lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: XQBUMQMRPGEFTC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N(C)C)[C@@H](O)[C@H]1O
InChIKey: ZENSPEHRGDCKNU-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.96, ALogP 1.82, HBA 9, HBD 3, PSA 116.4, QED 0.49
Compound (SMILES): O=C1NCN(CCC2CCCCC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: VINKEDWNIQKGKA-DQEYMECFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 423.65, ALogP 4.91, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2ccccc21
InChIKey: GXVOMEXKBUSDHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.6, ALogP 5.67, HBA 3, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)c1cn(Cc4ccccc4)c4ccccc4c1=O)(C3)C2
InChIKey: PDDHHLKCLCQTPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 440.59, ALogP 5.53, HBA 3, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(C#N)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: AUMGXDRTMXHQMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 485.51, ALogP 2.54, HBA 11, HBD 1, PSA 153.21, QED 0.35
Compound (SMILES): CCCC1(CC(=O)O)OCCc2c1sc1ccccc21
InChIKey: CYRMUKHTZINWEG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.38, ALogP 3.94, HBA 3, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): O=C1Nc2cc(-c3ccc(O)cc3)ccc2/C1=C/c1cc[nH]c1
InChIKey: CYPOVAOPGUUDEH-MFOYZWKCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 302.33, ALogP 3.88, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S
InChIKey: AMZBKKRYLLGDIF-QPEQYQDCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.4, ALogP 3.14, HBA 7, HBD 1, PSA 113.89, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)c2ccccc2)c(=O)c2ccccc21
InChIKey: XZBHQISWFMCUHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 362.47, ALogP 4.68, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): CCCC1(CC(=O)O)OCCc2c1sc1c(C)cc(F)cc21
InChIKey: OAXYOHVPBDJJKT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.4, ALogP 4.39, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCCC1(CC(=O)O)OCCc2c1sc1c(C)ccc(Br)c21
InChIKey: OBXCXCHHUAKXBV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.31, ALogP 5.02, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CCCC1(CC(=O)O)OCCc2c1sc1c(C)ccc(C#N)c21
InChIKey: YNXRVNCHLCERRJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 329.42, ALogP 4.12, HBA 4, HBD 1, PSA 70.32, QED 0.92
Compound (SMILES): Nc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc[nH]c2)cc1
InChIKey: YHADXIQLZZVQEE-MFOYZWKCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 301.35, ALogP 3.76, HBA 2, HBD 3, PSA 70.91, QED 0.5
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(c1)NC(=O)/C2=C\c1cc[nH]c1
InChIKey: VNBRAAKLEFKSKY-IUXPMGMMSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 332.36, ALogP 3.89, HBA 3, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)o2)cc1Cl
InChIKey: RXXQBXWGFJOTHD-AUWJEWJLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.87, ALogP 3.89, HBA 6, HBD 1, PSA 79.98, QED 0.59
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: YSBFLLZNALVODA-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP accumulation after 60 mins by HTRF assay
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 312.5, ALogP 6.38, HBA 1, HBD 0, PSA 9.23, QED 0.59
Compound (SMILES): CCC[C@]1(CC(=O)O)OCCc2c1sc1c(C)ccc(C#N)c21
InChIKey: YNXRVNCHLCERRJ-GOSISDBHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.42, ALogP 4.12, HBA 4, HBD 1, PSA 70.32, QED 0.92
Compound (SMILES): CC(C)(O)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: NMQGPYPYJSEVSC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 519.72, ALogP 5.35, HBA 7, HBD 2, PSA 81.59, QED 0.42
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: PZEHLRHOVIKGJT-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 704.9, ALogP 4.37, HBA 9, HBD 4, PSA 125.19, QED 0.17
Compound (SMILES): COc1cc(-c2ccc3c(c2)/C(=C/c2c[nH]c4ccccc24)C(=O)N3)ccc1O
InChIKey: JPABBIKHAMMKME-ODLFYWEKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.42, ALogP 5.04, HBA 3, HBD 3, PSA 74.35, QED 0.43
Compound (SMILES): CN1C(N)=NC(=O)/C1=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIKey: GYLRKTYBPJOZLC-KPKJPENVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 369.73, ALogP 3.75, HBA 4, HBD 1, PSA 71.83, QED 0.82
