lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1
InChIKey: WFUBLMJTCADYIZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 411.01, ALogP 4.75, HBA 4, HBD 0, PSA 40.62, QED 0.32
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2F)c1-c1ccc(C2CC2)cc1
InChIKey: CIQDOERMVATVHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.96, ALogP 5.65, HBA 4, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(COc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1
InChIKey: VOOHWEWPJYDTGC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.94, ALogP 8.14, HBA 3, HBD 0, PSA 35.01, QED 0.23
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: YPBATNHYBCGSSN-VWPFQQQWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.59, ALogP -0.23, HBA 8, HBD 3, PSA 173.5, QED 0.41
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN(C)C)c(Cl)c1Cl
InChIKey: DGPOADAMPHAWGG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.37, ALogP 5.8, HBA 3, HBD 0, PSA 20.31, QED 0.3
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1Cl
InChIKey: YIMFDMDJYWPYSM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.46, ALogP 5.4, HBA 4, HBD 0, PSA 40.62, QED 0.27
Compound (SMILES): O=C(CC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CCCC1)NC1CC1
InChIKey: AERMIKFZAAQFKH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 358.53, ALogP 3.55, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(OC(CO)C(F)(F)F)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: KCESFTVZCQIMPP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.49, ALogP 3.89, HBA 8, HBD 2, PSA 114.82, QED 0.48
Compound (SMILES): CC(CN(C)C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: ZKNHNSUTNUCHID-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 475.59, ALogP 3.92, HBA 8, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1C(F)(F)F
InChIKey: RFHNKJKKJCIJIA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 345.41, ALogP 4.8, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCCCCCSc1cc(Cl)c(C(=O)CCN2CC2C)c(Cl)c1
InChIKey: ITMOHGDZMKMQRY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.38, ALogP 5.94, HBA 3, HBD 0, PSA 20.08, QED 0.22
Compound (SMILES): N=C(N)NCCNc1nc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccc(F)cc1
InChIKey: SEXASLXTWZKYRF-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.44, ALogP 0.54, HBA 7, HBD 4, PSA 130.82, QED 0.24
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(C)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: FRLLLZWDYQZXST-AJQTZOPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 609.71, ALogP 4.93, HBA 6, HBD 3, PSA 107.97, QED 0.2
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(C(=O)N[C@H](C)c3ccccc3)c2)c1
InChIKey: QHCBYORKPNVPHH-WMIQCMSQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 629.7, ALogP 5.16, HBA 6, HBD 4, PSA 116.76, QED 0.14
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)NC(C)c3ccc(F)cc3)c2)c1
InChIKey: RABCYDLNQIDCFW-RBWOBRSLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 605.66, ALogP 5.1, HBA 5, HBD 4, PSA 99.69, QED 0.17
Compound (SMILES): CC(Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1)C(=O)N(C)C
InChIKey: XNARITSKRZPCLI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.58, ALogP 3.45, HBA 8, HBD 1, PSA 114.9, QED 0.52
Compound (SMILES): CCCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: FBEUIWQATNZQON-BJNFDGMPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 672.8, ALogP 4.55, HBA 8, HBD 3, PSA 129.56, QED 0.12
Compound (SMILES): O=C(Nc1ccccc1Br)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: SUKBWOVYDAJKTO-SLDRDFCHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.29, ALogP 4.01, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): CCCCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: WRADPCFZZWXOTI-BMRADRMJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 327.47, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(S(=O)(=O)c2ccccc2)c1
InChIKey: SUHUZGDMCOOSBZ-MPQUPPDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 707.84, ALogP 5.56, HBA 7, HBD 3, PSA 125.04, QED 0.13
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@@H]3O)c[nH]c12
InChIKey: IWKXDMQDITUYRK-NXZMPTJDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 266.26, ALogP -2.02, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: DSOLPPPKBCHZEG-SLDRDFCHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 392.84, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CC2C)c(Cl)c1
