lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(CNCCCO)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: GJHCVLAYGIXMFL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.36, ALogP 1.37, HBA 5, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): Cl.NCCCCNCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: XVLBPTVEVXBYTI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.41, ALogP 1.73, HBA 5, HBD 3, PSA 101.29, QED 0.56
Compound (SMILES): Cl.NCCCNCCCCNCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: LCQGEBRNNDUSNG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 32960 nM (pChEMBL 4.480000019073486)
Descriptors: MW 408.5, ALogP 1.71, HBA 6, HBD 4, PSA 113.32, QED 0.36
Compound (SMILES): Cl.NCCCNCCCCNCCCNCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: UIXNKAMAVCFKCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.6, ALogP 1.69, HBA 7, HBD 5, PSA 125.35, QED 0.22
Compound (SMILES): [O-][S+](CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: FIIJQHSUFMYWQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.92, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): C[N+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIKey: JRRNZNSGDSFFIR-FSRHSHDFSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): C[N+]1(C)CCC[C@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIKey: JRRNZNSGDSFFIR-FYZYNONXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](O)(=S)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LINQALDDRNLFQP-UDISVJFJSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 521.28, ALogP -1.4, HBA 13, HBD 7, PSA 252.83, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](O)(=S)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LINQALDDRNLFQP-KAUSDDJZSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 521.28, ALogP -1.4, HBA 13, HBD 7, PSA 252.83, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](O)(=S)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JBXXUOXTTXECHF-FGPCVGTKSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 590.17, ALogP -0.27, HBA 13, HBD 7, PSA 252.83, QED 0.15
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](O)(=S)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JBXXUOXTTXECHF-LDJOHHLFSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 590.17, ALogP -0.27, HBA 13, HBD 7, PSA 252.83, QED 0.15
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O
InChIKey: CJFOFYSODKGYDA-IOSLPCCCSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.28, ALogP -1.4, HBA 13, HBD 7, PSA 252.83, QED 0.2
Compound (SMILES): CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: BXYDVWIAGDJBEC-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 360.42, ALogP 2.29, HBA 5, HBD 1, PSA 66.71, QED 0.57
Compound (SMILES): O=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: QTAFSEJFKCZGEE-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 386.46, ALogP 2.83, HBA 5, HBD 1, PSA 66.71, QED 0.55
Compound (SMILES): Cc1nc(C(F)(F)F)c(-c2nc[nH]n2)s1
InChIKey: WGGLFBHKWDZGCX-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Binding affinity to NHS-PEG4-Biotin-labeled human COMT after 1 hr by surface plasmon resonance assay
Measurement: Kd = 251188.64 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 234.21, ALogP 2.26, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): Cc1nn(C)cc1-c1cc[nH]n1
InChIKey: LNJKDWJFZASOPC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Binding affinity to NHS-PEG4-Biotin-labeled human COMT after 1 hr by surface plasmon resonance assay
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 162.2, ALogP 1.12, HBA 3, HBD 1, PSA 46.5, QED 0.68
Compound (SMILES): Cn1nccc1-c1cc[nH]n1
InChIKey: SMCLTXSMCNJKEU-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Binding affinity to NHS-PEG4-Biotin-labeled human COMT after 1 hr by surface plasmon resonance assay
Measurement: Kd = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 148.17, ALogP 0.81, HBA 3, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): Cc1nc(C)c(-c2cc[nH]n2)s1
InChIKey: XZLKZEOPTRHRHG-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 179.25, ALogP 2.15, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1
InChIKey: UVXUYONHJCGLGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic acetylcholine receptor M4 expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 436.58, ALogP 2.06, HBA 6, HBD 0, PSA 83.05, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(C)(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1
InChIKey: CPSGCDLKARETBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic acetylcholine receptor M4 expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.61, ALogP 2.45, HBA 6, HBD 0, PSA 83.05, QED 0.7
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H]6CCCN6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RQMGPIZRCLARIR-YCUVPHTGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 581.84, ALogP 6.8, HBA 6, HBD 1, PSA 81.7, QED 0.37
