lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@H](COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-OCRCMMMQSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of lysophospholipase D autotaxin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: GJITXIQQHBXCIH-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.42, ALogP 4.9, HBA 4, HBD 3, PSA 116.33, QED 0.29
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc[nH]c2)ccc1O
InChIKey: AFGWYIYTIRSJOR-PXNMLYILSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 332.36, ALogP 3.89, HBA 3, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-SCACHBFTSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of lysophospholipase D autotaxin
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
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-IETPPXJMSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of lysophospholipase D autotaxin
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): COc1ccc(-c2cnc(/C=C3\SC(=S)N(CC(=O)O)C3=O)s2)cc1OC
InChIKey: DJYHEDLXAAWKDB-SDQBBNPISA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.51, ALogP 3.11, HBA 8, HBD 1, PSA 88.96, QED 0.56
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ncc(-c3ccc(Br)cc3)s2)SC1=S
InChIKey: NODKHKFIEDWPSF-YHYXMXQVSA-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 441.35, ALogP 3.86, HBA 6, HBD 1, PSA 70.5, QED 0.57
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)cc2-c2ccccc2)ccc1O
InChIKey: PCFQQRKUMNFCOB-JCMHNJIXSA-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 422.48, ALogP 5.86, HBA 3, HBD 3, PSA 74.35, QED 0.36
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\C2CCCN2)ccc1O
InChIKey: HPASROKUICLKIP-WJDWOHSUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 3972 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.39, ALogP 3.16, HBA 4, HBD 3, PSA 70.59, QED 0.75
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1COCC[C@@]1(O)c1ccccc1)CC2
InChIKey: OAIHKLAKDSZBCG-ZJSXRUAMSA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 407.51, ALogP 2.09, HBA 5, HBD 2, PSA 65.04, QED 0.82
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1=O
InChIKey: VVUKKRHMBDMVFH-MLPAPPSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.78, ALogP 3.63, HBA 7, HBD 1, PSA 130.96, QED 0.45
Compound (SMILES): CCCCCn1cc(C(=O)NCCc2ccc3c(c2)OCO3)c(=O)c2ccccc21
InChIKey: UNOAGRCCRNHSLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 406.48, ALogP 3.89, HBA 5, HBD 1, PSA 69.56, QED 0.58
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2c[nH]c3ncccc23)ccc1O
InChIKey: UVEHBAKIUGLPCL-NVMNQCDNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.41, ALogP 4.44, HBA 4, HBD 3, PSA 87.24, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ncc[nH]2)ccc1O
InChIKey: MKJOYZLSTNIBNH-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 333.35, ALogP 3.28, HBA 4, HBD 3, PSA 87.24, QED 0.64
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCOC[C@@]1(O)c1ccccc1)CC2
InChIKey: QYASVSHMUWJMQC-ZJSXRUAMSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.51, ALogP 2.09, HBA 5, HBD 2, PSA 65.04, QED 0.82
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2cccnc2F)CN2CCC1CC2
InChIKey: RTMQZXMBCBMCJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.44, ALogP 2.57, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCC1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: PTRAWPOMIAVCDX-SHWQQMPFSA-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 497.68, ALogP 5.66, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21
InChIKey: SFLXJKGPTRJZDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 392.54, ALogP 4.89, HBA 3, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCc3ccccc32)c(=O)c2ccccc21
InChIKey: WEYCXMJNFXQFNI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 388.51, ALogP 5, HBA 3, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): CCCCCn1cc(C(=O)NCCc2ccccc2)c(=O)c2ccccc21
InChIKey: YKNYSDQHAPRCJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.47, ALogP 4.16, HBA 3, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2cccnn2)CN2CCC1CC2
InChIKey: QJIZOYTUFMNZTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.43, ALogP 1.83, HBA 5, HBD 1, PSA 58.48, QED 0.86
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2cncnc2)CN2CCC1CC2
InChIKey: KGGLWTNSVNKIRD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 349.43, ALogP 1.83, HBA 5, HBD 1, PSA 58.48, QED 0.86
Compound (SMILES): O=C1NCN(C2CCCCC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: XPOXAXSWJSXBMX-GOTSBHOMSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.59, ALogP 4.27, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: SUGVYNSRNKFXQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 476.06, ALogP 6.81, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): O=P(O)(O)C(Nc1ccc(F)c(-c2ccccc2)c1)P(=O)(O)O
InChIKey: GYJMOIAZSFBVFH-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 361.2, ALogP 2.54, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)ccc1O
