lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCOc1ccc(CCN(C)C)cc1
InChIKey: CQMUDRMZUPYHQT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 236.36, ALogP 1.73, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: JJHXVSSJRMTBMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 454.89, ALogP 3.23, HBA 7, HBD 2, PSA 92.27, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: GKQJMIQPYJVFML-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 316.38, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H]2CCN(O)C2=O)cc1
InChIKey: KRCPFLJKVQXOHA-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 286.31, ALogP -0.04, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: XIBLBIUIDJGHEP-MRXNPFEDSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 348.42, ALogP 2.16, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1OC1CCCCC1)S(C)(=O)=O
InChIKey: XUTRIFOOWNFPBJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.39, ALogP 2.7, HBA 5, HBD 0, PSA 89.75, QED 0.61
Compound (SMILES): CCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIKey: GUPXOWXEFMIHHE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.3, ALogP 1.76, HBA 5, HBD 1, PSA 98.54, QED 0.63
Compound (SMILES): Cc1ccc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=O)[nH]2)cc1C
InChIKey: QMEXXOBVLGXEIR-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 616.69, ALogP 3.99, HBA 9, HBD 3, PSA 132.67, QED 0.23
Compound (SMILES): CCCN(c1ccccc1Cl)S(=O)(=O)c1ccc(O)c(C)c1
InChIKey: RJZYTZUBXNZTOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 339.84, ALogP 3.96, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): CCCN(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(O)cc1
InChIKey: NKFKEJAPUAPGDR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 359.37, ALogP 4.02, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Br)c3)ncnc2cn1
InChIKey: DPNQFVJNRXPIOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 499.34, ALogP 3.33, HBA 7, HBD 2, PSA 92.27, QED 0.52
Compound (SMILES): O=C(C#CCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: FKXXCQSSSCJHOZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 452.92, ALogP 4.38, HBA 6, HBD 2, PSA 83.04, QED 0.56
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(F)c2ccccc12)C(=O)NO
InChIKey: UMBOKYASDDITHT-CQSZACIVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 340.38, ALogP 1.79, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)ccc1O
InChIKey: INNHLNZQOUXHQB-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 302.35, ALogP 0.51, HBA 5, HBD 4, PSA 115.73, QED 0.47
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCc3ccccc3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: GITYBHANRDDFFO-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 617.65, ALogP 6.48, HBA 7, HBD 4, PSA 150.86, QED 0.1
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](CC2CC2)C(=O)NO)ccc1F
InChIKey: YWFIWUKZPGVFSH-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 316.35, ALogP 1.09, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(Oc3nc(Oc4cccc(C(=N)N)c4)c(F)c(N(C(C)C)C(C)C)c3F)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIKey: SJYFJLTZVKGMAT-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 647.68, ALogP 6.49, HBA 8, HBD 4, PSA 160.09, QED 0.09
Compound (SMILES): COc1cc(CC(=O)N(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: HVJXFZCZZCTBLU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 648.76, ALogP 5.22, HBA 9, HBD 2, PSA 147.95, QED 0.09
Compound (SMILES): COc1cc(CCCN(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: QJXYANOGESSWIK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 648.81, ALogP 6.09, HBA 9, HBD 2, PSA 130.88, QED 0.07
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H](CCN4CCOCC4)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: NLJIRQSWGBPYHN-MHZLTWQESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 681.88, ALogP 5.64, HBA 10, HBD 2, PSA 134.12, QED 0.13
Compound (SMILES): CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ITEIWMMRRYTVOC-XMMPIXPASA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 653.83, ALogP 5.39, HBA 9, HBD 2, PSA 141.96, QED 0.15
Compound (SMILES): Oc1noc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: FJADGXRCKLHLAK-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 362.47, ALogP 4.61, HBA 4, HBD 2, PSA 58.29, QED 0.67
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)CC(F)(F)F)C(=O)NO
InChIKey: IVKGQBNXQHCTSC-RXMQYKEDSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 278.25, ALogP 0, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCc3cccs3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: YEMPJPOPODWHQG-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 623.68, ALogP 6.54, HBA 8, HBD 4, PSA 150.86, QED 0.1
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCc3ccco3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: MQPNSLBXTCSLAW-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 607.61, ALogP 6.07, HBA 8, HBD 4, PSA 164, QED 0.11
