lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)CCCSC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HECBRMPKGMWNPZ-ZHBFVTLJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 585.77, ALogP 2.61, HBA 6, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): C[C@@H](COc1ccccc1Cl)n1nc(N2CCNCC2)ccc1=O
InChIKey: CANDRMATFQVMGD-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.83, ALogP 1.95, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): CCC(=O)CCSC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KTKIVEVHKYCBPT-IYNDAXALSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.74, ALogP 2.22, HBA 6, HBD 5, PSA 149.26, QED 0.28
Compound (SMILES): CCN(CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: OXXWFUQKMJSKBO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 346.39, ALogP 1.1, HBA 7, HBD 3, PSA 101.98, QED 0.39
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CSCCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: HBPIRFOTRWYEMS-DBXVSBKESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 559.69, ALogP 1.33, HBA 6, HBD 6, PSA 169.49, QED 0.25
Compound (SMILES): Clc1ccccc1CCOc1cncc(N2CCNCC2)n1
InChIKey: SJCOZNMAFPWOOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 318.81, ALogP 2.16, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): O=c1ccc(N2CCNCC2)nn1CCOc1ccccc1Cl
InChIKey: ULTUTYRTZUGKHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.81, ALogP 1.39, HBA 6, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)=O
InChIKey: NPEJHDQUNGKNRD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 expressed in CHO cells assessed as inhibition of IL-8-induced chemotaxis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.37, ALogP 0.63, HBA 7, HBD 3, PSA 119.05, QED 0.39
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: ZEKJNLVRFKSDCF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 expressed in CHO cells assessed as inhibition of IL-8-induced chemotaxis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 394.43, ALogP 2.29, HBA 7, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)cc1
InChIKey: SWKDNWUHHADZQN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 expressed in CHO cells assessed as inhibition of IL-8-induced chemotaxis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 412.42, ALogP 2.43, HBA 7, HBD 3, PSA 101.98, QED 0.31
Compound (SMILES): CCCc1cc(N2CCCC(O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: AQTGJJPOCBCGFT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: FTSQTLCAVRPYJK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCNCC2)nc2sc(C(N)=O)c(N)c12
InChIKey: MNHPQFWACBMBQT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.43, ALogP 1.34, HBA 6, HBD 3, PSA 97.27, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCNCC4)ccc3o2)ccc2[nH]ccc12
InChIKey: DHUPFOOXPODTRC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Mus musculus
UniProt: Q02111
Assay: Inhibition of PKCtheta in C57BL/6 mouse T cells assessed as inhibition of anti-CD3 and anti-CD28-induced IL2 production after 20 to 24 hrs by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.56, ALogP 5.31, HBA 6, HBD 3, PSA 92.91, QED 0.33
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CSCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: CQGIRPBSYFNUPL-OQRYQMPQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 545.66, ALogP 0.94, HBA 6, HBD 6, PSA 169.49, QED 0.29
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CC[N+](C)([O-])CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: KXRUTZLUYFIXDZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Mus musculus
UniProt: Q02111
Assay: Inhibition of PKCtheta in C57BL/6 mouse T cells assessed as inhibition of anti-CD3 and anti-CD28-induced IL2 production after 20 to 24 hrs by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 492.58, ALogP 5.66, HBA 6, HBD 2, PSA 103.94, QED 0.24
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(OC)cc1
InChIKey: ZIJBOXGHIXDHNU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 expressed in CHO cells assessed as inhibition of IL-8-induced chemotaxis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.46, ALogP 2.3, HBA 8, HBD 3, PSA 111.21, QED 0.29
Compound (SMILES): C[C@@H]1CNCCN1c1ccc(=O)n(CCOc2ccccc2Cl)n1
InChIKey: PVDXSFFUEIMKOU-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.83, ALogP 1.77, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): O=c1ccc(N2CCNCC2)nn1CCOc1ccccc1C(F)(F)F
InChIKey: HKGGAOLOQBKMKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.36, ALogP 1.75, HBA 6, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccn1
InChIKey: NTNRTNFIIMITSQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 expressed in CHO cells assessed as inhibition of IL-8-induced chemotaxis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 395.42, ALogP 1.68, HBA 8, HBD 3, PSA 114.87, QED 0.31
