lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNc1nc(SC)nc2c1cnn2CC(Br)c1ccccc1
InChIKey: IVTIOPHNRPIWQB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 420.38, ALogP 4.9, HBA 6, HBD 1, PSA 55.63, QED 0.24
Compound (SMILES): CCOCCNc1nc(SC)nc2c1cnn2CC(Br)c1ccccc1
InChIKey: CQSUZHXYLJSFSI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 5660 nM (pChEMBL 5.25)
Descriptors: MW 436.38, ALogP 4.13, HBA 7, HBD 1, PSA 64.86, QED 0.24
Compound (SMILES): CSc1nc(N2CCCC2)c2cnn(CC(Br)c3ccccc3)c2n1
InChIKey: XZWVDSXWDSIELQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 418.36, ALogP 4.28, HBA 6, HBD 0, PSA 46.84, QED 0.35
Compound (SMILES): CSc1nc(N2CCCCC2)c2cnn(CC(Br)c3ccccc3)c2n1
InChIKey: JEVRTPJBMPWIGA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 432.39, ALogP 4.67, HBA 6, HBD 0, PSA 46.84, QED 0.33
Compound (SMILES): CN1CCN(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)CC1
InChIKey: GZWCZWFTYKXPDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.78, ALogP 4.39, HBA 5, HBD 1, PSA 53.4, QED 0.62
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: CXSYEHJQXBPDDT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 484.02, ALogP 3.49, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CCN(Cc1cccc(C)n1)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: COTCXYOMCAJJEQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor by FLIPR
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 561.1, ALogP 4.37, HBA 7, HBD 0, PSA 92.28, QED 0.34
Compound (SMILES): CCN(Cc1ccn(C)n1)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: DIQZXLPSIRCTIZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor by FLIPR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 550.08, ALogP 3.4, HBA 8, HBD 0, PSA 97.21, QED 0.36
Compound (SMILES): CCN(Cc1cc(C)n(C)n1)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: TZDJMSJKPHUEKP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor by FLIPR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 564.11, ALogP 3.71, HBA 8, HBD 0, PSA 97.21, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: GWNVDXQDILPJIG-NXOLIXFESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 625.78, ALogP 2.78, HBA 8, HBD 7, PSA 216.35, QED 0.04
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: GWNVDXQDILPJIG-YKRBYRBKSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 overexpressed in MDCK cells at 100 uM by flow cytometric-based chloromethylfluorescein-diacetate accumulation assay
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 625.79, ALogP 2.78, HBA 8, HBD 7, PSA 216.35, QED 0.04
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: OTZRAYGBFWZKMX-FRFVZSDQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Agonist activity at human P2Y12 receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 439.62, ALogP 4.31, HBA 5, HBD 4, PSA 120.85, QED 0.14
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: OSEILIMCSUKCSZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.91, ALogP 5.16, HBA 3, HBD 1, PSA 62.4, QED 0.59
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(OC)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: LGDZCIUWYQBABV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.49, ALogP 4.51, HBA 4, HBD 1, PSA 71.63, QED 0.63
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: TZTAQEDKAMQOKQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.48, ALogP 5.03, HBA 3, HBD 1, PSA 62.4, QED 0.6
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: INASOKQDNHHMRE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.47, ALogP 5.17, HBA 3, HBD 1, PSA 62.4, QED 0.57
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CCCC)C[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: CJFXAKUNOBKWSJ-AYKPWVDMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.75, ALogP 6.98, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CCCC)C[C@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: CJFXAKUNOBKWSJ-ATZUXSORSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 472.75, ALogP 6.98, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)C[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: CJFXAKUNOBKWSJ-ZUNQKOJFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.75, ALogP 6.98, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)C[C@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: CJFXAKUNOBKWSJ-FUHWVULBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 472.75, ALogP 6.98, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccccn1
InChIKey: KDNWDIABXHFHBK-KPKJPENVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pHOT DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 208.29, ALogP 0.9, HBA 3, HBD 2, PSA 49.31, QED 0.43
Compound (SMILES): CCOC(=N)c1nc2ccc3ncn(C(C)C)c(=O)c3c2s1
InChIKey: BVEVXRDDVGYLHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 316.39, ALogP 2.95, HBA 7, HBD 1, PSA 80.86, QED 0.59
Compound (SMILES): CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(-c2ccccc2)nn1