InChIKey: AYSXURJZVXBSRV-WJDWOHSUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 332.36, ALogP 3.89, HBA 3, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): O=C1NCN(CC2CCCCC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: HALBBCPTBGGVAD-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.62, ALogP 4.52, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): O=C1NCN(CCN2CCCCC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: NNDGUIYQLPGFDW-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 424.63, ALogP 3.42, HBA 4, HBD 1, PSA 38.82, QED 0.79
Compound (SMILES): O=C(/C=C/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JMSLPWMQABBNIP-SYTGOYKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 729.02, ALogP 9.03, HBA 6, HBD 0, PSA 59.08, QED 0.11
Compound (SMILES): O=C(O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BAHBDPWIXMBTRC-QQXLIOKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 495.7, ALogP 6.66, HBA 4, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): O=C(CCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: XZOSATCOBKLHCF-JNDXSTKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 705, ALogP 8.69, HBA 6, HBD 0, PSA 59.08, QED 0.19
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21
InChIKey: KEZLDSPIRVZOKZ-AUWJEWJLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccccc2)Oc2cc(O)cc(O)c21
InChIKey: IVVNIXHMQKNNTE-MLPAPPSSSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of pancreatic lipase (unknown origin) by spectrophotometeric analysis
Measurement: IC50 = 58770 nM (pChEMBL 4.230000019073486)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): N#Cc1c(F)cccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: NMIWQCPJXNFYRR-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): CC(C)(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccccc1
InChIKey: ZEERDWMVTLJKPH-UHFFFAOYSA-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 363.5, ALogP 3.39, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-DHIUTWEWSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: ACGXIFQKQYZLOU-ACAGNQJTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against tyrosinase in human melanocytes
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): COc1ccccc1Nc1cncc(-c2cccc(NC(C)=O)c2)n1
InChIKey: DTNPANCCJJMVSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 334.38, ALogP 3.85, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)[C@H]1O
InChIKey: ZDAQGKFKGMFFLH-KSVNGYGVSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 507.98, ALogP 1.35, HBA 10, HBD 3, PSA 119.64, QED 0.45
Compound (SMILES): O=C(CCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: DJYUJPYMPVRRIB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE from bovine erythrocytes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): Nc1ccccc1C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NCXSMTGXTNNIKQ-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 465.45, ALogP -1.7, HBA 13, HBD 5, PSA 217.8, QED 0.26
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: UPNAPPNZDJWSPL-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 450.43, ALogP -1.28, HBA 12, HBD 4, PSA 191.78, QED 0.35
Compound (SMILES): O=C(CCCCCNc1c2c(nc3cccc(Cl)c13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: SZRNKXYBFFECAE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE from bovine erythrocytes
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.06, ALogP 6.58, HBA 3, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: CHPCUEVDLWQUFT-CNEMSGBDSA-N
Target: Anthranilate--CoA ligase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 /JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9I4X3
Assay: Inhibition of recombinant Pseudomonas aeruginosa PqsA assessed as decrease in formation of anthranilyl-CoA by spectrophotometric method
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.45, ALogP -2, HBA 12, HBD 6, PSA 214.81, QED 0.23
Compound (SMILES): CCc1c2s[nH]c(=O)c2c(=O)n2ccc(-c3ccncc3)cc12
InChIKey: KSKYADHIJGMLQL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of DNA gyrase supercoiling in Escherichia coli ATCC 25922
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.38, ALogP 2.83, HBA 5, HBD 1, PSA 67.23, QED 0.62
Compound (SMILES): CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
InChIKey: QMNWISYXSJWHRY-DSYDFHLRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against tyrosinase
Measurement: IC50 = 92250 nM (pChEMBL 4.039999961853027)
Descriptors: MW 784.98, ALogP 0.72, HBA 14, HBD 9, PSA 228.22, QED 0.16
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3cccc(O)c3)n2)c1
InChIKey: MFFDJRZIKKOABK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.35, ALogP 3.55, HBA 5, HBD 3, PSA 87.14, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: PNBFEKVAJLXKGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 388.35, ALogP 4.74, HBA 5, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): N#Cc1ccc(F)cc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: MTOXGGJOEHOEJT-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 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): N#Cc1cccc(F)c1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: AJWPZYMLAILYCO-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 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): CCc1c2s[nH]c(=O)c2c(=O)n2ccc(-c3cc(C)nc(C)c3)cc12