InChIKey: HXLHSQSKXGQBDL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 371.93, ALogP 3.97, HBA 4, HBD 0, PSA 54.22, QED 0.35
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1
InChIKey: TVKPKHAVYZYHEZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.09, ALogP 3.23, HBA 6, HBD 0, PSA 91.83, QED 0.33
Compound (SMILES): CCCCCCCCCCCC/C=C(\CCCC(=O)O)[N+](=O)[O-]
InChIKey: UWYMGOJUTJPTOD-SAPNQHFASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 327.46, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: ZLRVTHOKQKAERD-VISXPRAWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 251.25, ALogP -0.88, HBA 8, HBD 3, PSA 105.32, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: WHGXWNFIVVOAEW-QXUMQBBKSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.29, ALogP 4.56, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1Cl
InChIKey: JJAHMJHPMPQLRB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.45, ALogP 4.08, HBA 5, HBD 0, PSA 74.76, QED 0.38
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(OC)ccc1OC
InChIKey: HKYLFTIWFQQKFJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 363.46, ALogP 3.3, HBA 7, HBD 2, PSA 90.23, QED 0.72
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: BMUNWGDQGOJGOE-IXPVHAAZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 440.69, ALogP 2.1, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): CN(C)CCOc1ccc(CCNC(=O)c2ccc(Br)o2)cc1Br
InChIKey: NSVROUWNRXWZBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 460.17, ALogP 3.72, HBA 4, HBD 1, PSA 54.71, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCc2cn(CCOCCOCCOCCNC(=O)COc3ccc(-c4c5nc(c(-c6ccc(OCC(=O)NCCOCCOCCOCCn7cc(CNC(=O)O[C@@H]([C@@H]8OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]8NC(C)=O)[C@H](O)CO)nn7)cc6)c6ccc([nH]6)c(-c6ccc(OCC(=O)NCCOCCOCCOCCn7cc(CNC(=O)O[C@@H]([C@@H]8OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]8NC(C)=O)[C@H](O)CO)nn7)cc6)c6nc(c(-c7ccc(OCC(=O)NCCOCCOCCOCCn8cc(CNC(=O)O[C@@H]([C@@H]9OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]9NC(C)=O)[C@H](O)CO)nn8)cc7)c7ccc4[nH]7)C=C6)C=C5)cc3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: GUBIJZJUZAFBTF-OLSWPKGHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/Vietnam/1194/2004 H5N1 neuraminidase using NA-STAR substrate after 15 mins incubation at room temperature by fluorescent assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 3365.41
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1
InChIKey: PXEWPYFQFZXVIQ-IEBWSBKVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 289.38, ALogP 2.98, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCC(F)C2)c(Br)c1)c1cc(Br)cs1
InChIKey: TZCRPXWTKVQQCD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 520.26, ALogP 4.67, HBA 4, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(C)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIKey: ASOKHEVFZLQTPE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.44, ALogP 3.67, HBA 6, HBD 3, PSA 95.59, QED 0.61
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1nc2ccccc2s1
InChIKey: VYOKOGRCLPRBRJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.56, ALogP 3.18, HBA 8, HBD 3, PSA 145.99, QED 0.34
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)NCN2CCOCP(=O)(O)O
InChIKey: WWAFBNZVNGXNRH-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 8.5 by spectrophotometric assay
Measurement: Ki = 55900 nM (pChEMBL 4.25)
Descriptors: MW 291.2, ALogP -1.31, HBA 7, HBD 5, PSA 153.8, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(Oc1cccc2ccccc12)C1CC1
InChIKey: GCKVPTPQJRLQIO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.83, ALogP 5.29, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): CC(Oc1ccnc2ccccc12)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: HXJDAZQCLMWSPZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 385.25, ALogP 5.26, HBA 5, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): CC(Oc1ccnc2ccccc12)c1cn(-c2ccc(C#N)cc2)nn1
InChIKey: RPRAZTLTCSQRDX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 341.37, ALogP 3.83, HBA 6, HBD 0, PSA 76.62, QED 0.56
Compound (SMILES): CC(Oc1cc[n+]([O-])c2ccccc12)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: NQRHXZAMLYPCPZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 401.25, ALogP 4.5, HBA 5, HBD 0, PSA 66.88, QED 0.37