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: UONOFNLHDDHYJS-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 652.1, ALogP 7.13, HBA 7, HBD 4, PSA 150.86, QED 0.09
Compound (SMILES): CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(N(C(C)C)C(C)C)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: HREIPVNJCUHGGS-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 583.64, ALogP 5.94, HBA 7, HBD 4, PSA 150.86, QED 0.15
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC3CCCC3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: BHTBHCNESNOCJE-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 595.65, ALogP 6.22, HBA 7, HBD 4, PSA 150.86, QED 0.15
Compound (SMILES): COc1cc(CCC(=O)N(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: MZLVRSXAQZHURB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 662.79, ALogP 5.61, HBA 9, HBD 2, PSA 147.95, QED 0.08
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: CQROJTWBKHLEEF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 690.84, ALogP 5.86, HBA 10, HBD 2, PSA 140.11, QED 0.07
Compound (SMILES): CCCN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(O)c(C)c1
InChIKey: VAOBBQAAODZMKV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.5, ALogP 4.97, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CCCOc1cc([N+](=O)[O-])ccc1N(C)S(C)(=O)=O
InChIKey: NAWRTKADYNCSCG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 288.33, ALogP 1.78, HBA 5, HBD 0, PSA 89.75, QED 0.59
Compound (SMILES): CC(C)Oc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIKey: BFWHBPLGVHIADV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 274.3, ALogP 1.75, HBA 5, HBD 1, PSA 98.54, QED 0.65
Compound (SMILES): CCCN(c1c(C)cccc1Cl)S(=O)(=O)c1ccc(O)cc1
InChIKey: KJKUMJUCTDAWIP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 339.84, ALogP 3.96, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccncc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: AXVDQNRFXPUVHM-QGZVFWFLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccsc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: JRAGTXWAVPVMJV-QGZVFWFLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 412.53, ALogP 2.52, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CC(C)Oc1cc([N+](=O)[O-])ccc1N(C)S(C)(=O)=O
InChIKey: PTBSOBIULNGKGB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.33, ALogP 1.78, HBA 5, HBD 0, PSA 89.75, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OCC1CCCCC1
InChIKey: CPRRIDZYLIGEHZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 328.39, ALogP 2.93, HBA 5, HBD 1, PSA 98.54, QED 0.64
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1OCC1CCCCC1)S(C)(=O)=O
InChIKey: UAAAPHNKXUCAHZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 342.42, ALogP 2.95, HBA 5, HBD 0, PSA 89.75, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCC1
InChIKey: POALVOOQIHGQKI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 300.34, ALogP 2.29, HBA 5, HBD 1, PSA 98.54, QED 0.66
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccnc4N(C)c4ccccc43)c(Cl)c2)n1
InChIKey: KXFXNMANIRCLQV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 429.91, ALogP 5.16, HBA 5, HBD 0, PSA 54.26, QED 0.44
Compound (SMILES): Cc1cc(NCC(C)(C)CN(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: YCMLUYXNNCQCLL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 504.55, ALogP 5.46, HBA 6, HBD 2, PSA 75.72, QED 0.38
Compound (SMILES): CN(C)C(=O)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: NZRSGQHCNCNOLL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 612.73, ALogP 3.72, HBA 9, HBD 2, PSA 145.2, QED 0.15
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: ODNXRXAXPHKAQQ-JGCGQSQUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 761.97, ALogP 6.18, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: ODNXRXAXPHKAQQ-YTTGMZPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 761.97, ALogP 6.18, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): Cc1c(O)nsc1C1CCNCC1
InChIKey: TVYLWJFICSYNFD-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 198.29, ALogP 1.62, HBA 4, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCCc1c(O)nsc1C1CCNCC1
InChIKey: INIXNNKFVDXPBJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 226.34, ALogP 2.27, HBA 4, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccccc1
InChIKey: VUKNNEXTWWCNCW-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 274.39, ALogP 2.91, HBA 4, HBD 2, PSA 45.15, QED 0.9
Compound (SMILES): Cc1cccc(-c2ccc(Oc3nc(Oc4cccc(C(=N)N)c4)c(F)c(N(C(C)C)C(C)C)c3F)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIKey: RMTMYQWEZWULOH-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 574.63, ALogP 7.53, HBA 6, HBD 3, PSA 121.76, QED 0.13