Compound (SMILES): CCCc1cc(N2CCC(N)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: YMUVNLHJBBMIFJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 333.46, ALogP 1.86, HBA 6, HBD 3, PSA 111.26, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: DZIUPOCVDSYPSY-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by IMAP fluorescence polarization technology
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 476.58, ALogP 5.65, HBA 6, HBD 2, PSA 84.12, QED 0.34
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VSHFAZBXGXHGQO-BTDFZRAWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 570.69, ALogP 1.58, HBA 6, HBD 7, PSA 181.52, QED 0.13
Compound (SMILES): CCN(Cc1ccc(F)cc1)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: PEUJGVAASXDDNE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 expressed in CHO cells assessed as inhibition of IL-8-induced chemotaxis
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.45, ALogP 2.42, HBA 7, HBD 3, PSA 101.98, QED 0.29
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: BLVLSEPOIOLKDB-BTDFZRAWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 555.68, ALogP 2.15, HBA 5, HBD 6, PSA 169.49, QED 0.25
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: UQIBYWVWCZGXRK-FUTPGTCUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 566.7, ALogP 2.83, HBA 5, HBD 5, PSA 153.7, QED 0.28
Compound (SMILES): CC(=O)NCCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: DQIMPFMQPBIJFZ-MCEBTLFFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.86, ALogP 3.5, HBA 6, HBD 6, PSA 182.8, QED 0.15
Compound (SMILES): O=C(O)CCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: VGLDOTYMNLKSIR-AKQLPAHTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 715.85, ALogP 4.73, HBA 5, HBD 6, PSA 169.49, QED 0.1
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: WEUKJQCIVIFTNN-MCEBTLFFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 642.8, ALogP 4.05, HBA 5, HBD 5, PSA 153.7, QED 0.19
Compound (SMILES): CC1(C)NC(=O)C[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: XWFVREBOAYEGTM-JOYXZSCHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 653.78, ALogP 3.89, HBA 5, HBD 6, PSA 169.49, QED 0.14
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(=O)c1ccc(F)cc1
InChIKey: OBZIWGKHLUPWCT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 expressed in CHO cells assessed as inhibition of IL-8-induced chemotaxis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.43, ALogP 2.06, HBA 7, HBD 3, PSA 119.05, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: ZVYKWIXTSCOLQS-NYMACZPPSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 671.56, ALogP 3.16, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: MZPKCSOECXTYLC-ICTDUYRTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 685.59, ALogP 3.55, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: AEAYDNFPSLYSOA-UIUQJESISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 699.62, ALogP 3.94, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC(F)(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: QPHITNQZXAUFEI-ICTDUYRTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing activating Mn2+ by competitive binding assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 735.6, ALogP 4.19, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1174.44
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: ICOVQVRWYNMTQP-UXVOKYIZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 87200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 1188.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: CRTPOZWNLFMWPB-YQGVOMCUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of ADAM9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 987.25, ALogP 1.18, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RIIWGLKYAIUMGL-LQMNMMRTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 567.73, ALogP 3.05, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): CC(C)C[C@H]1CC(=O)NC(C)(C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: PFENCIHWAXWJGC-RNXOBYDBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 580.73, ALogP 3.22, HBA 5, HBD 5, PSA 153.7, QED 0.27
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LEWXBXMXEGUQKN-MKKRQWMVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 680.89, ALogP 3.73, HBA 6, HBD 6, PSA 178.36, QED 0.14
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC1=O
InChIKey: ANMUPVFDIZCWEB-KIHNNLCDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 679.9, ALogP 4.96, HBA 6, HBD 5, PSA 166.33, QED 0.14
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: MAUHIMNCPWDQKJ-VNNZRSTGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 651.81, ALogP 2.07, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: BXWCZIKNTJLQFL-LKZKAFSPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 701.83, ALogP 1.97, HBA 7, HBD 9, PSA 235.83, QED 0.07
