lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(c1ccccc1C)S(=O)(=O)c1ccc(O)c(C)c1
InChIKey: BGUQWVMLZHLCFY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 319.43, ALogP 3.61, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): CC(C)(C)CN(c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: QKNCIALYEAWCOU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 319.43, ALogP 3.63, HBA 3, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): CCCN(c1ccccc1F)S(=O)(=O)c1ccc(O)cc1
InChIKey: FJFHPRQDXJNKQO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 309.36, ALogP 3.14, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): CCCN(c1ccccc1Cl)S(=O)(=O)c1ccc(O)cc1
InChIKey: HPSRTEOONXBCHS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 325.82, ALogP 3.65, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): C#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: OMYOVWAUIIJSPG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 368.19, ALogP 3.1, HBA 5, HBD 2, PSA 79.8, QED 0.69
Compound (SMILES): CN(C)CCOc1ccc(CCN(C)C)cc1
InChIKey: CQMUDRMZUPYHQT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from rat histamine H3 receptor in rat cortical hemispheres
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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@@H]2CCN(O)C2=O)cc1
InChIKey: KRCPFLJKVQXOHA-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK 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 MACK assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.42, ALogP 2.16, HBA 4, HBD 3, PSA 95.5, QED 0.55
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: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
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: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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 MACK assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
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 MACK assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
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 MACK assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
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-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 MACK 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)NCc3ccc(Cl)cc3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: UONOFNLHDDHYJS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
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: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 > 2889 nM (pChEMBL 5.539000034332275)
Descriptors: MW 381.5, ALogP 4.97, HBA 3, HBD 1, PSA 57.61, QED 0.66
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: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
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 MACK assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
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: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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 = 2187.76 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 = 446.68 nM (pChEMBL 6.349999904632568)
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 = 331.13 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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 611.69, ALogP 6.71, 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)NC3CCCCC3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: GMOQQGSZSRWVNN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
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 = 5.248 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 = 1.778 nM (pChEMBL 8.75)
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: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
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: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
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: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
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: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
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: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.48, ALogP 4.26, HBA 6, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: OIUCUUXSMIJSEB-QPLCGJKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from ERalpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 568.72, ALogP 5.54, HBA 8, HBD 2, PSA 121.65, QED 0.14
Compound (SMILES): CCCC(C(=O)c1ccc2ccccc2c1)N1CCCC1
InChIKey: DTNUPBSOODGRKW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from ERalpha
Measurement: IC50 = 100 nM (pChEMBL 7)
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 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from ERalpha
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from ERalpha
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.56, ALogP 5.99, HBA 4, HBD 1, PSA 56.49, QED 0.32
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 = 389.05 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: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
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: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.53, ALogP 5.01, HBA 5, HBD 1, PSA 57.7, QED 0.47
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: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 589.74, ALogP 6.23, HBA 5, HBD 1, PSA 73.32, QED 0.26
Compound (SMILES): CC(=O)c1c(O)c(OCc2ccccc2)c2occc2c1OCc1ccccc1
InChIKey: LLIUIMCUXHPION-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Effect on blockade of Kv1.1 channel
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 388.42, ALogP 5.5, HBA 5, HBD 1, PSA 68.9, QED 0.42
Compound (SMILES): CCCN(c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: VUUWGEGTDFUSTR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