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC(C)C(C)(C)C)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: ZRUGCCZQSFAWFY-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 611.69, ALogP 6.71, HBA 7, HBD 4, PSA 150.86, QED 0.14
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(Cc2ccccc2C(=O)O)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: DVNSBOKSVWETDR-AWYDNWMNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 561.73, ALogP 6.29, HBA 5, HBD 2, PSA 67.25, QED 0.26
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC3CCCCC3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: GMOQQGSZSRWVNN-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 609.67, ALogP 6.61, HBA 7, HBD 4, PSA 150.86, QED 0.14
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC3CC3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: GXGFVHXEVZMNSW-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 567.59, ALogP 5.44, HBA 7, HBD 4, PSA 150.86, QED 0.18
Compound (SMILES): COc1cc(CCN(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GSUCANPGMCMCOQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 634.78, ALogP 5.7, HBA 9, HBD 2, PSA 130.88, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-VWLOTQADSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): COc1cccc([C@@H](c2ccc3c(c2)CN(CC(=O)O)C3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIKey: ZZTSAVDIYDMRAA-UDKTZTBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.66, ALogP 4.78, HBA 5, HBD 1, PSA 56.25, QED 0.48
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: IRDWCVIRNKWGSM-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 324.45, ALogP 4.06, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: HSKAYWQXMCMXAQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 403.35, ALogP 4.82, HBA 4, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): CCCC(C(=O)c1ccc(CO)cc1)N1CCCC1
InChIKey: FDCLNKXJEZCPEW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 261.36, ALogP 2.63, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCCC(C(=O)c1ccc(O)cc1)N1CCCC1
InChIKey: XCHIECWEKDGHNL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 247.34, ALogP 2.84, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CCCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIKey: NAHZCGQMXZCULW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 276.34, ALogP 3.04, HBA 4, HBD 0, PSA 63.45, QED 0.45
Compound (SMILES): C=C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: QIMSMVYRWNZWBL-GAKWCIEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.44, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C#CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: AJLAWJCSMROZRD-XZXJUTCTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 4643 nM (pChEMBL 5.329999923706055)
Descriptors: MW 314.47, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCOCC2)cc1
InChIKey: IKVLUSDBKNYQKA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.64, ALogP 3.75, HBA 9, HBD 2, PSA 130.88, QED 0.17
Compound (SMILES): Cc1cc(NC2CCN(Cc3ccccc3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: LKYBAOASTZHANA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 564.61, ALogP 6.54, HBA 6, HBD 2, PSA 75.72, QED 0.24
Compound (SMILES): Cc1cc(N2CCN[C@H](C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FAXPUHNSHUFZDY-MRXNPFEDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 474.48, ALogP 4.26, HBA 6, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): C[C@@H]1CN([C@H](c2ccc(CC(=O)O)cc2)c2cccc(O)c2)[C@@H](C)CN1Cc1ccccc1
InChIKey: PEPYORXERLWAHR-PHVLTXCSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 64.01, QED 0.55
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: OIUCUUXSMIJSEB-QPLCGJKRSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Displacement of [3H]4-OHT from ERRgamma
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.97, ALogP 5.92, HBA 3, HBD 1, PSA 32.7, QED 0.34
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: TZOBOAHCWXVNEO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 568.72, ALogP 5.54, HBA 8, HBD 2, PSA 121.65, QED 0.14
Compound (SMILES): C[C@@H]1CN([C@H](c2ccc(CCC(=O)O)cc2)c2cccc(O)c2)[C@@H](C)CN1Cc1ccccc1
InChIKey: VHCPCUGDMDXMKY-UETOGOEVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 458.6, ALogP 5.09, HBA 4, HBD 2, PSA 64.01, QED 0.49
Compound (SMILES): CCCC(C(=O)c1ccc2ccccc2c1)N1CCCC1
InChIKey: DTNUPBSOODGRKW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 281.4, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: NJYHQVPRPYSYGP-RQZHXJHFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Displacement of [3H]4-OHT from ERRgamma
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 436, ALogP 6.31, HBA 3, HBD 1, PSA 32.7, QED 0.3
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCC#N)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: NJLBAPRPXSPJQO-RQZHXJHFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Displacement of [3H]4-OHT from ERRgamma
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.53, ALogP 5.6, HBA 4, HBD 1, PSA 56.49, QED 0.47
