lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)C1=NC=NC1)c1ccc(C(C)(C)C)cc1
InChIKey: QCTVBOWKIJXOCX-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 433.56, ALogP 3.85, HBA 5, HBD 1, PSA 87.02, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ncco1)c1ccc(C(C)(C)C)cc1
InChIKey: DHFSVLXJSGMOHT-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 434.54, ALogP 4.67, HBA 5, HBD 1, PSA 88.33, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccc(Cl)o1)c1ccc(C(C)(C)C)cc1
InChIKey: XEIYKIDAVWIOEI-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 468, ALogP 5.93, HBA 4, HBD 1, PSA 75.44, QED 0.5
Compound (SMILES): Cn1cnc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC(C)(C)C)c2cccnc2)c1
InChIKey: APPUOGWEGCGBON-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 447.58, ALogP 4.42, HBA 5, HBD 1, PSA 80.12, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccnnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: TZXGZESALXRMTD-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 4.67, HBA 5, HBD 1, PSA 88.33, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)C(c1cnccn1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: WLZURSBQLFFPCE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 434.54, ALogP 4.67, HBA 5, HBD 1, PSA 88.33, QED 0.63
Compound (SMILES): Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)cn1
InChIKey: RUIWMZIUTNWOQX-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 447.58, ALogP 5.58, HBA 4, HBD 1, PSA 75.44, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: PUZODRXERPKEFT-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 433.55, ALogP 5.27, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: DOMGCPLUUDIPFX-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 433.55, ALogP 5.27, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)C(c1cc[nH]n1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: HCOSWFSNEAPRBE-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 422.53, ALogP 4.6, HBA 4, HBD 2, PSA 91.23, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)C(c1c[nH]cn1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: MESBDSHAAOLHLD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.53, ALogP 4.6, HBA 4, HBD 2, PSA 91.23, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: JXGIYKRRPGCLFV-JOCHJYFZSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.55, ALogP 5.27, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-c3cccc(OC)c3)n2)c1
InChIKey: WMZQATIJDWATFY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]4-(2-[7-Amino-2-(2-furyl) [1,2,4]triazolo[2,3-alpha] [1,3,5]triazin-5-ylamino]ethyl)phenol from human adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 349.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: HRYWREMKZDRYFJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 457.33, ALogP 5.57, HBA 5, HBD 1, PSA 73.34, QED 0.51
Compound (SMILES): CCOc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(OCC)cc3)n2)cc1
InChIKey: FFDAMMNLPCELKZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.44, ALogP 4.57, HBA 5, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): COc1ccc(/C=C/c2cc(NC(C)=O)nc(/C=C/c3ccc(OC)cc3)n2)cc1
InChIKey: VFWDDJPVIMPELI-LHQAKCHOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.47, ALogP 4.79, HBA 5, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-c3cccc(OC)c3OC)n2)c1OC
InChIKey: KEKAMKGLDCNNBK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 409.44, ALogP 3.8, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): COc1ccc(OC)c(-c2cc(NC(C)=O)nc(-c3cc(OC)ccc3OC)n2)c1
InChIKey: ZKUMHHBMXWILBS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 409.44, ALogP 3.8, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): Brc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: FKDQCZXKHAHMAN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 583.31, ALogP 7.42, HBA 6, HBD 0, PSA 46.95, QED 0.25
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: WPGRSZLFNFYSPR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 after 45 mins by fluorogenic assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 941.05, ALogP 4.89, HBA 12, HBD 4, PSA 216.1, QED 0.09
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: XLNFBXKUCFOQRQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 after 45 mins by fluorogenic assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 955.08, ALogP 5.28, HBA 12, HBD 4, PSA 216.1, QED 0.08