InChIKey: RUYXKPSHTCCWFE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate by enzymatic assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 371.4, ALogP 3.47, HBA 6, HBD 0, PSA 74.08, QED 0.65
Compound (SMILES): COc1cc(OC)c(C2C=C(c3cc(OC)ccc3OC)NC(=S)N2)c(OC)c1
InChIKey: XQLOMJMGDKHMMZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19332
Assay: Inhibition of microtubule polymerisation in Rattus norvegicus (rat) A10 cells
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 416.5, ALogP 3.29, HBA 6, HBD 2, PSA 70.21, QED 0.67
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PUEQDDJWNAEWTB-CBWMTVFUSA-N
Target: Prolactin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16471
Assay: Binding affinity to human prolactin receptor extracellular binding domain by surface plasmon response
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 982.11, ALogP -2.38, HBA 13, HBD 15, PSA 392.69, QED 0.05
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: GJIAXMBFYKQZLM-CNSUKLJESA-N
Target: Prolactin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16471
Assay: Binding affinity to human prolactin receptor extracellular binding domain by surface plasmon response
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 990.09, ALogP -5.85, HBA 14, HBD 18, PSA 477.45, QED 0.04
Compound (SMILES): O=C(NC1CC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VTPKTMUCIXPGIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 406.7, ALogP 5.39, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): CN1CCN(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)CC1
InChIKey: FKQPSDBGDPLQAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 509.24, ALogP 4.5, HBA 5, HBD 1, PSA 53.4, QED 0.56
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CNC(=O)c3c(C)nc4sccn34)C[C@@H]3C[C@@H]32)c1
InChIKey: BBILWLLJFSWYFO-QYZOEREBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor by FLIPR
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 491.64, ALogP 4.48, HBA 7, HBD 1, PSA 79.6, QED 0.45
Compound (SMILES): Cc1cccc(-c2sc(CCCO)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2c(C)nc3sccn23)c1
InChIKey: JEAVKGWTICGJLV-VAMGGRTRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor by FLIPR
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 535.7, ALogP 3.95, HBA 8, HBD 2, PSA 99.83, QED 0.36
Compound (SMILES): Cc1cccc(-c2sc(N)nc2C(=O)N2CC[C@H]2CNC(=O)c2c(Cl)nc3sccn23)c1
InChIKey: UPXYLINNYITONY-ZDUSSCGKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor by FLIPR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.01, ALogP 3.71, HBA 8, HBD 2, PSA 105.62, QED 0.45
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@@H](NC(=O)c3c(C)nc4sccn34)C2)c1
InChIKey: IHOWAUFNMUXKFO-GOSISDBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor by FLIPR
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.63, ALogP 4.48, HBA 7, HBD 1, PSA 79.6, QED 0.47
Compound (SMILES): CC[C@@]1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: TWHRAFICIVSMBQ-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 at enzyme-DNA-dNTP tertiary complex state
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): O=C([C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1)N(CCO)Cc1ccc(Cl)cc1
InChIKey: FQWBDUFZBTXGOR-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 436.34, ALogP 4.01, HBA 3, HBD 2, PSA 72.88, QED 0.72
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1
InChIKey: KAPQLIRRKLUHPB-QGZVFWFLSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 392.29, ALogP 4.31, HBA 2, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): CCCN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1
InChIKey: GXSNTASJGADFMU-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 434.37, ALogP 5.43, HBA 2, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CCN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1
InChIKey: GAMDYYPXHSNAMX-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.34, ALogP 5.04, HBA 2, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1
InChIKey: LTWNDZFUOLVRMB-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 406.31, ALogP 4.65, HBA 2, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): Clc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: GEYFXQNOTPBYPC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 245.73, ALogP 4.62, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): COc1ccc2nc(-c3cccc(F)c3)sc2c1
InChIKey: CNWQKRDSDVNTGK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 259.31, ALogP 4.11, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc2nc(-c3ccccc3F)sc2c1
InChIKey: PPGLEUILAOUYQO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.31, ALogP 4.11, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc2nc(-c3ccc(F)cc3Cl)sc2c1
InChIKey: CABYYOSJFIVJAB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 293.75, ALogP 4.76, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccc2nc(-c3ccc(Cl)cc3)sc2c1