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: OYYPQADPXQGLIL-UYDQTSAYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 715.85, ALogP 3.02, HBA 7, HBD 7, PSA 203.03, QED 0.12
Compound (SMILES): O=C(O)CCCCC[C@@H]1NC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: SIZHTDBLXAPBAY-DFZCOPKLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 782.76, ALogP 4.65, HBA 6, HBD 6, PSA 173.93, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: DTXHCWHOFIVYHH-VMXMFDLUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.68, ALogP -0.95, HBA 8, HBD 10, PSA 273.13, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCCC(=O)NO)NC1=O
InChIKey: CGGSYGIUDPYWMV-VMXMFDLUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 634.69, ALogP -1.53, HBA 9, HBD 11, PSA 285.16, QED 0.04
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YPXXHURYIWPWFC-MKKRQWMVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 643.83, ALogP 4.27, HBA 5, HBD 5, PSA 149.26, QED 0.18
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: ADVAWAGNRHNMPQ-ABYARXGNSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 646.79, ALogP 2.8, HBA 6, HBD 7, PSA 181.52, QED 0.09
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: KQFZOVRRCCMAER-QBCKSJLUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 665.83, ALogP 3.11, HBA 6, HBD 6, PSA 182.8, QED 0.16
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CSCCC(=O)O)NC1=O
InChIKey: RBNDDVXMSFXBNX-OXCFDMGDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 658.82, ALogP 1.61, HBA 7, HBD 7, PSA 198.59, QED 0.15
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(C)CC2)cc1
InChIKey: CBAXBKFTFAZJRB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 381.52, ALogP 4.11, HBA 4, HBD 1, PSA 47.02, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ccccc3)CC2)cc1
InChIKey: JTEFDNVSAKUQED-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 2106 nM (pChEMBL 5.679999828338623)
Descriptors: MW 485.67, ALogP 6.02, HBA 4, HBD 0, PSA 36.02, QED 0.35
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)nc(-c3ccccc3)n2)CC1
InChIKey: OMLUUSKSADPGDH-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of tritium-labeled 2MeSADP from human P2Y12 expressed in CHO cells measured after 2 hrs by scintillation counting method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 596.69, ALogP 2.32, HBA 9, HBD 3, PSA 163.29, QED 0.31
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ccsc3)CC2)cc1
InChIKey: NBTLLFDYGSFOBW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 491.7, ALogP 6.08, HBA 5, HBD 0, PSA 36.02, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3cccs3)CC2)cc1
InChIKey: HPLBEWFHWQSGMS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 1963 nM (pChEMBL 5.710000038146973)
Descriptors: MW 491.7, ALogP 6.08, HBA 5, HBD 0, PSA 36.02, QED 0.34
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: CSSIJRLCRZWQPJ-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity at human recombinant P2Y12 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 650.78, ALogP 3.15, HBA 8, HBD 3, PSA 161.48, QED 0.28
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ccco3)CC2)cc1
InChIKey: GLXWYQQJFYJTRN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.63, ALogP 5.62, HBA 5, HBD 0, PSA 49.16, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ccoc3)CC2)cc1
InChIKey: QYRIDQULGPNJJZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 475.63, ALogP 5.62, HBA 5, HBD 0, PSA 49.16, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ncc[nH]3)CC2)cc1
InChIKey: UHIQNBBDQHKNJV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 4445 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.64, ALogP 4.75, HBA 5, HBD 1, PSA 64.7, QED 0.46
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: DKSKRBVXRDGYAS-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccccc3F)CC2)cc1
InChIKey: FNPRFEGADGIAKY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 489.64, ALogP 5.86, HBA 4, HBD 1, PSA 47.02, QED 0.41
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccncc3)CC2)cc1
InChIKey: SRCHCGWKBLCANK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 4568 nM (pChEMBL 5.340000152587891)
Descriptors: MW 472.63, ALogP 5.11, HBA 5, HBD 1, PSA 59.91, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3nccn3C)CC2)cc1
InChIKey: WCLDGXPGWHNEMF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 4595 nM (pChEMBL 5.340000152587891)
Descriptors: MW 475.64, ALogP 4.45, HBA 6, HBD 1, PSA 64.84, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccccn3)CC2)cc1
InChIKey: SBIAACBNBGWKOI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 472.63, ALogP 5.11, HBA 5, HBD 1, PSA 59.91, QED 0.47
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: QSQVEBUZHUAEDX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 565.43, ALogP 5.11, HBA 6, HBD 3, PSA 131.03, QED 0.31
Compound (SMILES): C=CCCN1CCC(N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)CC1
