 80.05, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccc2ccccc2n1
InChIKey: HDMVKFBSOGSVEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.34, ALogP 5.32, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): COc1ccc(Cl)c2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIKey: FAZJTQVDAJDGAY-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Induction of NF-kappaB p65 nuclear translocation in HUVEC cells by immunostaining
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.85, ALogP 3.66, HBA 7, HBD 1, PSA 84.42, QED 0.67
Compound (SMILES): CC(C)N(CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O)C(C)C
InChIKey: DWDYTNBJCKOHTA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 4758 nM (pChEMBL 5.320000171661377)
Descriptors: MW 593.64, ALogP 7.34, HBA 4, HBD 0, PSA 30.03, QED 0.26
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: QWBJTXQXVHSIER-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 565.59, ALogP 6.61, HBA 4, HBD 1, PSA 38.82, QED 0.28
Compound (SMILES): CC(C)CNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: IRBLDGMIGSNXLP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 565.59, ALogP 6.47, HBA 4, HBD 1, PSA 38.82, QED 0.3
Compound (SMILES): O=C1N(CCNCC2CCCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: AQGQQVZAISJFLE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 605.65, ALogP 7.39, HBA 4, HBD 1, PSA 38.82, QED 0.26
Compound (SMILES): O=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: NJDAIEKCJUPYPX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 563.57, ALogP 6.32, HBA 4, HBD 0, PSA 30.03, QED 0.34
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc(C(=O)NCCC(=O)O)cc3)cccc21
InChIKey: DEGSBCDGZXIDKC-UHFFFAOYSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta5 receptor by TRF assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 354.37, ALogP 2.15, HBA 6, HBD 3, PSA 119.47, QED 0.62
Compound (SMILES): CN(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: UCQNMJXTWOYVNH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO cells
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 536.19, ALogP 7.72, HBA 5, HBD 0, PSA 18.95, QED 0.23
Compound (SMILES): CN(CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: DSRXHDAICZGTCK-ORBVJSQLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO cells
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 533.18, ALogP 8.01, HBA 4, HBD 0, PSA 15.71, QED 0.19
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(-c3ccc(OCC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: RUUTXFMIBONPLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 544.42, ALogP 5.14, HBA 8, HBD 2, PSA 119.23, QED 0.28
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNc2ccncc2)cc1
InChIKey: VYPKHOXNUAQROR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal FLAG-tagged human HDAC3 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 394.48, ALogP 5.2, HBA 4, HBD 3, PSA 80.04, QED 0.39
Compound (SMILES): O=C1N(CCCN2CCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: ZQXJEKRACRYDRN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 2381 nM (pChEMBL 5.619999885559082)
Descriptors: MW 577.6, ALogP 6.71, HBA 4, HBD 0, PSA 30.03, QED 0.3
Compound (SMILES): O=C1N(CCN2CCCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: AWCUCKNTBFFHCS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 3176 nM (pChEMBL 5.5)
Descriptors: MW 577.6, ALogP 6.71, HBA 4, HBD 0, PSA 30.03, QED 0.31
Compound (SMILES): CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: FACAOOJHBRIGQV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 447.41, ALogP 3.85, HBA 4, HBD 1, PSA 38.82, QED 0.73
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CN(CCC(=O)O)C4=O)cccc21
InChIKey: FZSPARDKXKVYGG-UHFFFAOYSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta5 receptor by TRF assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 366.38, ALogP 2.38, HBA 6, HBD 2, PSA 110.68, QED 0.72
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CCN(CCC(=O)O)C4=O)cccc21
InChIKey: VREIRRHIFCOWDQ-UHFFFAOYSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta5 receptor by TRF assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.4, ALogP 2.42, HBA 6, HBD 2, PSA 110.68, QED 0.7
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CCCN(CCC(=O)O)C4=O)cccc21
InChIKey: AGJHDEIJXGZDRQ-UHFFFAOYSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta5 receptor by TRF assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.43, ALogP 2.81, HBA 6, HBD 2, PSA 110.68, QED 0.69
Compound (SMILES): O=C(O)CCN1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: ICQZVEJBMQHJOC-UHFFFAOYSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta5 receptor by TRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 406.44, ALogP 3.12, HBA 6, HBD 2, PSA 96.69, QED 0.68
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LAOIXCWRAVHELQ-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.41, ALogP 0.87, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OFSFZJBUKPTLGL-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC1)c1ccccc1N2
InChIKey: CILDROBPHGWMGB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 544.14, ALogP 6.55, HBA 6, HBD 1, PSA 43.34, QED 0.34
Compound (SMILES): O=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: OXJGPZFAZUEPIX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 682.85, ALogP 7.43, HBA 8, HBD 0, PSA 48.49, QED 0.14