InChIKey: IAOQAZIOISGMFF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 275.76, ALogP 4.63, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): CCNC(=S)N/N=C(\C)c1ccccn1
InChIKey: JTHKAYIQGRORJA-MDWZMJQESA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pHOT DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 222.32, ALogP 1.29, HBA 3, HBD 2, PSA 49.31, QED 0.46
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1ccccn1
InChIKey: FDKSOUXJZSXTHD-NTEUORMPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 234.33, ALogP 1.46, HBA 3, HBD 2, PSA 49.31, QED 0.36
Compound (SMILES): CC(C)n1cnc2ccc3nc(C(=N)OCc4ccccc4)sc3c2c1=O
InChIKey: KMPXHOHRWCFMTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.46, ALogP 4.13, HBA 7, HBD 1, PSA 80.86, QED 0.43
Compound (SMILES): O=C(NC1CC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: OHPIQCNZIIKWMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 451.15, ALogP 5.5, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): O=C(NC1CCCCCC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: AFAUSGRZFUVSQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 507.26, ALogP 7.06, HBA 3, HBD 1, PSA 46.92, QED 0.38
Compound (SMILES): O=C(NN1CCCCC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: LRGZDKUUAOSQQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 541.22, ALogP 5.58, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): CCc1nc(OC)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C)c(C)c1
InChIKey: QNLPHNYLCGQRJK-XSWBTSGESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor by FLIPR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.62, ALogP 4.55, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CCn1nc(C)c2c1CCCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cc(F)c(C)c(F)c1
InChIKey: BJEYXQMLWATVMU-RPLLCQBOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor by FLIPR
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.6, ALogP 5.21, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CCc1nc(OC)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C)c(F)c1
InChIKey: KJEQHRBTEUGGOC-LADGPHEKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor by FLIPR
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 464.59, ALogP 4.38, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CCC1(c2ccc(COc3ccccc3)cc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: IQCKIMSFZBKREW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase p66/p51 expressed in Escherichia coli JM109
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.47, ALogP 5.33, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: IOZGSYPNQLLINU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase p66/p51 expressed in Escherichia coli JM109
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.92, ALogP 5.99, HBA 5, HBD 0, PSA 53.35, QED 0.38
Compound (SMILES): CC[C@@]1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: IOZGSYPNQLLINU-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 at enzyme-DNA-dNTP tertiary complex state
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.92, ALogP 5.99, HBA 5, HBD 0, PSA 53.35, QED 0.38
Compound (SMILES): O=C([C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1)N(CCO)Cc1ccccc1Cl
InChIKey: MVQLKKFXWRHMQG-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 436.34, ALogP 4.01, HBA 3, HBD 2, PSA 72.88, QED 0.72
Compound (SMILES): O=C([C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1)N(CCO)Cc1cccc(Cl)c1
InChIKey: XCTQIFAGECJUSG-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.34, ALogP 4.01, HBA 3, HBD 2, PSA 72.88, QED 0.72
Compound (SMILES): CN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1
InChIKey: HUBAFHZHUSREPZ-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 396.88, ALogP 3.87, HBA 3, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): COc1ccc(CN(C)C(=O)[C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VYQMRNJUQMVGCH-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 > 77000 nM (pChEMBL 4.113999843597412)
Descriptors: MW 401.89, ALogP 4, HBA 3, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CN(Cc1ccc(C(F)(F)F)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1
InChIKey: GOUDZYNYUNMZLL-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.87, ALogP 5.01, HBA 2, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): COc1ccc2nc(-c3ccccc3OCc3ccccc3)sc2c1
InChIKey: MKIQDTJDBXKKGU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 347.44, ALogP 5.55, HBA 4, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): COc1ccc2nc(-c3cccc(OCc4ccccc4)c3)sc2c1
InChIKey: RTZFESNHUGJJOG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 347.44, ALogP 5.55, HBA 4, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): COc1ccc2nc(-c3ccc(C#N)cc3)sc2c1
InChIKey: ZIKYQHVPEWMFIU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 266.32, ALogP 3.84, HBA 4, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3ccc(OC)cc3s2)cc1
InChIKey: IJPKHBPIYXFMJD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc2nc(-c3ccccc3OC)sc2c1