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: DRCOOMXUPYOBBW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 after 45 mins by fluorogenic assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 983.14, ALogP 6.06, HBA 12, HBD 4, PSA 216.1, QED 0.06
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: BZTZPJQXNWROKR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 after 45 mins by fluorogenic assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1011.19
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: BUELAJMDFCPTAV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 after 45 mins by fluorogenic assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1039.24
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: FHCIUVTYGHWJQR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 after 45 mins by fluorogenic assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1123.41
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccc(C(=O)N4CCCN(C5(c6ccc(Oc7ccccc7)cc6)C(=O)NC(=O)NC5=O)CC4)cc3)CC2)C(=O)N1
InChIKey: UKASSNVNXOWYDK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 after 45 mins by fluorogenic assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 918.96, ALogP 4.09, HBA 12, HBD 4, PSA 216.1, QED 0.15
Compound (SMILES): CCCC(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: VEDBWSBFHMUYOA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.52, ALogP 2.37, HBA 6, HBD 2, PSA 108.05, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCC(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: VPYJEILNNUZOBL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 604.79, ALogP 6.28, HBA 6, HBD 2, PSA 108.05, QED 0.17
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: PHKLGXHLOXCURO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 after 45 mins by fluorogenic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 870.92, ALogP 2.94, HBA 12, HBD 4, PSA 216.1, QED 0.16
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: XATUMTIXUAJCSA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 after 45 mins by fluorogenic assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 884.95, ALogP 3.33, HBA 12, HBD 4, PSA 216.1, QED 0.15
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: HTUSESRFPXTJLY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 after 45 mins by fluorogenic assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 898.97, ALogP 3.72, HBA 12, HBD 4, PSA 216.1, QED 0.11
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: LYRSIRCJLISGFP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 after 45 mins by fluorogenic assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 913, ALogP 4.11, HBA 12, HBD 4, PSA 216.1, QED 0.1
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: WDDBBBHPBMFFCX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 after 45 mins by fluorogenic assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 927.03, ALogP 4.5, HBA 12, HBD 4, PSA 216.1, QED 0.1
Compound (SMILES): O=C(CCCCCONC(=O)Nc1cnc2ccccc2c1)NO
InChIKey: WIIHTSGYTBNRBX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.36, ALogP 2.35, HBA 5, HBD 4, PSA 112.58, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit V650G mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit V650G mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit V650G mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): COc1c(Cl)cc(Cl)cc1/C=N/NC(=O)c1ccncc1
InChIKey: XNQMQRZNBMKIIL-QGMBQPNBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.17, ALogP 3.16, HBA 4, HBD 1, PSA 63.58, QED 0.69
Compound (SMILES): COc1cc(Br)cc(/C=N/NC(=O)c2ccccn2)c1O
InChIKey: ZMECOPHBTSLPQS-CAOOACKPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 350.17, ALogP 2.32, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cnccn1
InChIKey: XIEXXBJDAMXSQU-UBKPWBPPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.13, ALogP 2.55, HBA 4, HBD 1, PSA 67.24, QED 0.7
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2n[nH]c3c2CCC3)c1
InChIKey: XVTSRGFWSCGPBB-RQZCQDPDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.35, ALogP 1.68, HBA 5, HBD 2, PSA 88.6, QED 0.65
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)c2n[nH]c3c2CCC3)c1O
InChIKey: IGRPXAZQJGUXPW-RQZCQDPDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.35, ALogP 1.77, HBA 5, HBD 3, PSA 99.6, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)C1=NNC2CCCCC12