Compound (SMILES): CCCS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZWLPKHQJSKIALO-UEDWGHLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 492.01, ALogP 4.56, HBA 4, HBD 1, PSA 80.31, QED 0.62
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): O=P(O)(O)C(O)(Cn1cnc2ccccc21)P(=O)(O)O
InChIKey: YETRAIFXPZXEDB-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P22939
Assay: Inhibition of Escherichia coli FPPS
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.15, ALogP 0.04, HBA 5, HBD 5, PSA 153.11, QED 0.49
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: AZMGORPHNMBVBU-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 474.97, ALogP 2.01, HBA 9, HBD 4, PSA 125.19, QED 0.4
Compound (SMILES): CN1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)NC1NC(=O)O
InChIKey: MCMAHPXRUJASCB-XYOKQWHBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.76, ALogP 2.55, HBA 4, HBD 3, PSA 94.81, QED 0.74
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIKey: QWPYEBVOXWTOGK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.76, ALogP 3.53, HBA 4, HBD 2, PSA 71.34, QED 0.46
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
InChIKey: BQDUNOMMYOKHEP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combination with beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 399.41, ALogP 3.07, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCC1CN(CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CCN21
InChIKey: CADCSOBVENQHJX-HINAQMAFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD 128907 from rat ventral striatal membrane dopamine D3-like receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.67, ALogP 5.06, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: QMECXENLVJOBDP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-XZOQPEGZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NCC2CC2)[C@@H](O)[C@H]1O
InChIKey: IRNUNBGDMONGTC-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489, ALogP 2.26, HBA 9, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): CCCCCCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: XZTRYRGUEPIUIM-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.52, ALogP 6.16, HBA 3, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CCC1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5n4)CC3)CCN21
InChIKey: FJHLCKCKZLFMEY-HDVKRFLQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD 128907 from rat ventral striatal membrane dopamine D3-like receptor
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 498.67, ALogP 5.06, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-IETPPXJMSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of lysophospholipase D autotaxin
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2ccccc21
InChIKey: YUJSONAJEJFLQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.45, ALogP 4.12, HBA 3, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@@]1(O)c1ccccc1)CC2
InChIKey: BONFVDJOYDFOEN-WIOPSUGQSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]glycine from human GlyT1 by radiometric assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 405.54, ALogP 3.25, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: MCFKNUKIBRIAQU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: FSSQCANEVVTLQF-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 326.55, ALogP 6.55, HBA 3, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: IVFQLODLQLXPMQ-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 340.57, ALogP 6.94, HBA 3, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ZGJUUFIDIPBQSA-OVDFTCDZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 741.05, ALogP 5.37, HBA 9, HBD 4, PSA 125.19, QED 0.11
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@@H](O)[C@H]1O
InChIKey: USFMJKFGECFRNA-APSVEGKFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 593.15, ALogP 4.22, HBA 9, HBD 3, PSA 116.4, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5cccc(Cl)c5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: FBMNTUOAGVOQKV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): O=C1Nc2cc(-c3ccc(F)c(F)c3)ccc2/C1=C/c1cc[nH]c1
InChIKey: CCYGXMSLVZDFDO-CHHVJCJISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.31, ALogP 4.45, HBA 1, HBD 2, PSA 44.89, QED 0.67