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: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 1985 nM (pChEMBL 5.699999809265137)
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: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 289.36, ALogP 2.77, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N(c1ccccc1)c1ccccc1
InChIKey: KLZORRIEDRGOHR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 1543 nM (pChEMBL 5.809999942779541)
Descriptors: MW 325.39, ALogP 3.92, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCNCC1
InChIKey: HGEPGGJUGUMFHT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Binding affinity to human PARP3 PARP domain by isothermal titration colorimetry
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.42, ALogP 2.09, HBA 4, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(OC4CCCCC4)cc3)CC2)c[nH]1
InChIKey: AJNLTWVTQIDWLF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.56, ALogP 4.84, HBA 4, HBD 1, PSA 50.38, QED 0.61
Compound (SMILES): c1cc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc(OC2CCCCC2)c1
InChIKey: MVQDOZILCNZCTP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.56, ALogP 4.84, HBA 4, HBD 1, PSA 50.38, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc(N3C(C(=O)NO)CNS3(=O)=O)cc2)c2ccccc2n1
InChIKey: IGMJBXNPPIZSAX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 428.47, ALogP 1.65, HBA 6, HBD 3, PSA 120.86, QED 0.42
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(N4CCCCC4)cc3)CC2)c[nH]1
InChIKey: ZNRHTIOVOPWMFW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.55, ALogP 4.12, HBA 4, HBD 1, PSA 44.39, QED 0.7
Compound (SMILES): O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1)N1CCNCC1
InChIKey: AQVXXAKWEQRORX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity against histamine H3 receptor in guinea pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.55, ALogP 2.18, HBA 5, HBD 2, PSA 73.49, QED 0.65
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C(=N\OCCN2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIKey: FDTWCNPUYSAMHO-OUADDPIDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 701.71, ALogP 6.33, HBA 6, HBD 1, PSA 73.4, QED 0.09
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCN(C)CC1
InChIKey: RFSNGIFDMPUEFP-YXHYVMOGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 652.68, ALogP 5.21, HBA 6, HBD 1, PSA 67.41, QED 0.15
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCSCC1
InChIKey: MGGHRIXQZRIDQH-RTOHIFTRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 655.71, ALogP 6.02, HBA 6, HBD 1, PSA 64.17, QED 0.13
Compound (SMILES): COc1ccccc1CNCCNC(=O)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIKey: ARDKXDPBRYTTRZ-AREMUKBSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 661.65, ALogP 6.08, HBA 4, HBD 3, PSA 89.7, QED 0.15
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C(=N\OCCCN2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIKey: HAICMSYYIMFNOF-XAHIPPIJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 715.74, ALogP 6.72, HBA 6, HBD 1, PSA 73.4, QED 0.08
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC/C(=N\OCCN2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIKey: BVLMVGJWTZPXLY-BCAQGFRRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 715.74, ALogP 6.72, HBA 6, HBD 1, PSA 73.4, QED 0.08
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCS(=O)(=O)CC1
InChIKey: RJNBLSFDQIUPTN-RTOHIFTRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 687.71, ALogP 4.7, HBA 7, HBD 1, PSA 98.31, QED 0.15
Compound (SMILES): Cc1cc(COc2ccc(CC3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: BZIUKEPVFXHVPZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 440.52, ALogP 2.97, HBA 6, HBD 2, PSA 105.59, QED 0.45
Compound (SMILES): O=C(CCOc1ccc(CN2CCCCC2)cc1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: ORPPQFQPOWCXQM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.56, ALogP 3.65, HBA 4, HBD 1, PSA 61.46, QED 0.72
Compound (SMILES): O=C(CCc1ccc(CN2CCCCC2)cc1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: GLTZKRDHVUETRJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.56, ALogP 3.81, HBA 3, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCc1ccccn1
InChIKey: GCBHRSJNRKIGLN-DBCLQSBCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 617.59, ALogP 6.56, HBA 5, HBD 1, PSA 73.82, QED 0.14
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDZKJHQSJHYOHJ-HFYZCPLSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): Cn1ccc(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(Cl)c2)n1
InChIKey: LLXMTMODFSWNAD-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 415.88, ALogP 5.04, HBA 5, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: DLPSDPPZXRJQOY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 355.76, ALogP 3.52, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): CN(C)CCc1ccc(OCCN2CCCCC2)cc1
InChIKey: MYIRACVNWVDBDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from rat histamine H3 receptor in rat cortical hemispheres
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 276.42, ALogP 2.66, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCCC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: ISEHGRGNSOYPTL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 383.81, ALogP 4.3, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): CN(C)CCc1ccc(OCCCN2CCCCC2)cc1
InChIKey: WRSUYQIVSSAGAT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from rat histamine H3 receptor in rat cortical hemispheres
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 290.45, ALogP 3.05, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
InChIKey: VIANWBJPMVJZPN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 467.94, ALogP 3.14, HBA 7, HBD 2, PSA 86.28, QED 0.56
Compound (SMILES): CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Br)c4)ncnc3cn2)CC1