InChIKey: OCNRTFYLYOPTGR-CAOOACKPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 365.23, ALogP 2.12, HBA 5, HBD 3, PSA 86.08, QED 0.57
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1n[nH]c2c1CCC2
InChIKey: DXALFAYOYMDQMC-VXLYETTFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 2.52, HBA 4, HBD 3, PSA 90.37, QED 0.51
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2sc3ccccc3c2O)c1
InChIKey: ZVEAJCIFHXSQLC-GIJQJNRQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.38, ALogP 3.09, HBA 6, HBD 3, PSA 91.15, QED 0.5
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: LEVUGJCIFKFWLI-ZMOGYAJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 536.16, ALogP 4.38, HBA 4, HBD 2, PSA 78.76, QED 0.28
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cc(Br)ccc1O
InChIKey: GQMXPWCMZUYMRP-FBCYGCLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.07, ALogP 3.99, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): Cc1occc1C(=O)NN/C=C1/C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
InChIKey: BMHRBAYCUDJCDU-SFQUDFHCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 421.84, ALogP 3.7, HBA 5, HBD 2, PSA 91.65, QED 0.38
Compound (SMILES): COCCN1C(=O)/C(=C\NNC(=O)c2cc(Cl)ccc2O)C(=O)NC1=S
InChIKey: NHZOSAMEQCKTAP-YFHOEESVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.83, ALogP 0.05, HBA 7, HBD 4, PSA 120, QED 0.23
Compound (SMILES): Cc1nnc(NN)c2c1[nH]c1ccccc12
InChIKey: DEKPGHJYVZOHKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 1.71, HBA 4, HBD 3, PSA 79.62, QED 0.42
Compound (SMILES): Cc1sc2ncnc(N/N=C/c3c(O)ccc4ccccc34)c2c1C
InChIKey: ZHLIBGVCPIYWGR-LSFURLLWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 348.43, ALogP 4.61, HBA 6, HBD 2, PSA 70.4, QED 0.42
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1cccc2cccnc12
InChIKey: YODBRDORVMQDHR-VXLYETTFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.2, ALogP 4.15, HBA 4, HBD 2, PSA 57.51, QED 0.56
Compound (SMILES): C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1cc(O)ccc1O
InChIKey: KRYPLSSHPYCPNV-FYJGNVAPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.45, ALogP 3.64, HBA 8, HBD 4, PSA 154.16, QED 0.19
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccccc2Br)c([N+](=O)[O-])c1
InChIKey: XCXBZMQZXKZSPX-OEAKJJBVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.38, ALogP 5, HBA 7, HBD 2, PSA 122.93, QED 0.25
Compound (SMILES): COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])ccc1O
InChIKey: LZJWACDYXIPMKB-WSDLNYQXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.46, ALogP 3.25, HBA 9, HBD 4, PSA 180.46, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/c3cccnc3)=C2N2CCOCC2)cc1
InChIKey: IFUPFELSZJZFLF-WAONNJHDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.6, ALogP 4.8, HBA 6, HBD 0, PSA 53.32, QED 0.43
Compound (SMILES): c1ccc(/N=N/C(=N/Nc2ccccc2)c2ccccc2)cc1
InChIKey: BEIHVSJTPTXQGB-FACDVXMNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.37, ALogP 5.24, HBA 3, HBD 1, PSA 49.11, QED 0.3
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(Cl)cc2)cc1
InChIKey: WQWHNMIYCHFRJK-WUKNDPDISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.74, ALogP 4.82, HBA 3, HBD 0, PSA 27.96, QED 0.73
Compound (SMILES): CC(=O)c1ccc(/N=N/c2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.[Br-]
InChIKey: XQJUERHROBAWIT-LOSWNTLOSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.57, ALogP 7.8, HBA 3, HBD 0, PSA 41.79, QED 0.12
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1O
InChIKey: YRHUQCFZMPCIDO-LICLKQGHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 2.29, HBA 5, HBD 1, PSA 67.48, QED 0.73
Compound (SMILES): O=C1C(O)=Cc2ccccc2/C1=N\Nc1ccc(Cl)cc1
InChIKey: MACZXHASJQIUCK-XDJHFCHBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.73, ALogP 3.64, HBA 4, HBD 2, PSA 61.69, QED 0.83
Compound (SMILES): Cc1ccc(N/N=C2\Sc3ccccc3C2=O)cc1
InChIKey: YFMADDFFVFAOSW-ICFOKQHNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.34, ALogP 3.71, HBA 4, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): FC(F)(F)c1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: UKFXNEPDUKJVAV-OEAKJJBVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.38, ALogP 3.86, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: VKBQZSAOIDUDJG-XMHGGMMESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.38, ALogP 2.75, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: GKDCYDHTHCBRLI-RCCKNPSSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.86, ALogP 3.79, HBA 5, HBD 0, PSA 61.98, QED 0.45