InChIKey: FBZBVYGYNCRHEM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc2nc(-c3ccc(OC)c(OC)c3)sc2c1
InChIKey: LMIFHJSJHRRMRS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.37, ALogP 3.99, HBA 5, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): Nc1cc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)ccn1
InChIKey: QBGYNPHZSZLSKO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 434.4, ALogP 4.14, HBA 6, HBD 2, PSA 99.24, QED 0.49
Compound (SMILES): CN1CCN(Cc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)CC1
InChIKey: ZDEHDNVROOCOTM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 546.58, ALogP 3.88, HBA 8, HBD 2, PSA 105.72, QED 0.36
Compound (SMILES): NCC#Cc1c(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)ccnc1N
InChIKey: ZMVUCPKYWUYPIX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 487.47, ALogP 3.45, HBA 7, HBD 3, PSA 125.26, QED 0.37
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c1C#CCO
InChIKey: YGIKASJZAAKZHE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 488.45, ALogP 3.48, HBA 7, HBD 3, PSA 119.47, QED 0.37
Compound (SMILES): CC(C)n1cnc2ccc3nc(C(=N)NCc4ccccc4)sc3c2c1=O
InChIKey: AETSHOXDYIPJJZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.47, ALogP 3.7, HBA 6, HBD 2, PSA 83.66, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(C)c(Nc2nc(-c3ccccc3)c[nH]2)c1
InChIKey: KGUQFZKNOCVDSW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.37, ALogP 4.09, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): NC(=S)N/N=C\c1c[nH]c2ccccc12
InChIKey: RZOVCYGQNDYSCH-MLPAPPSSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 218.29, ALogP 1.33, HBA 2, HBD 3, PSA 66.2, QED 0.4
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccccc1F
InChIKey: YWSZRAHHUHWDDC-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 360.39, ALogP 4.03, HBA 4, HBD 1, PSA 76.11, QED 0.88
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIKey: BANZCZOAIOMHOB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.49, ALogP 4.62, HBA 5, HBD 1, PSA 76.11, QED 0.78
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIKey: JYORIGWCMGDEFO-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.42, ALogP 3.9, HBA 5, HBD 1, PSA 85.34, QED 0.88
Compound (SMILES): CNCC(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: JTWAWYOTWKLDAO-GFUYWXIVSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of europium labeled galanin from human recombinant GalR1 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1875.25
Compound (SMILES): CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XODIEYZRWNAUJL-MBNUXEJASA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of europium labeled galanin from human recombinant GalR1 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 2001.45
Compound (SMILES): CCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PSJWDZZPEFDHOW-QSNPNBGOSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of europium labeled galanin from human recombinant GalR1 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 2029.5
Compound (SMILES): CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MNPLGRICQVXCSX-IUVNOECISA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of europium labeled galanin from human recombinant GalR1 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 2057.56
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KPRCBTZIVGRZHY-OPDXRYIWSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of europium labeled galanin from human recombinant GalR1 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 2085.61
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JPTGYQMVTVXYRV-CMDPNKGGSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of europium labeled galanin from human recombinant GalR1 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 2113.67
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IJKWJUNWQVNEKE-QPWLOKLFSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of europium labeled galanin from human recombinant GalR1 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 2141.72
Compound (SMILES): CNCC(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOC)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: MJZZQPFMLULOPB-UJNSRDRFSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of europium labeled galanin from human recombinant GalR1 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 2123.53
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1
InChIKey: XHEVWFBOOGHGSO-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.86, ALogP 4.13, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cc1ccc(CN(C)C(=O)[C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: YAVOLUDTCZEWQU-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 385.9, ALogP 4.3, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cc1cc(Cl)ccc1CN(C)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1