InChIKey: PXBVPDIMCOILPS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 512.39, ALogP 3.25, HBA 7, HBD 2, PSA 86.28, QED 0.51
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: ZEGYSPXGRXXXRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity against histamine H3 receptor in guinea pig ileum
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.51, ALogP 3.19, HBA 4, HBD 1, PSA 44.39, QED 0.7
Compound (SMILES): Cc1cc(COc2ccc(CN3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: JHHLVVDASBMHIL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.51, ALogP 2.53, HBA 6, HBD 2, PSA 108.83, QED 0.45
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(NC4CCCCC4)cc3)CC2)c[nH]1
InChIKey: RHHGOFGWHKEBMT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.58, ALogP 4.88, HBA 4, HBD 2, PSA 53.18, QED 0.59
Compound (SMILES): Cc1cc(NCCN2CCOCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VSCMFXUBMBBKGL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 504.51, ALogP 4.2, HBA 7, HBD 2, PSA 84.95, QED 0.45
Compound (SMILES): Cc1cc(NCCN2CCCCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RYWGNULCGCOYJE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 502.54, ALogP 5.36, HBA 6, HBD 2, PSA 75.72, QED 0.41
Compound (SMILES): CCCC(C(=O)c1ccc(OC)cc1)N1CCCC1
InChIKey: HWYVHRCKBXGZLV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: OYYFMZJTKZIRQM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCC(C(=O)c1ccc(O)c(O)c1)N1CCCC1
InChIKey: KKTUFJIEHNEGDF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 263.34, ALogP 2.55, HBA 4, HBD 2, PSA 60.77, QED 0.63
Compound (SMILES): CCCC(C(=O)c1ccc(OC)c(OC)c1)N1CCCC1
InChIKey: AGRVUDWDZKZCAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 291.39, ALogP 3.15, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): O=C(CCOc1ccc(C(=O)N2CCNCC2)cc1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: WECKZQVIMSFZDE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 425.53, ALogP 1.71, HBA 5, HBD 2, PSA 90.56, QED 0.7
Compound (SMILES): Cc1cc(COc2ccc(N3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: CNJHNAILYAGVJU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 427.48, ALogP 2.54, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(CCN3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: OZLFXWYCUHTSQI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 455.54, ALogP 2.57, HBA 6, HBD 2, PSA 108.83, QED 0.42
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(CN4CCCCC4)nc3)CC2)c[nH]1
InChIKey: HABVPVXZCVVPCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity against histamine H3 receptor in guinea pig ileum
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.57, ALogP 3.51, HBA 5, HBD 1, PSA 57.28, QED 0.66
Compound (SMILES): O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)nc1)N1CCCCC1
InChIKey: IZFIDGVZHUZMLV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity against histamine H3 receptor in guinea pig ileum
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.55, ALogP 3.15, HBA 5, HBD 1, PSA 74.35, QED 0.68
Compound (SMILES): Cc1cc(COc2ccc(N3C(C(=O)NO)CCCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: XVLVIDNHSWHJBN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 441.51, ALogP 2.93, HBA 6, HBD 2, PSA 108.83, QED 0.47
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: GUFUIBGYQAWOSU-CALCHBBNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 488.51, ALogP 4.65, HBA 6, HBD 2, PSA 75.72, QED 0.53
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc12
InChIKey: FCYYWOZROBLFFV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 506.57, ALogP 6.48, HBA 4, HBD 1, PSA 48.47, QED 0.31
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C=N\OCCN2CCOCC2)C[C@H]1Cc1c[nH]c2ccccc12
InChIKey: NVAXHPXABHECLZ-RHJPCWOWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 625.61, ALogP 4.91, HBA 6, HBD 1, PSA 73.4, QED 0.16
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCC(C)N1CCOCC1
InChIKey: TUNMFJCBMPOPCN-CFYPMAHTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 653.67, ALogP 5.69, HBA 6, HBD 1, PSA 73.4, QED 0.18
Compound (SMILES): COc1ccc(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: OBCLZHTWDDSMKP-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 514.53, ALogP 5.56, HBA 7, HBD 3, PSA 130.99, QED 0.24
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N(C)C)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: QOPVTBREBXMUEH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 527.57, ALogP 5.62, HBA 7, HBD 3, PSA 125, QED 0.23
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(Cc3ccccc3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: PTMVVCSTHXKCTP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 574.63, ALogP 7.14, 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(-c3ccccc3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: AJIRSYDCLPFAGH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 560.6, ALogP 7.22, HBA 6, HBD 3, PSA 121.76, QED 0.14
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc12
InChIKey: MTPRCFWBPJTYBZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 438.58, ALogP 5.46, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): FC1(F)CCN(Cc2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)CC1
InChIKey: XDGUQVBQTIPEEA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 432.56, ALogP 4.36, HBA 4, HBD 1, PSA 44.39, QED 0.6
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C=N\OCCCN2CCOCC2)C[C@H]1Cc1c[nH]c2ccccc12
InChIKey: JIWGLAUBRTXBNX-XKKPCFNCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 639.64, ALogP 5.3, HBA 6, HBD 1, PSA 73.4, QED 0.14
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)O[C@@H](C)Cc1ccccc1
InChIKey: VUVLQWZOUOAKHY-UQQRSYNHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B in a fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 404.51, ALogP 2.93, HBA 5, HBD 2, PSA 92.26, QED 0.49