Compound (SMILES): O=C1NCN(Cc2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: HXGRTZSUDATKPJ-ZEQRLZLVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 403.57, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccccc21
InChIKey: XZBHQISWFMCUHI-QGZVFWFLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 362.47, ALogP 4.68, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): CCCCCn1cc(C(=O)N[C@@H](C)c2ccccc2)c(=O)c2ccccc21
InChIKey: XZBHQISWFMCUHI-KRWDZBQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 362.47, ALogP 4.68, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): CCC[C@@]1(CC(=O)O)OCCc2c1sc1c(C)ccc(C#N)c21
InChIKey: YNXRVNCHLCERRJ-SFHVURJKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 329.42, ALogP 4.12, HBA 4, HBD 1, PSA 70.32, QED 0.92
Compound (SMILES): CCCC1(CC(=O)O)OCCc2c1sc1c(C)cc(F)c(C#N)c21
InChIKey: XEPYXSNMTYAXLO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.41, ALogP 4.26, HBA 4, HBD 1, PSA 70.32, QED 0.9
Compound (SMILES): CCC[C@]1(CC(=O)O)OCCc2c1sc1c(C)cc(F)c(C#N)c21
InChIKey: XEPYXSNMTYAXLO-GOSISDBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.41, ALogP 4.26, HBA 4, HBD 1, PSA 70.32, QED 0.9
Compound (SMILES): O=C1Nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2/C1=C/c1cc[nH]c1
InChIKey: IHPGZWRZAMEWNG-MFOYZWKCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.33, ALogP 5.07, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc[nH]c2)cc1
InChIKey: NRRZKUNXPQKYFS-ZDLGFXPLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 4.48, HBA 1, HBD 2, PSA 44.89, QED 0.67
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
InChIKey: IRNIRFQMWORVLH-MLPAPPSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.29, ALogP 4.54, HBA 5, HBD 1, PSA 70.75, QED 0.59
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)c2ccc3ccccc3c2)c(=O)c2ccccc21
InChIKey: BOURBCAYHOFUDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 412.53, ALogP 5.84, HBA 3, HBD 1, PSA 51.1, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C)c2ccc3ccccc3c2)c(=O)c2ccccc21
InChIKey: BOURBCAYHOFUDB-LJQANCHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 412.53, ALogP 5.84, HBA 3, HBD 1, PSA 51.1, QED 0.39
Compound (SMILES): CCC[C@@]1(CC(=O)O)OCCc2c1sc1c(C)cc(F)c(C#N)c21
InChIKey: XEPYXSNMTYAXLO-SFHVURJKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 347.41, ALogP 4.26, HBA 4, HBD 1, PSA 70.32, QED 0.9
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1(C)SC(O)=C(C)C1=O
InChIKey: VTJVDTDMBBEGHT-IUBLYSDUSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQD7
Assay: Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.55, ALogP 6.66, HBA 3, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)cc2C)ccc1O
InChIKey: MHKMVZVXOLABKA-BOPFTXTBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 3, PSA 74.35, QED 0.6
Compound (SMILES): O=C(NCCc1ccccc1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BOEBMRISJMXCOE-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 650.93, ALogP 3.39, HBA 9, HBD 4, PSA 125.19, QED 0.17
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC1=S
InChIKey: DCKNCBINJDHCQH-MLPAPPSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.84, ALogP 4.9, HBA 5, HBD 1, PSA 70.75, QED 0.53
Compound (SMILES): CCCCCCCCCCCCC1OCC(COP(=O)([O-])O)O1.[K+]
InChIKey: PUIPOGMHHGKFAG-UHFFFAOYSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of lysophospholipase D autotaxin
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 352.41, ALogP 4.15, HBA 4, HBD 2, PSA 85.22, QED 0.36
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(Cl)cc2Cl)SC1=O
InChIKey: FYFZMSCNRSAWOX-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.21, ALogP 4.4, HBA 3, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(C(F)(F)F)cc2)SC1=O
InChIKey: AKPMYHFJKUFWJG-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.32, ALogP 4.11, HBA 3, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: HYMVDRPLNPGRAA-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 448.94, ALogP 1.48, HBA 9, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1O
InChIKey: UXGHXWPOAVXIAX-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 505, ALogP 1.59, HBA 10, HBD 3, PSA 125.63, QED 0.44
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3)s2)SC1=S