InChIKey: UVJWLIUONXIZCV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of DNA gyrase supercoiling in Escherichia coli ATCC 25922
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.43, ALogP 3.44, HBA 5, HBD 1, PSA 67.23, QED 0.6
Compound (SMILES): CC1(CC(=O)O)OCCc2c1sc1c(Cl)ccc(Cl)c21
InChIKey: NXPSPUNCVVZAHS-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 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 331.22, ALogP 4.47, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CCC1(CC(=O)O)OCCc2c1sc1c(Cl)ccc(Cl)c21
InChIKey: BQBALBFCEWAXBB-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 345.25, ALogP 4.86, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc(F)c(Cl)c3)n2)c1
InChIKey: GXUCGIAWJYEQOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.79, ALogP 4.64, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: LWMXWHIOMHIBJP-LARLNUDWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 789.16, ALogP 11.04, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): C#CCN1CC[C@]23CCCCC2[C@H]1Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc4c(c2)[C@@]25CCCCC2[C@@H](C4)N(CC#C)CC5)cc13
InChIKey: CMJNSGDVJLNRPB-TXEWOLIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 729.02, ALogP 8.7, HBA 6, HBD 0, PSA 59.08, QED 0.09
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2Br)nc2c(N)nc(F)nc21
InChIKey: IQOUGKPSADGLPZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 448.3, ALogP 3.33, HBA 7, HBD 1, PSA 88.08, QED 0.34
Compound (SMILES): CCCC1(CC(=O)O)OCCc2c1sc1c(Cl)ccc(Cl)c21
InChIKey: JKKBPDMCEWOXKT-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 359.27, ALogP 5.25, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): COc1cccc(Nc2cncc(-c3cccc(NC(C)=O)c3)n2)c1
InChIKey: QLEZPLWRRGWYIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 334.38, ALogP 3.85, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccc(F)cc1)CC2
InChIKey: VGBQPBWCRFVQJM-GOTSBHOMSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.53, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccc(Cl)cc1)CC2
InChIKey: QKABBYCECKWKGD-GOTSBHOMSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.99, ALogP 4.79, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c1
InChIKey: ZVCMGYVZXOWATH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 453.52, ALogP 2.87, HBA 7, HBD 2, PSA 113.52, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: SSOSLWIJKQSITE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3cccc(OCCN)c3)n2)c1
InChIKey: ZKFXUGYLQAMRAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 363.42, ALogP 3.18, HBA 6, HBD 3, PSA 102.16, QED 0.6
Compound (SMILES): COc1ccc(Nc2cncc(-c3cccc(NC(C)=O)c3)n2)cc1
InChIKey: OGQIXTVTCCTJOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 334.38, ALogP 3.85, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): Cc1ccc([C@@H]2CCCC[C@@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: DBRILGNGHLWVTH-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 403.57, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=C(CCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: XUNDGPOBBOBIHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE from bovine erythrocytes
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 523.51, ALogP 7.23, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2n1
InChIKey: AWOOMIRCBITDFK-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 390.39, ALogP 4.44, HBA 5, HBD 1, PSA 74.21, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3cc(F)ccc3s2)cc1OC
InChIKey: ZRLSVQBGBBYEAZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41738
Assay: Displacement of [3H]tetrachlorodibenzo-p-dioxin from aryl hydrocarbon receptor in CRL:WI rat liver cytosol
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 289.33, ALogP 4.12, HBA 4, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): COc1cc(Nc2cncc(-c3cccc(NC(C)=O)c3)n2)cc(OC)c1
InChIKey: MTTHTAYIMMMAOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.41, ALogP 3.86, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1
InChIKey: PEBWTLIJBCZFOA-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 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 310.36, ALogP 4.24, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): O=C(CCC(=O)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: MFSZOBJUKVEFJA-JNDXSTKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 703.03, ALogP 8.76, HBA 4, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
InChIKey: NAUZBQMEOYSERD-CJBNBKLGSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against tyrosinase
Measurement: IC50 = 48920 nM (pChEMBL 4.309999942779541)