Compound (SMILES): Cn1cccc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: VVDWLSQEGZBOBU-NBVRZTHBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.39, ALogP 2.18, HBA 4, HBD 0, PSA 23.77, QED 0.8
Compound (SMILES): COCC/N=c1/scc(-c2cccs2)n1/N=C/c1cc(Br)c(O)c(OC)c1
InChIKey: SKPUUEBMTHFTRP-CJAWYPNTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.4, ALogP 4.18, HBA 8, HBD 1, PSA 68.34, QED 0.42
Compound (SMILES): CC/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C(\C)c1ccco1
InChIKey: YEOMQAMBEFCHPQ-MNHDPEHJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 4.02, HBA 7, HBD 0, PSA 61.25, QED 0.61
Compound (SMILES): C=CC/N=c1/scc(-c2ccccc2Br)n1/N=C/c1ccccn1
InChIKey: XGYNUNWQRPKZBS-WUHDDMPHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.32, ALogP 4.34, HBA 5, HBD 0, PSA 42.54, QED 0.46
Compound (SMILES): C[C@@H](N)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1
InChIKey: MKMPSSKQFJXBCJ-ISPAPPPSSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 12576 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.44, ALogP -0.18, HBA 8, HBD 4, PSA 167.08, QED 0.54
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: UPVAPSGKXAAHBG-QAOCGQBZSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 447.43, ALogP -3.89, HBA 14, HBD 6, PSA 238.03, QED 0.24
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)ncnc3c2)c1
InChIKey: QIPHQMPGDDKWIL-HWPZZCPQSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 401.45, ALogP 0.39, HBA 8, HBD 4, PSA 161.29, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(N)nc3c2)c1
InChIKey: UZDQPUDWNCATGN-PSLIRLAXSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 416.46, ALogP -0.03, HBA 9, HBD 5, PSA 187.31, QED 0.38
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1
InChIKey: MSFGWBJSNPMREF-PSLIRLAXSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 435.89, ALogP 1.05, HBA 8, HBD 4, PSA 161.29, QED 0.43
Compound (SMILES): Cc1nc(N)c2ccc(-c3cccc(S(=O)(=O)NC(=O)[C@@H](N)[C@@H](C)O)c3)cc2n1
InChIKey: CTJLRNBGVURJQO-QGHHPUGFSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.48, ALogP 0.7, HBA 8, HBD 4, PSA 161.29, QED 0.47
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)cc3c2)c1
InChIKey: BTVLHQLQEFSMDM-QGHHPUGFSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.91, ALogP 1.65, HBA 7, HBD 4, PSA 148.4, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nccc3c2)c1
InChIKey: HLUCXGFIZZDVDM-DIFFPNOSSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 2242 nM (pChEMBL 5.650000095367432)
Descriptors: MW 400.46, ALogP 1, HBA 7, HBD 4, PSA 148.4, QED 0.5
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3cc(N)ncn3)cc2c1
InChIKey: SKSGONRDNZKNBF-QGHHPUGFSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.45, ALogP 0.39, HBA 8, HBD 4, PSA 161.29, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1
InChIKey: KUPGDBTUKULRSA-ISPAPPPSSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 377.43, ALogP -0.15, HBA 8, HBD 4, PSA 161.29, QED 0.54
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3ncnc4[nH]ccc34)cc2c1
InChIKey: URBCTQBKEJDJNF-DIFFPNOSSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 425.47, ALogP 1.29, HBA 7, HBD 4, PSA 151.06, QED 0.38
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)N1CCc2ccc(-c3ncnc4[nH]ccc34)cc2C1
InChIKey: TWJQKFNJORCUQW-BZNIZROVSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 430.49, ALogP 0.05, HBA 7, HBD 4, PSA 154.3, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: DWJGNVFDIJMANO-HWPZZCPQSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 389.43, ALogP 0.11, HBA 6, HBD 4, PSA 138.59, QED 0.57
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3[nH]nc(Cl)c3c2)c1
InChIKey: IBQLCEIQIFGGTH-PSLIRLAXSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 408.87, ALogP 1.4, HBA 6, HBD 4, PSA 138.17, QED 0.5
Compound (SMILES): O=[N+]([O-])c1c(Nc2cc(F)cc(C(F)(F)F)c2)ccc2nonc12
InChIKey: FBLSAINZUURAAQ-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 342.21, ALogP 4.03, HBA 6, HBD 1, PSA 94.09, QED 0.44
Compound (SMILES): O=[N+]([O-])c1c(Nc2cc(F)cc(F)c2)ccc2nonc12
InChIKey: DDPLPWIJXPSARG-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 292.2, ALogP 3.15, HBA 6, HBD 1, PSA 94.09, QED 0.59
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccc(Cl)c(Cl)c2)ccc2nonc12
InChIKey: PVQSVWLZGINSSA-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 325.11, ALogP 4.18, HBA 6, HBD 1, PSA 94.09, QED 0.57