InChIKey: JECOJOAJWLQFMW-JYRVWZFOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 361.47, ALogP 3.7, HBA 5, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: ZDMPIRIBTNKPIS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.21, ALogP 3.17, HBA 4, HBD 2, PSA 71.34, QED 0.49
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccccc2)s1
InChIKey: GXFALXCCPVRBRJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.39, ALogP 2.33, HBA 4, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CCCCCCC/C=C/CCCCCCCCC1OCC(COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-HRNDJLQDSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of lysophospholipase D autotaxin
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(Cl)c(Cl)c2)SC1=O
InChIKey: FZRALGZMFGCHFE-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.21, ALogP 4.4, HBA 3, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): O=P(O)(O)C(O)(C[n+]1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
InChIKey: SFGYQDTXSJEVCC-UHFFFAOYSA-O
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 436.32, ALogP 2.31, HBA 3, HBD 5, PSA 139.17, QED 0.3
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3cccs3)s2)SC1=S
InChIKey: PZQSQUMQKAMMNA-WDZFZDKYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 367.5, ALogP 3.76, HBA 6, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIKey: NNWLPFQBLCNFON-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 332.77, ALogP 2.51, HBA 4, HBD 2, PSA 71.34, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)SC1=S
InChIKey: UWZGKFZEMBHKEK-JYRVWZFOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 345.4, ALogP 3.23, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): COc1cc(Nc2nccc(-c3cc4ccccc4s3)n2)ccc1C(=O)N1CCC(N2CCCC2)CC1
InChIKey: MRDGEZUUEBHTNO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 513.67, ALogP 5.81, HBA 7, HBD 1, PSA 70.59, QED 0.35
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3ccc(CCCCO)s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: RJXLKDFSBJOHBM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 505.69, ALogP 4.96, HBA 7, HBD 2, PSA 81.59, QED 0.4
Compound (SMILES): Cc1cc(-c2cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c2)c(F)cc1F
InChIKey: AIIFWEAZXJDTSZ-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 408.23, ALogP 2.48, HBA 3, HBD 5, PSA 135.29, QED 0.48
Compound (SMILES): CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
InChIKey: QKIWQBLNTSQOLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 395.44, ALogP 3.42, HBA 8, HBD 0, PSA 83.02, QED 0.51
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)ncn2-c1cccc(-c2cccnc2)c1
InChIKey: NHJFEXZXSCFYRX-PCLIKHOPSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combination with beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 356.43, ALogP 4.85, HBA 5, HBD 0, PSA 52.3, QED 0.38
Compound (SMILES): COCCCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: GTOXTYNPQZEAIY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.69, ALogP 5.23, HBA 7, HBD 1, PSA 70.59, QED 0.4
Compound (SMILES): COc1cc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)ccc1O
InChIKey: RQULZLKLYUHJGM-WJDWOHSUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 2839 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.36, ALogP 3.89, HBA 3, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)cc2C(C)C)ccc1O
InChIKey: GWQFKHRNTAMJAV-UNOMPAQXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 3465 nM (pChEMBL 5.460000038146973)
Descriptors: MW 388.47, ALogP 5.32, HBA 3, HBD 3, PSA 74.35, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CCC1CN(CC[C@H]3CC[C@H](NC(=O)c4cnc5ccccc5n4)CC3)CCN21
InChIKey: FYSKOAAWVLMVQY-SAUNMDRZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD 128907 from rat ventral striatal membrane dopamine D3-like receptor
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.66, ALogP 4.45, HBA 6, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(C(F)(F)F)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: UVQLPCJQNUCWNY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): O=P(O)(O)C(O)(NC1CCCCCC1)P(=O)(O)O
InChIKey: KDUHURJOFQCYGZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 303.19, ALogP 0.26, HBA 4, HBD 6, PSA 147.32, QED 0.25
Compound (SMILES): COc1ccc2c(c1)CCC1CN(CC[C@H]3CC[C@H](NC(=O)c4cnc5ccccc5c4)CC3)CCN21