Descriptors: MW 887.07, ALogP -0.17, HBA 17, HBD 10, PSA 266.91, QED 0.14
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N(C)C)[C@@H](O)[C@H]1O
InChIKey: RQQKIJUHPZYHFW-FLNNQWSLSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.84, ALogP -0.05, HBA 9, HBD 3, PSA 116.4, QED 0.64
Compound (SMILES): O=C(CCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: ULGJWNIHLSLQPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE from bovine erythrocytes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.54, ALogP 7.62, HBA 3, HBD 3, PSA 69.81, QED 0.17
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCNc3c4c(nc5ccccc35)CCCC4)c2c1
InChIKey: BGQKPFJETYONAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE from bovine erythrocytes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.64, ALogP 5.93, HBA 4, HBD 3, PSA 79.04, QED 0.23
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2Cl)nc2c(N)nc(F)nc21
InChIKey: NANFVDQWIFFKGJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 403.85, ALogP 3.22, HBA 7, HBD 1, PSA 88.08, QED 0.37
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIKey: SUPVGFZUWFMATN-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant human Trap-1 after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 512.38, ALogP 3.28, HBA 9, HBD 2, PSA 100.11, QED 0.37
Compound (SMILES): N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: VYBPWFTWAKMZPZ-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 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 364.33, ALogP 4.95, HBA 4, HBD 0, PSA 53.98, QED 0.51
Compound (SMILES): N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)c1F
InChIKey: GXKGSEUULCEOTM-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 382.32, ALogP 5.09, HBA 4, HBD 0, PSA 53.98, QED 0.45
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: OSCYWEXJFANEJM-QRIDJOKKSA-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 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 384.85, ALogP 0.14, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)OCO4)n2)c1
InChIKey: VCQYSCPNENRBFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 3.57, HBA 6, HBD 2, PSA 85.37, QED 0.75
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: XXRKXVKJMSIZSM-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: NVETZYIXXYETLA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 382.32, ALogP 5.09, HBA 4, HBD 0, PSA 53.98, QED 0.45
Compound (SMILES): CCCCCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: PDMSMXBVRXSPDS-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 298.49, ALogP 5.77, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIKey: MWGWLDJLENCVRQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: EC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 465.38, ALogP 3.44, HBA 9, HBD 2, PSA 100.11, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3cccc(-c4cnco4)c3)n2)c1
InChIKey: NJENIOUMKVKNRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.4, ALogP 4.5, HBA 6, HBD 2, PSA 92.94, QED 0.54
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1OC
InChIKey: JMSHSEQKUVZWNO-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 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CCCCC1(CC(=O)O)OCCc2c1sc1c(Cl)ccc(Cl)c21
InChIKey: GKDYSNBFODVCMO-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.3, ALogP 5.64, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): O=C(CCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NECZJXMKLZJLMV-NFPFDFKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 787.19, ALogP 11.1, HBA 4, HBD 2, PSA 64.68, QED 0.18
Compound (SMILES): O=C(/C=C/C(=O)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: KMSZGLIUADZKCJ-WHUDDJIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 701.01, ALogP 8.54, HBA 4, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NCC2CC2)[C@@H](O)[C@H]1O
InChIKey: UAUZBZZLEWYDFT-AEISUSGSSA-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 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.88, ALogP 0.38, HBA 9, HBD 4, PSA 125.19, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2CCCC[C@@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: YCQGSXHCEZEBGW-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 419.57, ALogP 4.15, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2c[nH]c3nc(C#N)ccc23)ccc1O
InChIKey: TWOZKVSBPIYOGM-UWVJOHFNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.42, ALogP 4.31, HBA 5, HBD 3, PSA 111.03, QED 0.44
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1)CC2
InChIKey: QMECPMOWMNRLSL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 321.42, ALogP 2.62, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccc(Nc2cncc(-c3cccc(NC(C)=O)c3)n2)cc1OC
InChIKey: VVMYJVKNHBSETM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 364.41, ALogP 3.86, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NCCC(C)C)[C@@H](O)[C@H]1O
InChIKey: NEZROWUWNJMYCW-BQVMBELUSA-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 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 414.92, ALogP 1.02, HBA 9, HBD 4, PSA 125.19, QED 0.52