InChIKey: NMHBOONJNGEEIW-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.34, ALogP 4.96, HBA 2, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): Cc1cc(CN(C)C(=O)[C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIKey: QNSHWPTUGBCPDJ-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.34, ALogP 4.96, HBA 2, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CC(c1ccc(Cl)cc1)N(C)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1
InChIKey: QCINLPGAWNIEIM-JANGERMGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 420.34, ALogP 5.21, HBA 2, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): COc1ccc2nc(-c3cccc(NC(C)=O)c3)sc2c1
InChIKey: NAHRURPJGNWBRP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 298.37, ALogP 3.93, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccc2nc(-c3cccc(C)c3)sc2c1
InChIKey: FWSNNNJEXXLSCD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 255.34, ALogP 4.28, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Fc1cccc(-c2nc3ccccc3s2)c1
InChIKey: ZAQTYFFFIZOULO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 229.28, ALogP 4.1, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: AOPZIJQISHFZBN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 241.31, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccccc1-c1nc2ccccc2s1
InChIKey: UAKADWQYPAMUOJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 241.31, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c1CO
InChIKey: VPXBAJIRWPFIFV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 464.43, ALogP 3.63, HBA 7, HBD 3, PSA 119.47, QED 0.4
Compound (SMILES): C#Cc1c(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)ccnc1N
InChIKey: BWAXVHRXKFQTBX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 458.42, ALogP 4.12, HBA 6, HBD 2, PSA 99.24, QED 0.44
Compound (SMILES): CC(C)c1c(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)ccnc1N
InChIKey: QMOGEPGUFJEMKX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 476.48, ALogP 5.26, HBA 6, HBD 2, PSA 99.24, QED 0.4
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
InChIKey: NSOFETGRKBREDS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.85, ALogP 4.79, HBA 6, HBD 2, PSA 99.24, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(C)c(Nc2nc(-c3cccnc3)c[nH]2)c1
InChIKey: GRFLVOBVUSPSKY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 307.36, ALogP 3.48, HBA 4, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nc(-c2ccccc2)c[nH]1
InChIKey: XJSONPWAOSFLQL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.44, ALogP 5.38, HBA 3, HBD 3, PSA 69.81, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: FARDRMIPGUAUFZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.43, ALogP 4.78, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nc(-c2ccncc2)c[nH]1
InChIKey: PKLGMAIBQNEJHW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 4.78, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2ccccc2)c[nH]1
InChIKey: PYBAZHGZNAJHSN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.62, ALogP 5.13, HBA 5, HBD 3, PSA 76.29, QED 0.34
Compound (SMILES): CN(c1ccc(O)cc1)c1nc(-c2ccccc2)cs1
InChIKey: XDKOSPFALAXPJO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 282.37, ALogP 4.28, HBA 4, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): O=C(Cn1nnc(-c2ccncc2)n1)Nc1ccc2c(c1)CCC2
InChIKey: IAAWEMZTVNQNIH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 320.36, ALogP 1.86, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: PQDSLWSIZBTHRV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 432.43, ALogP 3, HBA 6, HBD 2, PSA 95.12, QED 0.62
Compound (SMILES): O=C(CSCc1nc(O)n[nH]1)NCCOc1cccc(Oc2ccccc2)c1
InChIKey: MNYLANCSXOSQBA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 400.46, ALogP 2.73, HBA 7, HBD 3, PSA 109.36, QED 0.45
Compound (SMILES): COc1cc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccccc2)c(Cl)c(Br)c1O
InChIKey: OHMNTNAGTIOSPP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 487.74, ALogP 4.53, HBA 7, HBD 2, PSA 106.32, QED 0.56
Compound (SMILES): O=C1NC(=O)C(CCc2ccncc2)(c2ccccc2)C(=O)N1
InChIKey: ITQDPSGUKJGOJF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 309.32, ALogP 1.32, HBA 4, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): CCOC(=O)/C(C#N)=C1/C=Nc2ccccc2N1
InChIKey: XEXZOINHSIFHFY-XFXZXTDPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 241.25, ALogP 2.16, HBA 5, HBD 1, PSA 74.48, QED 0.49
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: WOGBCQGCWMTUEA-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 387.4, ALogP 3.8, HBA 6, HBD 1, PSA 119.25, QED 0.63
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc2c(c1)OCO2
InChIKey: OTRJNIHEVIHBKY-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.41, ALogP 3.62, HBA 6, HBD 1, PSA 94.57, QED 0.85
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)c1OC
InChIKey: XUSIDXWGJKBKNQ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 ~ 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.45, ALogP 3.91, HBA 6, HBD 1, PSA 94.57, QED 0.83