InChIKey: RWFCYOCCQCJYSP-JZGZJDTKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD 128907 from rat ventral striatal membrane dopamine D3-like receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 498.67, ALogP 5.06, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): O=C1NCN(CCc2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: QYDCMTRUYZGQLR-DQEYMECFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.6, ALogP 4.18, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)Nc2cccc3ccccc23)c(=O)c2ccccc21
InChIKey: GBWIPOWIDZFYER-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 384.48, ALogP 5.6, HBA 3, HBD 1, PSA 51.1, QED 0.44
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(C#N)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: KZPFLNKFNJQZAA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 485.51, ALogP 2.54, HBA 11, HBD 1, PSA 153.21, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(Cl)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: FZKRWJLOBPSPCD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S
InChIKey: YZLFZFALAZYTCI-ZROIWOOFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.87, ALogP 4.28, HBA 5, HBD 1, PSA 70.75, QED 0.6
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(I)cc3)o2)SC1=S
InChIKey: MDBKPDBIBPQOHO-QPEQYQDCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 471.3, ALogP 3.84, HBA 5, HBD 1, PSA 70.75, QED 0.42
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-OCRCMMMQSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of lysophospholipase D autotaxin
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@H](COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-XHYZWKIJSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K5E0
Assay: Activity at LPA3 receptor in RH7777 rat hepatoma cell line
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2c[nH]c3ccccc23)ccc1O
InChIKey: GQZVPDFXYAEMGD-GRSHGNNSSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 382.42, ALogP 5.04, HBA 3, HBD 3, PSA 74.35, QED 0.43
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2c[nH]c3c(C)cccc23)ccc1O
InChIKey: NUQXEQOUSDHNEY-JMIUGGIZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 1306 nM (pChEMBL 5.880000114440918)
Descriptors: MW 396.45, ALogP 5.35, HBA 3, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S
InChIKey: VCALAHVGQVBMSG-QPEQYQDCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.85, ALogP 3.89, HBA 5, HBD 1, PSA 70.75, QED 0.64
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C1=O
InChIKey: DMOKRASGCJHODN-MLPAPPSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 431.78, ALogP 4.74, HBA 5, HBD 1, PSA 87.82, QED 0.7
Compound (SMILES): C=CCCCCC1(C)SC(=O)C(C)=C1O
InChIKey: VHYQZNQCEOCRPW-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.34, ALogP 3.6, HBA 3, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCC(C)C1(C)SC(O)=C(C)C1=O
InChIKey: BXDUBZQDISHBOW-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.3, ALogP 2.9, HBA 3, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2cccc(OC)c2OC)ccc1O
InChIKey: OMXSJDQVTCPAEI-WQRHYEAKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.43, ALogP 4.58, HBA 5, HBD 2, PSA 77.02, QED 0.61
Compound (SMILES): COC(=O)CCc1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc(O)c(OC)c4)ccc32)c1C
InChIKey: AFVJIBSHCBMAMQ-MOSHPQCFSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.5, ALogP 4.61, HBA 5, HBD 3, PSA 100.65, QED 0.38
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)s2)SC1=S
InChIKey: OVYXWODXMYIPOL-QPEQYQDCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 395.91, ALogP 4.35, HBA 5, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CCCCn1cc(C(=O)Nc2cccc3ccccc23)c(=O)c2ccccc21
InChIKey: PSVQDQDTYIMIFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 370.45, ALogP 5.21, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CC[C@H](C)CC1(C)SC(O)=C(C)C1=O
InChIKey: CPLSPMXXSLTIHS-RGENBBCFSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibitory activity against FabH from Escherichia coli ANSI
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.33, ALogP 3.29, HBA 3, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CC1=C(O)C(C)(CC2CC2)SC1=O
InChIKey: DHEQCEMKMIXYGX-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibitory activity against FabH from Escherichia coli ANSI