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)Cc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZNEHQDREEGGBJP-SJYWEGTMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 631.9, ALogP 7.62, HBA 6, HBD 1, PSA 95.69, QED 0.34
Compound (SMILES): O=C1CC[C@@]23Cc4ccc(O)cc4[C@@]2(CCN(CC2CC2)C3)C1
InChIKey: URRUFILTYRZJKZ-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa-opioid receptor (unknown origin)
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 311.43, ALogP 3.04, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIKey: PXIODNLTTYWACV-KAYWLYCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa-opioid receptor (unknown origin)
Measurement: Ki = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 396.53, ALogP 4.64, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4(O)CC4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIKey: KEMHLKRQXZCNPA-XNMGPUDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa-opioid receptor (unknown origin)
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIKey: NKULORCVXYNKSU-LOYHVIPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa-opioid receptor (unknown origin)
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 432.57, ALogP 5.43, HBA 3, HBD 1, PSA 36.36, QED 0.46
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@]2(Cc2ccc(O)cc23)C1
InChIKey: NJSFZRCPGDKHSE-DNQXCXABSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa-opioid receptor (unknown origin)
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 356.47, ALogP 3.86, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): Fc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CCNC1
InChIKey: AYKQXOKTTGHBAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as testosterone conversion to 6-hydroxy testosterone preincubated for 10 mins followed by NADPH addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.84, ALogP 4.55, HBA 3, HBD 1, PSA 26.19, QED 0.68
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: GFFXCPIMXLSUGF-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q76JV1
Assay: Agonist activity at cynomolgus monkey GPR40 in presence of 0.01% human serum albumin relative to AMG 837
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 460.96, ALogP 6.23, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2ccon2)cc1
InChIKey: BMLGZNVPWRUVNM-IBGZPJMESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.49, ALogP 6.31, HBA 6, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1ccc2c(N)ncnn12
InChIKey: WUUJHWINXIGDEU-MWGHHZFTSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Inhibition of human DNA polymerase gamma
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.22, ALogP -0.79, HBA 13, HBD 7, PSA 265.72, QED 0.21
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: KCYOCCOLGUUYQZ-LEWJYISDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]SS14 from human SST1 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 365.45, ALogP 4.14, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): COc1cc(C(=O)O)ccc1OCCCCOc1ccc(C(=O)CC(C)C)c(O)c1C
InChIKey: XJICBRVIAXTUNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in HEK293 cells assessed as thallium flux incubated for 2.5 mins prior to thallium buffer addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 430.5, ALogP 4.87, HBA 6, HBD 2, PSA 102.29, QED 0.37
Compound (SMILES): CCCC(=O)c1ccc(OCCCCOc2c(OC)cccc2C(=O)O)c(C)c1O
InChIKey: JUJXMFHCVVWQIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGlu1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.47, ALogP 4.63, HBA 6, HBD 2, PSA 102.29, QED 0.38
Compound (SMILES): COc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: AOYJKNKRKBOUAP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor at 10 uM by radioligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 5.26, HBA 6, HBD 2, PSA 102.29, QED 0.36
Compound (SMILES): COc1cc(C(=O)O)ccc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: UJDHAHLKIGUYNG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Positive allosteric modulation of rat mGlu6 receptor expressed in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 5.26, HBA 6, HBD 2, PSA 102.29, QED 0.36
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](O)[C@]2(C)O
InChIKey: RTKDBIDPGKCZJS-KZULUSFZSA-N
Target: EZH2/SUZ12/EED complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED protein complex (unknown origin) using histone H3 peptide/S-adenosylmethionine as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.32, ALogP 2.15, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: EZH2/SUZ12/EED complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED protein complex (unknown origin) using histone H3 peptide/S-adenosylmethionine as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C
InChIKey: HHMPSPSPFJQPAI-MKPDMIMOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 642.73, ALogP 4.73, HBA 9, HBD 3, PSA 130.84, QED 0.24