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1O
InChIKey: XPFJLRZCWQHGEF-AEISUSGSSA-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 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.88, ALogP -0.28, HBA 10, HBD 3, PSA 125.63, QED 0.58
Compound (SMILES): COc1ccc(Nc2cncc(-c3cccc(NC(C)=O)c3)n2)c(OC)c1
InChIKey: MVRQJAIGNAEYLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 364.41, ALogP 3.86, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: IJTBMFYXAKZFBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 338.8, ALogP 4.5, HBA 4, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@@H](O)[C@H]1O
InChIKey: MZRGPPAKWLVAEG-RQXXJAGISA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 503.03, ALogP 2.34, HBA 9, HBD 3, PSA 116.4, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4c(nc5ccccc35)CCCC4)c2c1
InChIKey: NNXPYYPDXHQYMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE from bovine erythrocytes
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 498.67, ALogP 6.32, HBA 4, HBD 3, PSA 79.04, QED 0.2
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2Cl)OCO3)nc2c(N)nc(F)nc21
InChIKey: BZOAIOKTNVREBR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line
Measurement: EC50 = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 387.8, ALogP 2.93, HBA 7, HBD 1, PSA 88.08, QED 0.41
Compound (SMILES): CC(C)(Cc1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: UPRJPIRTNDDJLV-UHFFFAOYSA-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 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 363.51, ALogP 3.44, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C1NCN(c2ccc(Cl)cc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: KABKYYFLUWTYIC-GOTSBHOMSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 423.99, ALogP 4.79, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): N#Cc1ccccc1-c1cc(F)cc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: BKFSRIWWQZTOIW-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.32, ALogP 5.09, HBA 4, HBD 0, PSA 53.98, QED 0.45
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2I)nc2c(N)nc(F)nc21
InChIKey: DLZALBVCWWQWAJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 495.3, ALogP 3.17, HBA 7, HBD 1, PSA 88.08, QED 0.23
Compound (SMILES): CCCCCCCCC(C)C1(C)SC(O)=C(C)C1=O
InChIKey: CVCOQIQHGMKCAQ-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 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 284.46, ALogP 5.24, HBA 3, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CCc1c2s[nH]c(=O)c2c(=O)n2ccc(N3CCC(N(C)C)C3)cc12
InChIKey: KKUKXCAEBJCOGI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of DNA gyrase supercoiling in Escherichia coli ATCC 25922
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 358.47, ALogP 1.91, HBA 6, HBD 1, PSA 60.82, QED 0.78
Compound (SMILES): CCc1c2s[nH]c(=O)c2c(=O)n2ccc(N3CCNCC3)cc12
InChIKey: MLKIIIBNUUTPGV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of DNA gyrase supercoiling in Escherichia coli ATCC 25922
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.41, ALogP 1.17, HBA 6, HBD 2, PSA 69.61, QED 0.74
Compound (SMILES): O=C(O)C(O)c1ccccc1.Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3
InChIKey: CBWUCCIELNNDND-DHMLMYTPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 311.47, ALogP 4.25, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(O)C(O)c1ccccc1.Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CC1)CC3
InChIKey: NGOYTASSZZSEAY-MFASIEQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 297.44, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: VAFOYDSKVKJZEN-OXGMEHGPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 763.03, ALogP 7.98, HBA 8, HBD 1, PSA 88.54, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccccc1
InChIKey: KQRGFLVMMWWNDC-JEDFLWLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 571.8, ALogP 8.18, HBA 5, HBD 0, PSA 55.84, QED 0.14
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCCOc3ccccc3)n2)c1
InChIKey: UHEGFFPCYMLGKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 348.41, ALogP 3.59, HBA 5, HBD 2, PSA 76.14, QED 0.64
Compound (SMILES): O=C(O)c1ccc(OCCc2c(-c3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: KDQLOOWPDFTGOK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 558.08, ALogP 8.92, HBA 3, HBD 1, PSA 51.46, QED 0.19
Compound (SMILES): Cc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: BTDGPVPWROAYFN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.03, ALogP 8.11, HBA 2, HBD 1, PSA 42.23, QED 0.24
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1cccc(Cl)c1)CC2
InChIKey: BBZODMYGPMHQCJ-GOTSBHOMSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.99, ALogP 4.79, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccc(Cl)c(Cl)c1)CC2
InChIKey: ACWCTXXNGOIDBY-REWPJTCUSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.43, ALogP 5.45, HBA 3, HBD 1, PSA 35.58, QED 0.66