Compound (SMILES): CCN(CC)CCOc1cc(-c2nc(N)nc3sc(C(=O)NCC(F)(F)F)cc23)c(Cl)cc1Cl
InChIKey: QYZCJVOCSJBEHM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 536.41, ALogP 5.26, HBA 7, HBD 2, PSA 93.37, QED 0.39
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: MRYXWLVKWYVRPC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.44, ALogP 2.39, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): O=C(c1ccncc1)c1ccc(F)cc1
InChIKey: WTRWBYGUMQEFFI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 = 5308000 nM (pChEMBL 2.2699999809265137)
Descriptors: MW 201.2, ALogP 2.45, HBA 2, HBD 0, PSA 29.96, QED 0.7
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)O
InChIKey: URRKGBLRIVECAH-JGCGQSQUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 719.75, ALogP 5.55, HBA 7, HBD 5, PSA 199.64, QED 0.07
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: UOZGSFYRTXKQQR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.38, ALogP 2.08, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BLKHBPBPTMODSH-RAWAAWEYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1343.39
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: KIBQAHRNVOBWRT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.51, ALogP 1.57, HBA 8, HBD 2, PSA 105.2, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)C(C)(C)C4)cc2)CC1
InChIKey: YJAHDBYTVJLWQB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.56, ALogP 2.31, HBA 8, HBD 2, PSA 105.2, QED 0.63
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(OC4CCN(C)CC4)c3)nc1-2
InChIKey: KEVSDOAMFUXCEG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1584 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.6, ALogP 3.29, HBA 8, HBD 2, PSA 97.2, QED 0.58
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: VGPNYWIXGVIMJX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 386.41, ALogP 4.04, HBA 6, HBD 2, PSA 103.27, QED 0.48
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H]([C@H](O)CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: GVKXFVCXBFGBCD-QKDMMWSPSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 654.67, ALogP 1.57, HBA 13, HBD 4, PSA 171.83, QED 0.23
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N(C)C)cc3)nc1-2
InChIKey: OGRGRBGYCZWQRA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 405.51, ALogP 2.88, HBA 7, HBD 2, PSA 87.97, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@]3(O)[C@H](OC)O[C@H](OC)[C@H]3O)C[C@]21C
InChIKey: QEBAQEQKIKWXTO-QYGCUGILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 528.55, ALogP 0.1, HBA 12, HBD 2, PSA 164.12, QED 0.37
Compound (SMILES): CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC
InChIKey: DYKJZIGXLIOJIF-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 472.55, ALogP 3.68, HBA 8, HBD 3, PSA 139.95, QED 0.45
Compound (SMILES): CCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: XIZZHFSPMWESTN-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat DHFR
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.55, ALogP 3.59, HBA 8, HBD 2, PSA 128.95, QED 0.5
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1
InChIKey: TUWLDANWZMGBIW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 365.39, ALogP 2.41, HBA 7, HBD 2, PSA 106.51, QED 0.68
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIKey: VDOCQQKGPJENHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 528.62, ALogP 3.74, HBA 10, HBD 1, PSA 110.53, QED 0.4
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: HRGYHCLHXQJDHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.56, ALogP 2.48, HBA 9, HBD 2, PSA 126.74, QED 0.57
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: IMXHGCRIEAKIBU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 495.54, ALogP 2.91, HBA 10, HBD 1, PSA 123.94, QED 0.58
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: DDTZRQUKUGXHGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 526.57, ALogP 2.82, HBA 9, HBD 2, PSA 126.74, QED 0.5
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1
InChIKey: LWXZJXVFHWPDBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 557.62, ALogP 3.77, HBA 10, HBD 2, PSA 139.63, QED 0.38
Compound (SMILES): NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: QAVAAPUGVSFKKD-SYDIUPFYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 502.6, ALogP 1.03, HBA 11, HBD 5, PSA 168.64, QED 0.22
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O