Compound (SMILES): CC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: NJUONLYAPKDMEZ-JTKSQVOZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 484.6, ALogP 6.92, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: NJUONLYAPKDMEZ-YPAWHYETSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.6, ALogP 6.92, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1
InChIKey: ITEHKXYSOFECGJ-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 556.56, ALogP 7.69, HBA 3, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2O1
InChIKey: AQCJSILNHNZZTF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.55, ALogP 5.45, HBA 5, HBD 2, PSA 100.99, QED 0.47
Compound (SMILES): CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: PUQLADUSPHHAJY-CQOQZXRMSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of prostanoid IP receptor (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.65, ALogP 7.48, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)cc1
InChIKey: MODVORZURPOLGV-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to Trx-His-tagged HIV integrase
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 519.04, ALogP 7.9, HBA 5, HBD 1, PSA 85.45, QED 0.28
Compound (SMILES): Clc1ccc(Sc2c[nH]nc2-c2ccc3c(c2)OCCO3)cc1
InChIKey: ZYGYGZWDRYFARC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG
Measurement: Ki = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 344.82, ALogP 4.65, HBA 4, HBD 1, PSA 47.14, QED 0.75
Compound (SMILES): Clc1ccc(Sc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)cc1
InChIKey: IKQQULCSHLUYPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.92, ALogP 6.12, HBA 5, HBD 0, PSA 36.28, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cc1
InChIKey: NYBOJRFENCLMIM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.97, ALogP 5.89, HBA 5, HBD 0, PSA 51.96, QED 0.37
Compound (SMILES): Clc1ccc(Sc2cn(-c3cccnc3)nc2-c2ccc(-c3ncon3)cc2)cc1
InChIKey: DMWASDIKEOIMDD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG
Measurement: Ki = 5214 nM (pChEMBL 5.28000020980835)
Descriptors: MW 431.91, ALogP 5.79, HBA 7, HBD 0, PSA 69.63, QED 0.35
Compound (SMILES): CC(C)(O)c1cnc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cn1
InChIKey: SITUIEYOPZHJJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 440.93, ALogP 5.5, HBA 6, HBD 1, PSA 63.83, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)oc2Sc2ccc(Cl)cc2)cc1
InChIKey: IYHPYFQXHPCAJW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG
Measurement: Ki = 28540 nM (pChEMBL 4.539999961853027)
Descriptors: MW 441.96, ALogP 6.22, HBA 5, HBD 0, PSA 60.17, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIKey: MKBBGPWJTNSQAC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.94, ALogP 5.75, HBA 6, HBD 0, PSA 73.06, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2ccccc2c1=O)B(O)O
InChIKey: BHKPXJXKNJTTJH-AWEZNQCLSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreatic alpha-chymotrypsin using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 316.17
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2ccc(Br)cc2c1=O)B(O)O
InChIKey: NMDMIYLRVMRXMM-AWEZNQCLSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreatic alpha-chymotrypsin using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.06
Compound (SMILES): CC(C)C[C@H](NC(=O)CCn1ccc2ccc(Br)cc2c1=O)B(O)O
InChIKey: WREIZYPEAUQVDU-HNNXBMFYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreatic alpha-chymotrypsin using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 409.09
Compound (SMILES): CC(C)CCNC(=O)Cn1ccc2ccc(Br)cc2c1=O
InChIKey: YQYSOQQQHUHRHC-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 351.24, ALogP 2.93, HBA 3, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCC(N7CCCC7)CC6)cc5)c4)CC3)cn12
InChIKey: MPZREFQMQSSBPR-HJWAMQHWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 729.9, ALogP 7.17, HBA 8, HBD 2, PSA 104.1, QED 0.16
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)N[C@H]4CC[C@@H](NC(=O)c5cc6ccccn6n5)CC4)c3)cc2)C[C@H](C)N1
InChIKey: IWFKTDGQARWPEC-MAYPULDCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 675.81, ALogP 5.98, HBA 8, HBD 3, PSA 112.89, QED 0.18
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@@H](C)N[C@@H](C)C6)cc5)c4)CC3)cn12
InChIKey: QRGFWLQABJUBCF-FLSDQSJTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 689.84, ALogP 6.29, HBA 8, HBD 3, PSA 112.89, QED 0.17
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5C[C@@H](C)N[C@@H](C)C5)cc4)c3)CC2)nn1C
InChIKey: BOLHCUZVJPHIDF-FLSDQSJTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 681.86, ALogP 5.81, HBA 8, HBD 3, PSA 113.41, QED 0.18
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCN5CCC(N6CCCC6)CC5)cc4)c3)CC2)nn1C
InChIKey: UCFLPCZZROQSNW-AQOUDTPCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 707.89, ALogP 6.3, HBA 8, HBD 2, PSA 104.62, QED 0.19
Compound (SMILES): Cc1csc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)n1