Compound (SMILES): C[C@H]1C2Cc3cc4nc[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: UOWGKJIQQSGDIA-NNZWLKQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 295.43, ALogP 3.5, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIKey: DGJZJCIAWLMRBY-ZHZULCJRSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.9, ALogP 4.26, HBA 4, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): C/C(=C/CCC(=O)Nc1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)c1ccc(C)cc1Cl
InChIKey: VRASTSUSNMWYCW-LMXLVEHLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 482.41, ALogP 7.42, HBA 2, HBD 2, PSA 66.4, QED 0.35
Compound (SMILES): C/C(=C/CCC(=O)Nc1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)c1ccc(C)cc1Cl
InChIKey: JGEXIGKIMXNLEM-LMXLVEHLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 498.41, ALogP 7.25, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): C/C(=C\CCC(=O)Nc1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)c1ccc(C)cc1Cl
InChIKey: JGEXIGKIMXNLEM-JJPRUIFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 3272 nM (pChEMBL 5.489999771118164)
Descriptors: MW 498.41, ALogP 7.25, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): Cc1ccc(-c2ccccc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: QKPDOHLBPVZBKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 536.48, ALogP 7.99, HBA 3, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): CCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: YPOXRWBHPLIZDK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 1676 nM (pChEMBL 5.78000020980835)
Descriptors: MW 461.44, ALogP 4.24, HBA 4, HBD 1, PSA 38.82, QED 0.63
Compound (SMILES): CC(C)NCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: YNNJYRPLVQZFTC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 475.46, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.63
Compound (SMILES): O=C1N(CCNCC2CC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: HFUHBOZRXJGZGY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 487.48, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.55
Compound (SMILES): O=C1N(CCNC2CCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: MDYPWJYGLCDMIE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 487.48, ALogP 4.78, HBA 4, HBD 1, PSA 38.82, QED 0.61
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: MLCFOKYQRPBDTP-UHFFFAOYSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta5 receptor by TRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 526.55, ALogP 4.59, HBA 8, HBD 2, PSA 115.15, QED 0.38
Compound (SMILES): O=C(O)CC(c1cccnc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: IZJKOCVIGXNCTL-UHFFFAOYSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta5 receptor by TRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.53, ALogP 4.25, HBA 7, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4Br)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CTTKAGNGUOSFJK-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.32, ALogP 1.49, HBA 9, HBD 3, PSA 113.52, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4I)ncnc32)[C@H](O)[C@@H]1O
InChIKey: USPPAJLUQVHBJV-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 500.32, ALogP 1.33, HBA 9, HBD 3, PSA 113.52, QED 0.27
Compound (SMILES): Cc1nc2cc3c(cc2[nH]1)[C@@]1(C)CCN(CC2CC2)C(C3)[C@@H]1C
InChIKey: PVOGJENIZFDIAO-BFKPJKFSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 309.46, ALogP 3.81, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): C[C@H]1C2Cc3cc4nc(O)[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OLUCJWVQCYRBTG-LFVLMCKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 311.43, ALogP 3.2, HBA 3, HBD 2, PSA 52.15, QED 0.9
Compound (SMILES): C[C@H]1C2Cc3cc4nn[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VKWYVNKUABAQRG-ABRORHJPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 296.42, ALogP 2.89, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): C[C@H]1C2Cc3ccc4[nH]cnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: LDRBAEPMWJIAHQ-RIIOYKDLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 295.43, ALogP 3.5, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): Cc1nc2c3c(ccc2[nH]1)CC1[C@H](C)[C@]3(C)CCN1CC1CC1
InChIKey: WNNMSXHAHUUIPN-HQWCKNPASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.46, ALogP 3.81, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): C[C@H]1C2Cc3ccc4[nH]nnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: CZRWDWGQXCPHDZ-DQMVDXCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 296.42, ALogP 2.89, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC
InChIKey: UUVKABIGWGMYCE-FLMGFEAJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 326.44, ALogP 1.7, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)c1
InChIKey: OIANGKGOYKDGQV-AWEZNQCLSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 366.85, ALogP 4.86, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccccc2OCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: RKSMNJGZGUGXBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 520.41, ALogP 7.28, HBA 3, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): Cc1ccc(-n2nncc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: NFHRPWYBGVVVMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 527.43, ALogP 5.91, HBA 6, HBD 2, PSA 97.11, QED 0.28
Compound (SMILES): c1ccc2c(CCN3CCCC(c4ccnc(NC5CC5)n4)C3)c[nH]c2c1
InChIKey: BWRZYJMZRBKIAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by FLIPR
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 361.49, ALogP 3.95, HBA 4, HBD 2, PSA 56.84, QED 0.7
Compound (SMILES): c1ccc2c(CCN3CCCC(c4ccnc(NCC5CC5)n4)C3)c[nH]c2c1
InChIKey: DRZMEJAAZMHAGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by FLIPR