InChIKey: XYVFEOCPVYQHOJ-SQGKICNMSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 430.87, ALogP -0.77, HBA 11, HBD 5, PSA 168.64, QED 0.38
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CCNC2)[C@@H](O)[C@H]1O
InChIKey: CCGNITMZESBAEB-WFMPWKQPSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 386.87, ALogP -0.22, HBA 10, HBD 4, PSA 131.34, QED 0.53
Compound (SMILES): NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccncc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: VQOWPWAOTNFGDX-XTMLTMLVSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 475.53, ALogP -0.01, HBA 12, HBD 5, PSA 181.53, QED 0.25
Compound (SMILES): COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]2O)cc(OC)c1
InChIKey: DXYJRMVVNIFQRU-SYDIUPFYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 534.6, ALogP 0.61, HBA 13, HBD 5, PSA 187.1, QED 0.2
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2)cc(-c2ccco2)n1
InChIKey: REBBIMYHUBYOBS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.31, ALogP 2.25, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2Cl)cc(-c2ccco2)n1
InChIKey: ZVWNHOGZGKJOCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 328.76, ALogP 2.9, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccon4)cc3)nc2n(CCCOC)c1=O
InChIKey: UPCXLOINHZXHJP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 468.47, ALogP 1.62, HBA 10, HBD 2, PSA 146.27, QED 0.33
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SYHQUPOPQRNSKD-SKMHOITNSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1485.8
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JDWHHFQLXIBCGA-IBNWPHRKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1169.44
Compound (SMILES): CN(C(=O)c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DYTJXQNGJXFRFI-AZFUNLEDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1271.54
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccccc1F
InChIKey: MGDHOSANYPJITK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.25, ALogP 2.03, HBA 4, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): Fc1cccc(OC(c2cccnc2)C2CCNCC2)c1F
InChIKey: XLDPRVVEMAUFLK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 304.34, ALogP 3.48, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cc(F)ccc1F
InChIKey: KUAURVQVGCLXAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 305.24, ALogP 2.17, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccccc1N
InChIKey: LWMCQWCITXHNTR-NSGJQZOKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 613.76, ALogP 3.42, HBA 7, HBD 6, PSA 185.67, QED 0.12
Compound (SMILES): Clc1ccc(OC(c2ccccn2)C2CCNCC2)c(Cl)c1
InChIKey: FWQBSLOVNYWJFZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
InChIKey: BYMYPUFLNWHIHT-RIMZGHLWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 368.38, ALogP -0.48, HBA 8, HBD 4, PSA 125.68, QED 0.48
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1c(F)cccc1Cl
InChIKey: HVEVJFNVVDKQDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 321.69, ALogP 2.69, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCNCCO)ccc12
InChIKey: FQMZXMVHHKXGTM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R transfected in HEK293 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by YOPRO-1 dye uptake assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 422.57, ALogP 3.77, HBA 5, HBD 4, PSA 86.28, QED 0.46
Compound (SMILES): C[C@@H](c1ccccc1)N1CCc2c([nH]c3ccc(Br)cc23)-c2c1ccnc2Cl
InChIKey: NXADXZHBITZLSP-AWEZNQCLSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human recombinant IRK
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 452.78, ALogP 6.77, HBA 2, HBD 1, PSA 31.92, QED 0.34
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: FTJYQAMRGYACMS-HUROMRQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from delta opioid receptor in rat cerebellum membrane
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 396.53, ALogP 4.63, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCn2ccnc2)cc1
InChIKey: URQVJPGQXCFOBJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.4, ALogP 4.12, HBA 4, HBD 0, PSA 44.12, QED 0.49
Compound (SMILES): CCOCCOc1ccc(C(=O)CCN(C)C)cc1
InChIKey: YVMIKURCTBEMCU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 265.35, ALogP 2.24, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)CCN(C)C)cc2)CC1