InChIKey: LYRPGZVFVJKODV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.59, ALogP 5.05, HBA 4, HBD 1, PSA 47.02, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCC3CCCCC3)CC2)cc1
InChIKey: XZVUWHKJPBDVIT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 477.69, ALogP 6.45, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCC3CC3)CC2)cc1
InChIKey: KOPUPIPJZYWCGV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 435.61, ALogP 5.28, HBA 4, HBD 1, PSA 47.02, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3c[nH]cn3)CC2)cc1
InChIKey: OLAMPAYCRHDOSE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 461.61, ALogP 4.44, HBA 5, HBD 2, PSA 75.7, QED 0.49
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3cccc(F)c3)CC2)cc1
InChIKey: KNAWLGCFMHPKJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 489.64, ALogP 5.86, HBA 4, HBD 1, PSA 47.02, QED 0.41
Compound (SMILES): CCNC(=O)c1ccc(Oc2c(OC)cc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: JHMCYEDYNPVSNL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 583.45, ALogP 4.98, HBA 7, HBD 3, PSA 140.26, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccoc3)CC2)cc1
InChIKey: IKBFUMQNTMWCJI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 461.61, ALogP 5.31, HBA 5, HBD 1, PSA 60.16, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)c1
InChIKey: YCVNCIQWEODZQW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in CEM cells assessed as inhibition of PGD2-stimulated cell migration after 3 hrs by transwell migration assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 571.87, ALogP 5.93, HBA 5, HBD 3, PSA 121.8, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccsc3)CC2)cc1
InChIKey: HKTMYGZLERUFSV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.67, ALogP 5.78, HBA 5, HBD 1, PSA 47.02, QED 0.42
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccccc3)CC2)cc1
InChIKey: MCUUCGRZCLOQAB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 471.65, ALogP 5.72, HBA 4, HBD 1, PSA 47.02, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CC(C)c3ccccc3)CC2)cc1
InChIKey: UJJLKLKIVAJGRK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 485.67, ALogP 6.28, HBA 4, HBD 1, PSA 47.02, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccco3)CC2)cc1
InChIKey: IPEKTECOTLVVQL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 461.61, ALogP 5.31, HBA 5, HBD 1, PSA 60.16, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3cccs3)CC2)cc1
InChIKey: BBKZREMGMNWSDD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 477.67, ALogP 5.78, HBA 5, HBD 1, PSA 47.02, QED 0.42
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccc(C)cc3)CC2)cc1
InChIKey: GUIZSHZGBWRXCY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 485.67, ALogP 6.03, HBA 4, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ncc[nH]3)CC2)cc1
InChIKey: ZGQRBMJYBGTTBC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 461.61, ALogP 4.44, HBA 5, HBD 2, PSA 75.7, QED 0.49
Compound (SMILES): C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)cnc1C#N)c1ccc(F)cn1
InChIKey: XRMZZVRXPFSXIR-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM ATP as a substrate
Measurement: IC50 = 26880 nM (pChEMBL 4.570000171661377)
Descriptors: MW 364.39, ALogP 3.4, HBA 7, HBD 3, PSA 115.2, QED 0.61
Compound (SMILES): C[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(Cl)cc1
InChIKey: GGKOYZAFZZEFKZ-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 365.83, ALogP 3.6, HBA 7, HBD 2, PSA 94.02, QED 0.57
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(C(F)(F)F)CC4)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)s1
InChIKey: LBQLEKJHIUSGDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-552122 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 642.29, ALogP 8.08, HBA 8, HBD 0, PSA 82.52, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)c2ccccc12
InChIKey: FLUWUUPEIABQQO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 242.28, ALogP 3.35, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): N#Cc1ccc(N2CCCC2)c2ccccc12
InChIKey: JFYXSLMZYFZVGC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 222.29, ALogP 3.31, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)cnc2C)n[nH]1
InChIKey: OGOUUWVUPLCXQA-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM ATP as a substrate
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 327.37, ALogP 3.27, HBA 6, HBD 3, PSA 91.41, QED 0.67
Compound (SMILES): CCCN(CC)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: XPHKWIAETGQLDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 408.51, ALogP 2.24, HBA 8, HBD 1, PSA 105.54, QED 0.67
Compound (SMILES): CC(C)Oc1cc(Nc2cncc(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: NGMZLWDETZHMAI-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM ATP as a substrate
Measurement: IC50 = 15220 nM (pChEMBL 4.820000171661377)
Descriptors: MW 357.39, ALogP 3.44, HBA 7, HBD 3, PSA 100.64, QED 0.6