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCC#N)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: HZWPCGJKFLEGFZ-DQSJHHFOSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Displacement of [3H]4-OHT from ERRgamma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.56, ALogP 5.99, HBA 4, HBD 1, PSA 56.49, QED 0.32
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(C)cc(C)nc2Nc2c(C)cc(C)cc2C)c1
InChIKey: HZJWODQMLLUTGC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 394.54, ALogP 5.51, HBA 4, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CC(c1ccccc1)c1ccccc1
InChIKey: KVMKDFFHDINSSZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 364.51, ALogP 4.69, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): CCCC(C(=O)c1cccc(C)c1)N1CCCC1
InChIKey: HHSYAWUBPBEDMP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc3ccccc3c2)c2ccoc12
InChIKey: JIELYSIFLYPDGU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.38, ALogP 5.08, HBA 5, HBD 1, PSA 68.9, QED 0.5
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccccc2F)c2ccoc12
InChIKey: ICSZVXJBGCIYFT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 330.31, ALogP 4.07, HBA 5, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2Nc2c(C)cc(C)cc2C)cc1
InChIKey: IJUWFQLWCMTNLD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 1778 nM (pChEMBL 5.75)
Descriptors: MW 394.54, ALogP 5.51, HBA 4, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(C)nc2Nc2c(C)cc(C)cc2C)cc1
InChIKey: VEYJKVDTZSJZQR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 380.51, ALogP 5.2, HBA 4, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZRGODGYQZOLGQP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.53, ALogP 5.01, HBA 5, HBD 1, PSA 57.7, QED 0.47
Compound (SMILES): C[C@@H]1CN([C@H](c2ccc(-c3ccccc3C(=O)O)cc2)c2cccc(O)c2)[C@@H](C)CN1Cc1ccccc1
InChIKey: DSURCNIRDBYQFH-MKVNITDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 506.65, ALogP 6.44, HBA 4, HBD 2, PSA 64.01, QED 0.3
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccccc2Cl)c2ccoc12
InChIKey: SZKNMFCBJRGPGJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.77, ALogP 4.58, HBA 5, HBD 1, PSA 68.9, QED 0.68
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccccc2C)c2ccoc12
InChIKey: VLURLJJGXZUKRM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.35, ALogP 4.24, HBA 5, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): COc1cccc(COc2ccc(S(=O)(=O)c3ccc(C)nc3Nc3c(C)cc(C)cc3C)cc2)c1
InChIKey: BFZHGHUSTJJOSC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 502.64, ALogP 6.48, HBA 6, HBD 1, PSA 77.52, QED 0.3
Compound (SMILES): COc1ccccc1COc1ccc(S(=O)(=O)c2ccc(C)nc2Nc2c(C)cc(C)cc2C)cc1
InChIKey: CHXHYNLIAHUNMG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.64, ALogP 6.48, HBA 6, HBD 1, PSA 77.52, QED 0.3
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)Cc2ccc(Cl)cc2)c(C)c1
InChIKey: IHNAZNWQSJYEKU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 414.96, ALogP 5.69, HBA 4, HBD 1, PSA 59.06, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(Nc3c(C)cc(C)cc3C)nc2C)cc1
InChIKey: OIDKWATXGJWYAT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.51, ALogP 5.2, HBA 4, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): Cc1cc(N2CCN[C@@H](C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FAXPUHNSHUFZDY-INIZCTEOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 474.48, ALogP 4.26, HBA 6, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(C(=O)c2cccc(C(=O)O)c2)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: FZFSEHRCJNQRIE-ISVMRZDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 575.71, ALogP 5.93, HBA 5, HBD 2, PSA 84.32, QED 0.28
Compound (SMILES): COc1cccc([C@@H](c2ccc3c(c2)CN(C(=O)c2ccc(C(=O)O)cc2)C3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIKey: DHZNWMDZVMDMAC-AWYDNWMNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 589.74, ALogP 6.23, HBA 5, HBD 1, PSA 73.32, QED 0.26
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(C(F)(F)F)cc2)c2ccoc12
InChIKey: TXZCADNPYSRWIN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 380.32, ALogP 4.95, HBA 5, HBD 1, PSA 68.9, QED 0.63
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(C(C)C)cc2)c2ccoc12
InChIKey: AIUFXCOEFKHMCS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 354.4, ALogP 5.05, HBA 5, HBD 1, PSA 68.9, QED 0.63
Compound (SMILES): COC(=O)c1cccc(COc2ccc(S(=O)(=O)c3ccc(C)nc3Nc3c(C)cc(C)cc3C)cc2)c1
InChIKey: LBXARPOVKKWXES-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 530.65, ALogP 6.26, HBA 7, HBD 1, PSA 94.59, QED 0.27
Compound (SMILES): CCc1ccc(S(=O)(=O)c2ccc(C)nc2Nc2c(C)cc(C)cc2C)cc1
InChIKey: WTPVMNSZEPAWPV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.54, ALogP 5.45, HBA 4, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C)nc2Nc2c(C)cc(C)cc2C)cc1
InChIKey: PAFQHFNIKWMXAS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.51, ALogP 4.9, HBA 5, HBD 1, PSA 68.29, QED 0.66