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.29, ALogP 2.65, HBA 3, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CC1=C(O)C(C)(C2CCCCC2)SC1=O
InChIKey: UEFRJISCESZDKA-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.34, ALogP 3.43, HBA 3, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CN(C)C)c2C(C)C)ccc1O
InChIKey: OSFVSYFDKMYAJC-MOSHPQCFSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.56, ALogP 5.38, HBA 4, HBD 3, PSA 77.59, QED 0.45
Compound (SMILES): COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)ccc1OCc1ccccc1
InChIKey: OBEJFOHWQWJNIL-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 405.45, ALogP 3.8, HBA 5, HBD 4, PSA 117.66, QED 0.32
Compound (SMILES): O=C(NCc1cccnc1)C1CCCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C1
InChIKey: IVAGVKBJNJSFFA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibitory activity against human farnesyltransferase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 525.88, ALogP 5.11, HBA 4, HBD 1, PSA 58.12, QED 0.51
Compound (SMILES): CNC(=O)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccc(Cl)cc1
InChIKey: WYSDEQZPJKRKGQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibitory activity against human farnesyltransferase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 602.36, ALogP 4.84, HBA 4, HBD 1, PSA 65.54, QED 0.46
Compound (SMILES): O=C(CC1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccncc1)NC1CC1
InChIKey: JDIQHLJYMXXNKB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibitory activity against human farnesyltransferase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 608.97, ALogP 4.5, HBA 5, HBD 1, PSA 78.43, QED 0.45
Compound (SMILES): O=C(NCc1cccnc1)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CCc1ccccc1
InChIKey: YOZKFSHOKXTDCP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibitory activity against human farnesyltransferase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 659.03, ALogP 5.54, HBA 5, HBD 1, PSA 78.43, QED 0.28
Compound (SMILES): O=C(CC1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CCc1ccccc1)NCc1cccnc1
InChIKey: CJNVALOLKPITKX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibitory activity against human farnesyltransferase
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 673.06, ALogP 5.93, HBA 5, HBD 1, PSA 78.43, QED 0.25
Compound (SMILES): O=C(NCC1CC1)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccncc1
InChIKey: KGSICNXNFOBMJP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibitory activity against human farnesyltransferase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 608.97, ALogP 4.36, HBA 5, HBD 1, PSA 78.43, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](CO)CC1
InChIKey: OFQZHYHOSSQSPA-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 400.87, ALogP 4.47, HBA 3, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): O=C(O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: JCCTVKXXDWBDOU-NXHRWCDGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 428.88, ALogP 4.95, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](CI)CC1
InChIKey: RDOJEKIVHJOBBF-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 510.77, ALogP 5.91, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HGUUOHWKCPBRDE-MOBUCQHHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.9, ALogP 4.37, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: HQYSCKUOKYGELX-HMRCJKRNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 525.04, ALogP 5.95, HBA 4, HBD 0, PSA 68.28, QED 0.4
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1O
InChIKey: IACJSTAPBNKIAR-CKQQTVSASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 541.04, ALogP 5.66, HBA 5, HBD 1, PSA 88.51, QED 0.44
Compound (SMILES): COc1ccccc1S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TYYKLJZPSLNJOH-SKUGRUHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 555.06, ALogP 5.96, HBA 5, HBD 0, PSA 77.51, QED 0.36
Compound (SMILES): CNC(=O)OC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: VUDMLJPTMCGJLN-QCKZDCLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 457.93, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XYSQOIIXIWJRBF-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.93, ALogP 4.61, HBA 3, HBD 1, PSA 63.24, QED 0.74