Compound (SMILES): CCCN(CCC)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: HVXCOLYHVNHNKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.54, ALogP 2.63, HBA 8, HBD 1, PSA 105.54, QED 0.62
Compound (SMILES): CCN(CC(F)(F)F)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: YQIGPSHQXOMOQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.45, ALogP 2.4, HBA 8, HBD 1, PSA 105.54, QED 0.64
Compound (SMILES): C[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: PNFXHJHLWYEAPD-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.37, ALogP 3.08, HBA 7, HBD 2, PSA 94.02, QED 0.59
Compound (SMILES): Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: PIRRYRRDDTYFPP-VIFPVBQESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 339.34, ALogP 2.23, HBA 8, HBD 3, PSA 128.09, QED 0.65
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N[C@@H]2CCc3ccccc32)ncn1
InChIKey: XILUZFJBSJGJSN-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 343.39, ALogP 2.87, HBA 7, HBD 2, PSA 94.02, QED 0.59
Compound (SMILES): Cc1cc(Nc2cnc(C#N)c(NC(C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: KJMALBRUCRDMTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM ATP as a substrate
Measurement: IC50 = 12770 nM (pChEMBL 4.889999866485596)
Descriptors: MW 338.35, ALogP 2.83, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: DCQUEYKYABNNDA-VIFPVBQESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 353.37, ALogP 2.53, HBA 8, HBD 3, PSA 128.09, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(N[C@H](C)c3ncc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: DCQUEYKYABNNDA-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM ATP as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.37, ALogP 2.53, HBA 8, HBD 3, PSA 128.09, QED 0.64
Compound (SMILES): CCCN(CC(F)(F)F)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: PEMDGSTUSDIADL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.48, ALogP 2.79, HBA 8, HBD 1, PSA 105.54, QED 0.6
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N2CCCC2c2ccc(F)cc2)ncn1
InChIKey: WNDJXHTVTVODGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.41, ALogP 3.25, HBA 7, HBD 1, PSA 85.23, QED 0.59
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1O
InChIKey: HOHGWOUABYDGBN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate assessed as formation of DOPAchrome preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 262.22, ALogP 0.15, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=N)NC2=O)ccc1O
InChIKey: ICKPGBPIOPGQTC-UITAMQMPSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  5020 nM (pChEMBL 5.298999786376953)
Descriptors: MW 250.28, ALogP 1.54, HBA 5, HBD 3, PSA 82.41, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1
InChIKey: RHVHNNKSHMILLK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.3, ALogP 5.74, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CCSc1nnc(NC(=O)c2ccc(Br)s2)s1
InChIKey: RRDSJRQNQLZRDM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorimetry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 350.29, ALogP 3.73, HBA 6, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): c1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1
InChIKey: SYZTWBPKCRNLCK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.45, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC)cc3)nnn2-c2nonc2N)cc1
InChIKey: MGUQKBPSRZJMHA-ZMOGYAJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.47, ALogP 2.46, HBA 11, HBD 2, PSA 155.57, QED 0.28
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: XQCHCSNWSFGELX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.55, ALogP 3.91, HBA 6, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): CCN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12
InChIKey: YIXLTPMJQGWREY-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.98, ALogP 4.79, HBA 7, HBD 0, PSA 80.46, QED 0.35
Compound (SMILES): C=CCNC(=O)c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12
InChIKey: VUBILPOZTRGZJK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.24, ALogP 3.8, HBA 6, HBD 3, PSA 130.02, QED 0.31
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccno3)n2)cc1
InChIKey: WDTUFJHIGJTNSD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 < 23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3cc(C)on3)c2)c1
InChIKey: OIWZYUXHQCIFCN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.48, ALogP 3.2, HBA 7, HBD 2, PSA 127.6, QED 0.54
Compound (SMILES): Cn1c(C(C#N)C(=O)c2sc3ccccc3c2Cl)nc2ccccc21
InChIKey: NWOAKOHSNMYZJJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorimetry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.85, ALogP 4.93, HBA 5, HBD 0, PSA 58.68, QED 0.48
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1
InChIKey: SQWZFLMPDUSYGV-POHAHGRESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 257.27, ALogP 1.95, HBA 5, HBD 1, PSA 71.95, QED 0.79