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccccc2-c2ccccc2)c2occc12
InChIKey: OGJJWQFARALDQT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.42, ALogP 5.6, HBA 5, HBD 1, PSA 68.9, QED 0.44
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2cccc(F)c2)c2occc12
InChIKey: QYVHQWWIBXRECT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.31, ALogP 4.07, HBA 5, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(C(C)(C)C)cc2)c2ccoc12
InChIKey: ORHSBRGJHWPZKG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.43, ALogP 5.23, HBA 5, HBD 1, PSA 68.9, QED 0.62
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(-c3ccccc3)cc2)c2ccoc12
InChIKey: KPRRXLXSDJRNKM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.42, ALogP 5.6, HBA 5, HBD 1, PSA 68.9, QED 0.44
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(OCc3cccc(C#N)c3)cc2)c(C)c1
InChIKey: LJAMSJXAXAWJQB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 497.62, ALogP 6.34, HBA 6, HBD 1, PSA 92.08, QED 0.32
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(OCc3ccc(C#N)cc3)cc2)c(C)c1
InChIKey: HLZXBCVPSAMOAJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.62, ALogP 6.34, HBA 6, HBD 1, PSA 92.08, QED 0.32
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2cccc(Cl)c2)c2occc12
InChIKey: WMADQZSTJRJBHM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.77, ALogP 4.58, HBA 5, HBD 1, PSA 68.9, QED 0.68
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2cccc(C)c2)c2occc12
InChIKey: PEBYQEWZDCISKS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.35, ALogP 4.24, HBA 5, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2cccc([N+](=O)[O-])c2)c2occc12
InChIKey: YQJJVDMMQACJSA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 357.32, ALogP 3.84, HBA 7, HBD 1, PSA 112.04, QED 0.41
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(OCc3ccccn3)cc2)c(C)c1
InChIKey: HDMUZQGOINBLJC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.6, ALogP 5.87, HBA 6, HBD 1, PSA 81.18, QED 0.36
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(OC(F)(F)F)cc2)c2occc12
InChIKey: OPKLJDCAIPSSDH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.32, ALogP 4.83, HBA 6, HBD 1, PSA 78.13, QED 0.6
Compound (SMILES): CCOc1c(C(=O)/C=C/c2cccc(O)c2)c(O)c(OC)c2occc12
InChIKey: CQSCZYNTADGZOI-BQYQJAHWSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.36, ALogP 4.15, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CC(C)n1cnc2cc(C(=O)O)ccc21
InChIKey: SQIQIYYPWAELAC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 204.23, ALogP 2.32, HBA 3, HBD 1, PSA 55.12, QED 0.82
Compound (SMILES): CCOc1c(C(C)=O)c(O)c(OCC)c2occc12
InChIKey: SNDWDSDJDCNZNR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 264.28, ALogP 3.14, HBA 5, HBD 1, PSA 68.9, QED 0.84
Compound (SMILES): CC(=O)c1c(O)c(OCc2ccccc2)c2occc2c1OCc1ccccc1
InChIKey: LLIUIMCUXHPION-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.42, ALogP 5.5, HBA 5, HBD 1, PSA 68.9, QED 0.42
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(CC)c5c4F)CC3)c(=O)[nH]2)ccc1C
InChIKey: FMNROQLLAZZFGR-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 636.7, ALogP 4.06, HBA 9, HBD 3, PSA 132.67, QED 0.21
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=O)[nH]2)ccc1C
InChIKey: GAZAYHFWBIBZGV-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 630.72, ALogP 4.24, HBA 9, HBD 3, PSA 132.67, QED 0.21
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3C)c(=O)[nH]2)ccc1C
InChIKey: CFXOKKSZPDFENA-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 644.75, ALogP 4.63, HBA 9, HBD 3, PSA 132.67, QED 0.2
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C[C@H]3C)c(=O)[nH]2)ccc1C
InChIKey: CFXOKKSZPDFENA-JOCHJYFZSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 644.75, ALogP 4.63, HBA 9, HBD 3, PSA 132.67, QED 0.2
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCN3CC4CCCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)C4C3)c(=O)[nH]2)ccc1C
InChIKey: MVSJSTSMTQLHJA-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 684.81, ALogP 5.41, HBA 9, HBD 3, PSA 132.67, QED 0.17
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCN3CC4OCCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)C4C3)c(=O)[nH]2)ccc1C
InChIKey: AZLODONDCTYFJR-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 686.79, ALogP 4.4, HBA 10, HBD 3, PSA 141.9, QED 0.19
Compound (SMILES): CCCN(c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: VUUWGEGTDFUSTR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 291.37, ALogP 3, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): CC(C)N(c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: QYGYTGVIRJYHLA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 291.37, ALogP 3, HBA 3, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: CZEIYINPLQLEHQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 289.36, ALogP 2.77, HBA 3, HBD 1, PSA 57.61, QED 0.86