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 375.52, ALogP 4.2, HBA 4, HBD 2, PSA 56.84, QED 0.65
Compound (SMILES): CC(Nc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1)C1CC1
InChIKey: XYDGXBHPJFOPKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by FLIPR
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.55, ALogP 4.59, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): CCCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: QDSGWTHAIXUZQT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 475.46, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.57
Compound (SMILES): CC(C)CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: DPRJMIDMOOVGCT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 489.49, ALogP 4.88, HBA 4, HBD 1, PSA 38.82, QED 0.54
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: ZBVIRJRRQRKZEM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 489.49, ALogP 5.02, HBA 4, HBD 1, PSA 38.82, QED 0.5
Compound (SMILES): CCN(CC)CCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: PBHBYYYIKRUVKK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 489.49, ALogP 4.98, HBA 4, HBD 0, PSA 30.03, QED 0.52
Compound (SMILES): COC(=O)NC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JKHYOWBRQRJSTQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: DEVYAXBKQQLYGQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.33, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1ccc(-c2noc(C(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: SCUTUKVFQDAOCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 365.45, ALogP 2.36, HBA 6, HBD 0, PSA 85.53, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(CC(C)(C)C)[nH]n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: PULNPRPJQNBQTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.51, ALogP 2.99, HBA 4, HBD 1, PSA 75.29, QED 0.89
Compound (SMILES): Cc1ccc(-n2nccc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: JQEHHYUUNKMJPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 526.45, ALogP 6.51, HBA 5, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): Cc1ccc(-n2ncc(C)c2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: JVAVCUSDGJWPTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.47, ALogP 6.82, HBA 5, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): Cc1ccc(-n2nccc2OCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: DVQFQVWVWYCDHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 510.38, ALogP 5.8, HBA 5, HBD 2, PSA 93.45, QED 0.31
Compound (SMILES): Cc1ccc(-c2c(SCC(=O)Nc3ccc(-c4ccc(CC(=O)O)cc4)cc3Cl)cnn2C)c(Cl)c1
InChIKey: CPIULLPZAYZFJW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 540.47, ALogP 6.73, HBA 5, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): CCCNc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1
InChIKey: IEGZIQZAYQOURF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 363.51, ALogP 4.2, HBA 4, HBD 2, PSA 56.84, QED 0.66
Compound (SMILES): Fc1ccc2[nH]cc(CCN3CCCC(c4ccnc(NC5CC5)n4)C3)c2c1
InChIKey: BSUPTTROFNUYJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by FLIPR
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.48, ALogP 4.09, HBA 4, HBD 2, PSA 56.84, QED 0.68
Compound (SMILES): O=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: PAUCBEYUHQSRSV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 487.48, ALogP 4.73, HBA 4, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): CCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: JNSDWRYEOZHWLE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 3103 nM (pChEMBL 5.510000228881836)
Descriptors: MW 431.62, ALogP 5.35, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CC(=O)CN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: SFJKZKRGYFETAG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.61, ALogP 4.53, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1
InChIKey: RNDGTSGYNDTFOA-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 402.43, ALogP 3.19, HBA 5, HBD 4, PSA 131.11, QED 0.29
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1F
InChIKey: GHQKYJKUIMNJCW-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 420.42, ALogP 3.33, HBA 5, HBD 4, PSA 131.11, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: FIZABJIHLMFJDT-PERKRYKHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 420.58, ALogP 3.42, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-AGHHOFFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)C2CCCCC2(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: FHAQNEGYMLAOHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.54, ALogP 3.17, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)C2CCCCC2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: NZIJRFICRMNCGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.51, ALogP 2.78, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)o1
InChIKey: CUHPRPSWISMFMH-MDWZMJQESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.3, ALogP 2.51, HBA 5, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): Cc1ccc(-c2c(SCC(=O)Nc3ccc(-c4ccc(OCC(=O)O)cc4)cc3Cl)ccn2C)c(Cl)c1
InChIKey: MNXOCSPFGUAMNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 2679 nM (pChEMBL 5.570000171661377)
Descriptors: MW 555.48, ALogP 7.17, HBA 5, HBD 2, PSA 80.56, QED 0.21
Compound (SMILES): Cc1ccc(-n2c(C)cnc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: OPULJURKAOMYQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 540.47, ALogP 6.82, HBA 5, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): Cc1ccc(-n2cc(C)nc2SCC(=O)Nc2ccccc2Cl)c(Cl)c1
InChIKey: TYHSHNHVWHLUBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.34, ALogP 5.53, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1)c1ccncc1
InChIKey: DANMZYPKFBATPO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal FLAG-tagged human HDAC3 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 5384 nM (pChEMBL 5.269999980926514)
Descriptors: MW 408.51, ALogP 5.22, HBA 4, HBD 2, PSA 71.25, QED 0.43
Compound (SMILES): Cc1c(CNc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cnn1C
InChIKey: XIFCOCFVEFTGAZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal FLAG-tagged human HDAC3 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 411.51, ALogP 4.84, HBA 5, HBD 3, PSA 84.97, QED 0.4
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CN2CCC3(CCNC3)CC2)cc1
InChIKey: CFNXHQHHZZDTSQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal FLAG-tagged human HDAC3 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 6928 nM (pChEMBL 5.159999847412109)
Descriptors: MW 440.59, ALogP 4.76, HBA 4, HBD 3, PSA 70.39, QED 0.5
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIKey: LZBKXQAVFZXXKI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal FLAG-tagged human HDAC3 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 16480 nM (pChEMBL 4.78000020980835)
Descriptors: MW 440.59, ALogP 4.91, HBA 4, HBD 3, PSA 70.39, QED 0.49
Compound (SMILES): Fc1cccc2c(CCN3CCCC(c4ccnc(NC5CC5)n4)C3)c[nH]c12
InChIKey: RDEFRPKDNCMTEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by FLIPR
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 379.48, ALogP 4.09, HBA 4, HBD 2, PSA 56.84, QED 0.68
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCO)CN3c2ccccc2)c2ccccc21
InChIKey: WKHQHQNKNHJSFM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 2639 nM (pChEMBL 5.579999923706055)
Descriptors: MW 433.6, ALogP 3.93, HBA 4, HBD 1, PSA 47.02, QED 0.79
Compound (SMILES): CNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: IDXQXXMUKWSUCZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.64, ALogP 4.16, HBA 4, HBD 1, PSA 38.82, QED 0.75
Compound (SMILES): CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: SPEMYEUTUHZLSU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 2064 nM (pChEMBL 5.679999828338623)
Descriptors: MW 460.67, ALogP 4.55, HBA 4, HBD 1, PSA 38.82, QED 0.64
Compound (SMILES): CC(C)NCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: DBUJJGVEYVDIRQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 5016 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.69, ALogP 4.94, HBA 4, HBD 1, PSA 38.82, QED 0.64
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)c(F)c1
InChIKey: PEPDHHDQCCNILN-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 420.42, ALogP 3.33, HBA 5, HBD 4, PSA 131.11, QED 0.28
Compound (SMILES): CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1
InChIKey: JJPKCGYTCKVOEU-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 425.47, ALogP 4.1, HBA 5, HBD 4, PSA 130.69, QED 0.28
Compound (SMILES): CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1F
InChIKey: IJFAOCYEADEWAV-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 443.46, ALogP 4.24, HBA 5, HBD 4, PSA 130.69, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1)NO
InChIKey: RDYLEVRHTUDZCQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant N-terminal histidine-tagged HDAC6 expressed in baculovirus by fluorimetry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 340.42, ALogP 4.14, HBA 3, HBD 3, PSA 78.43, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NCc2nccs2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: BDOBNHGYFGVFDD-HSZRJFAPSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 507.58, ALogP 6.65, HBA 4, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2nccs2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: BDOBNHGYFGVFDD-QHCPKHFHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.58, ALogP 6.65, HBA 4, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): Cc1ccc(-c2nc(CC3CCCCC3)cs2)cc1S(=O)(=O)N1CCOCC1
InChIKey: OGNXMBCUTKGOQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.6, ALogP 4.26, HBA 5, HBD 0, PSA 59.5, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-ZNLUXHQJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(CC(C)(C)C)cs2)cc1S(=O)(=O)N1CCOCC1
InChIKey: RJAYJQVMQVZMSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 394.56, ALogP 3.73, HBA 5, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc(C(C)(C)C)cs2)cc1S(=O)(=O)N1CCOCC1
InChIKey: RVRHTFXOZMGCTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 380.54, ALogP 3.44, HBA 5, HBD 0, PSA 59.5, QED 0.82
Compound (SMILES): Cc1ccc(-c2nnn(CC(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: RCYZPHZEUPMHMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 379.49, ALogP 1.72, HBA 7, HBD 0, PSA 90.21, QED 0.8
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-JVZYCSMKSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -2
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): Cc1ccc(-c2nnsc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: UDTVMTVICUTHFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 544.49, ALogP 6.85, HBA 6, HBD 2, PSA 92.18, QED 0.24
Compound (SMILES): Cc1ccc(-c2ncsc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: YMQOWLPINZUWMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 543.5, ALogP 7.45, HBA 5, HBD 2, PSA 79.29, QED 0.23
Compound (SMILES): Cc1ccc(-c2ncoc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: HUEJXSWODVTQAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 527.43, ALogP 6.98, HBA 5, HBD 2, PSA 92.43, QED 0.24