InChIKey: BIEGUOUGXUGXQL-IDXOVHGGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A1A using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 755.96, ALogP 5.93, HBA 10, HBD 3, PSA 120.95, QED 0.17
Compound (SMILES): Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)c1
InChIKey: JHTLYFBBYQROBV-DZHYTCOUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A1A using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 764.94, ALogP 6.18, HBA 9, HBD 4, PSA 128.29, QED 0.14
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC
InChIKey: UZMXCMBPCJXJOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 cell membrane after 30 seconds
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 526.68, ALogP 4.01, HBA 8, HBD 1, PSA 120.23, QED 0.38
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: GYHZPLAYSPRYBA-CLOPGDOJSA-E
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to human recombinant Shh by surface plasmon resonance assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1706.49
Compound (SMILES): NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ICOBNEXLFYOZOC-SVSDVRNOSA-E
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to human recombinant FGF1 by surface plasmon resonance assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1595.39
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IEPXYQHHKOIABT-KCMCRQLSSA-E
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to human recombinant CXCL12 by surface plasmon resonance assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1664.45
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(F)cc3)ccc21
InChIKey: OJOVCIYZZGJNJH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 270.3, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(Cl)cc3)ccc21
InChIKey: HEIYQEPVCOFWEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 286.76, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.83
Compound (SMILES): O=C1CCCc2cc(OCc3cccc(I)c3)ccc21
InChIKey: KIBIRZJNUQTZDW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of recombinant human MAO-B using kynuramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.21, ALogP 4.39, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(I)cc3)ccc21
InChIKey: NGGGCCBWQXZVJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 378.21, ALogP 4.39, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): N#Cc1cccc(COc2ccc3c(c2)CCCC3=O)c1
InChIKey: QNDNWBBHMYWEIC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of recombinant human MAO-A using kynuramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 277.32, ALogP 3.66, HBA 3, HBD 0, PSA 50.09, QED 0.86
Compound (SMILES): O=C1CCCc2cc(O)ccc21
InChIKey: FNSQPQKPPGALFA-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 1677000 nM (pChEMBL 2.7699999809265137)
Descriptors: MW 162.19, ALogP 1.91, HBA 2, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)s2)c1
InChIKey: URSOBHRUTRGXRS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 366.48, ALogP 5.63, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.Cl
InChIKey: GRGMVSNJGMXWAY-YNMZEGNTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) co-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 680.65, ALogP 5.55, HBA 7, HBD 0, PSA 84.44, QED 0.22
Compound (SMILES): C=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.Cl
InChIKey: UJONHAQOJCHCJU-BRMBYNPVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) co-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 720.71, ALogP 6.49, HBA 7, HBD 0, PSA 84.44, QED 0.13
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CC(O)CO)CC1.Cl
InChIKey: QLKVYUYEIZLSOY-QAJMXTGNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) co-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 754.73, ALogP 4.66, HBA 9, HBD 2, PSA 124.9, QED 0.2
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1.Cl
InChIKey: GAWXPLJRMGISPF-AAYBCKPTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) co-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 724.7, ALogP 5.3, HBA 8, HBD 1, PSA 104.67, QED 0.21
Compound (SMILES): O=C(CCCCCCS)Nc1nc(-c2cccc(F)c2)cs1
InChIKey: TVXVOHRQICAMJZ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by HDAC-Glo assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 338.47, ALogP 4.77, HBA 4, HBD 2, PSA 41.99, QED 0.54
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CCCCCCS)n2)cc1F
InChIKey: SFUUBNUWRJHSLA-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by HDAC-Glo assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.5, ALogP 5.08, HBA 4, HBD 2, PSA 41.99, QED 0.51
Compound (SMILES): O=C(CCCCCCS)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: NLBKEJAOECVNFC-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by HDAC-Glo assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.47, ALogP 4.77, HBA 4, HBD 2, PSA 41.99, QED 0.54