InChIKey: UZWGWBJCEHEZMV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.45, ALogP 2.35, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: XXLFAQQYEKZPQR-TZRIAGMCSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.42, ALogP 2.93, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN(C)C)cc1
InChIKey: AMZIEOYNSMVVIX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 325.47, ALogP 3.18, HBA 4, HBD 0, PSA 54.45, QED 0.49
Compound (SMILES): CCCCNC(=O)Nc1ccc(C(=O)CCN(C)C)cc1
InChIKey: QNUZULQSJOIIBQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.4, ALogP 2.74, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)c4csnn4)c3)cc2c2c1ncn2C
InChIKey: MFIHEMURNUGWKL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.49, ALogP 2.94, HBA 8, HBD 3, PSA 113.41, QED 0.4
Compound (SMILES): OB(O)/C=C/Cc1ccccc1
InChIKey: GMGWFDHLFMBIDS-XBXARRHUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 162
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OCc4ccccc4)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: JRLXYWWSHLFGMT-SMCFFFHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 606.76, ALogP 7.25, HBA 6, HBD 1, PSA 80.59, QED 0.12
Compound (SMILES): CO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)cc1
InChIKey: VSBGCJSWYZTYQE-BHRXSAPHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 584.64, ALogP 6.23, HBA 6, HBD 1, PSA 80.59, QED 0.2
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2n[nH]c3ccccc23)CC1)C1CCc2c(O)cccc2C1
InChIKey: FWNRTOASMIUOIB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 461.61, ALogP 3.3, HBA 5, HBD 2, PSA 75.7, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cnc3ccccc3c2)CC1)C1CCc2c(O)cccc2C1
InChIKey: CORRNILCUDTMSS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 472.63, ALogP 3.97, HBA 5, HBD 1, PSA 59.91, QED 0.56
Compound (SMILES): Cn1nnnc1CN(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: SHMCTJHIHNSMLH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 373.25, ALogP 3.6, HBA 6, HBD 0, PSA 70.63, QED 0.68
Compound (SMILES): CC(C)CC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: DAZGBWZWTXJDJO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 429.36, ALogP 5.18, HBA 6, HBD 0, PSA 70.63, QED 0.52
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2ccc4cc(C#N)ccc4n2)CC1)O3
InChIKey: DMSWKGQIPVEMFF-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.56, ALogP 4.32, HBA 7, HBD 0, PSA 74.51, QED 0.45
Compound (SMILES): CC(c1nnnn1C(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: ZYOLWNDWLWOCNQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 415.33, ALogP 5.2, HBA 6, HBD 0, PSA 70.63, QED 0.55
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase2 (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: DCUCWQYSNMLTSW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 462.55, ALogP 4, HBA 8, HBD 1, PSA 103.82, QED 0.51
Compound (SMILES): CCCC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: SPSACPMSSOTZPR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 414.34, ALogP 5.54, HBA 5, HBD 0, PSA 57.74, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCC[C@@H]3O)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: LLIQCVSOVKHPJR-PMACEKPBSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 474.56, ALogP 3.88, HBA 8, HBD 2, PSA 114.82, QED 0.53
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1C
InChIKey: RUFSECUHDDYXQH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 291.43, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(C)c1
InChIKey: RHEGDSAQFULXJD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.43, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: UNAZAADNBYXMIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 510.43, ALogP 4.22, HBA 7, HBD 2, PSA 101.96, QED 0.4
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1Br
InChIKey: BWQLNSCWGRGBIF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 356.3, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(OC3CCNC3)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: PBLRINCEJJKCFP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 459.55, ALogP 3.33, HBA 8, HBD 2, PSA 106.62, QED 0.56
Compound (SMILES): CCCCCCOc1cc(C(C)C)c(C(=O)CCN(C)C)cc1C
InChIKey: LUYHYQLYKZTDKX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.52, ALogP 5.21, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(Cl)c1Cl
InChIKey: BSPYAJBMDORBLX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 346.3, ALogP 5.09, HBA 3, HBD 0, PSA 29.54, QED 0.44