Compound (SMILES): O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12
InChIKey: CDQUJZKBRAFWNG-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to PAS-B domain of HIF-2alpha S304M mutant (unknown origin) by isothermal calorimetry analysis
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 308.66, ALogP 3.67, HBA 6, HBD 1, PSA 94.09, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1cc(F)cc(Cl)c1
InChIKey: HKOBUQQYGSZYQA-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 266.66, ALogP 4.13, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nn[nH]c12
InChIKey: ULASJZWNCQDHDI-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.67, ALogP 3.4, HBA 5, HBD 2, PSA 96.74, QED 0.57
Compound (SMILES): CN(c1cc(F)cc(Cl)c1)c1ccc2nonc2c1[N+](=O)[O-]
InChIKey: DZQSZSGKUSKFRB-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 322.68, ALogP 3.69, HBA 6, HBD 0, PSA 85.3, QED 0.54
Compound (SMILES): Fc1cc(Cl)cc(Nc2ccc3nonc3c2)c1
InChIKey: OQZAJBXWUZTKKO-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 263.66, ALogP 3.76, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): Nc1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12
InChIKey: GJSNMJJJJFQZDB-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 278.67, ALogP 3.34, HBA 5, HBD 2, PSA 76.97, QED 0.7
Compound (SMILES): CNS(=O)(=O)c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12
InChIKey: HAVXJGIRCXJSBU-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.77, ALogP 2.67, HBA 6, HBD 2, PSA 97.12, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12
InChIKey: DOPBPZNHCPQZBD-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.79, ALogP 3.01, HBA 6, HBD 1, PSA 88.33, QED 0.76
Compound (SMILES): O=[N+]([O-])c1c(NCc2ccc(F)cc2Cl)ccc2nonc12
InChIKey: GJLPBJAKALWNPH-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.68, ALogP 3.54, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): O=[N+]([O-])c1c(NCc2cc(F)cc(Cl)c2)ccc2nonc12
InChIKey: SGBMAWKSJNORTD-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.68, ALogP 3.54, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): O=[N+]([O-])c1c(NCc2ccc(F)cc2C(F)(F)F)ccc2nonc12
InChIKey: MSLKJZNCDWDMHK-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 356.24, ALogP 3.9, HBA 6, HBD 1, PSA 94.09, QED 0.43
Compound (SMILES): O=[N+]([O-])c1c(Nc2cccc(Cl)c2)ccc2nonc12
InChIKey: FUUWQJVNALIXDT-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 290.67, ALogP 3.53, HBA 6, HBD 1, PSA 94.09, QED 0.59
Compound (SMILES): O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ccc2nonc12
InChIKey: IRUDMTDFNXURLI-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 324.22, ALogP 3.89, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ccc3nonc3c2[N+](=O)[O-])c1
InChIKey: LSVSINNXAJHMRT-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 301.22, ALogP 2.78, HBA 8, HBD 1, PSA 137.23, QED 0.57
Compound (SMILES): O=[N+]([O-])c1c(Nc2cccc(F)c2)ccc2nonc12
InChIKey: QMETXUTZEYHEJB-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 274.21, ALogP 3.01, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): O=[N+]([O-])c1c(Nc2cccc(Cl)c2F)ccc2nonc12
InChIKey: AHLKPENLDGAISD-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.66, ALogP 3.67, HBA 6, HBD 1, PSA 94.09, QED 0.59
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccc(F)c(Cl)c2)ccc2nonc12
InChIKey: BFZNXAFREFMQDF-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.66, ALogP 3.67, HBA 6, HBD 1, PSA 94.09, QED 0.59
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ccc2nonc12
InChIKey: FXUKXNSGAXJPHR-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 358.66, ALogP 4.55, HBA 6, HBD 1, PSA 94.09, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ccc3nonc3c2[N+](=O)[O-])ccc1Cl
InChIKey: PQZKMXPISWCLCU-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.66, ALogP 3.44, HBA 8, HBD 1, PSA 137.23, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(CCc2ccccc2)C1
InChIKey: SKFWOJGSHXWAGS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 335.45, ALogP 3.95, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(CCc2ccc(OC)cc2)C1
InChIKey: ZFQRTXJDRCWJDW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: KGAMFGXXJMPTGX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 377.48, ALogP 3.89, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(CCc2ccc3c(c2)OCO3)C1
InChIKey: YWVXIVQBPUFGNF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 379.46, ALogP 3.68, HBA 5, HBD 0, PSA 48, QED 0.72