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFR-beta (unknown origin) using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cn1c(=O)c2ccc(-c3cncnc3)cc2n2nc(-c3ccccc3)cc12
InChIKey: KDSQZTJITSCKHI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 244.91 nM (pChEMBL 6.610000133514404)
Descriptors: MW 353.39, ALogP 3.31, HBA 6, HBD 0, PSA 65.08, QED 0.49
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: PSRAEAIXEQKJTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.38
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(N3CCOCC3)cc(O)c12
InChIKey: QRVYTBLYTRAQEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 371.35, ALogP 2.12, HBA 8, HBD 4, PSA 123.6, QED 0.51
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(F)cc3)c(O)c(O)c12
InChIKey: GIEHRRNREQYIIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.36, ALogP 4.59, HBA 5, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccccn12
InChIKey: UXGKLQMLYTUINP-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 421.84, ALogP -0.29, HBA 9, HBD 4, PSA 129.45, QED 0.46
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(Cl)cn12
InChIKey: CPTWBQKTJSQALL-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 61159 nM (pChEMBL 4.210000038146973)
Descriptors: MW 456.28, ALogP 0.37, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(Br)cn12
InChIKey: SNQOCZMSMUYEIH-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 500.73, ALogP 0.48, HBA 9, HBD 4, PSA 129.45, QED 0.41
Compound (SMILES): Cc1ccc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2c1
InChIKey: ZVCWTCOSNLVQCJ-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 67442 nM (pChEMBL 4.170000076293945)
Descriptors: MW 435.86, ALogP 0.02, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(F)cn12
InChIKey: WZXRBMRWUOIXDN-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 439.83, ALogP -0.15, HBA 9, HBD 4, PSA 129.45, QED 0.44
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(C(F)(F)F)cn12
InChIKey: TXXJMDCSAIEKEQ-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 489.83, ALogP 0.73, HBA 9, HBD 4, PSA 129.45, QED 0.43
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2cc(C(F)(F)F)ccn12
InChIKey: CGKIUHNOJOLUBR-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 489.83, ALogP 0.73, HBA 9, HBD 4, PSA 129.45, QED 0.43
Compound (SMILES): Cc1cc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2cc1Cl
InChIKey: LIKSGJKEDNKMAF-FTWQHDNSSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 470.31, ALogP 0.67, HBA 9, HBD 4, PSA 129.45, QED 0.44
Compound (SMILES): CCN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIKey: OKQVIDODFGYTAX-IFPLKCGESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 490.94, ALogP 1.23, HBA 7, HBD 4, PSA 130.77, QED 0.45
Compound (SMILES): CCOC(=O)CNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5nc6ccccc6nc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: JYHUASBFLUERAB-WSDFUILTSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Binding affinity to TPH-1 (unknown origin) by SPR analysis
Measurement: Kd = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 625.9, ALogP 7.98, HBA 5, HBD 1, PSA 81.18, QED 0.28
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding affinity to PDGFR-beta (unknown origin)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccccc4)c3c(=O)n12
InChIKey: KCERDJVEAQJEHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane-associated carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 542.6, ALogP 3.67, HBA 10, HBD 1, PSA 142.31, QED 0.33
Compound (SMILES): CC(C)(C)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O
InChIKey: HQLORQSFRBMAJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.35, ALogP 4.05, HBA 5, HBD 2, PSA 79.9, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(N3CCOCC3)cc(O)c12
InChIKey: JXEJTHPNNOJYJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.35, ALogP 2.41, HBA 7, HBD 3, PSA 103.37, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: FWOOGPCZLWYLMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.36, ALogP 4.59, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): CC(C)(C)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: WTNDOSZGNAWZFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.35, ALogP 4.05, HBA 5, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(N3CCOCC3)cc(O)c12
InChIKey: LZGFSHUZJKAICY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.35, ALogP 2.71, HBA 6, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: LHIIZENBGYHAND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.36, ALogP 4.88, HBA 4, HBD 1, PSA 59.67, QED 0.56
Compound (SMILES): CC(C)(C)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: KQCRAXNJLPZBBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.35, ALogP 4.34, HBA 4, HBD 1, PSA 59.67, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(N3CCOCC3)cc(O)c12
InChIKey: QLCYMYHLQRGYAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.35, ALogP 3, HBA 5, HBD 1, PSA 62.91, QED 0.79