lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN12
InChIKey: AMHTVOUZASNVCQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.47, ALogP 4.85, HBA 6, HBD 1, PSA 76.1, QED 0.43
Compound (SMILES): Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: KCAHXIURYHAUTE-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 176.18, ALogP 1.28, HBA 3, HBD 0, PSA 52.97, QED 0.61
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12
InChIKey: OPSMDCTXTURNQW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 469.44, ALogP 4.46, HBA 6, HBD 1, PSA 76.1, QED 0.45
Compound (SMILES): [O-][n+]1onc(-c2ccccc2)c1CO
InChIKey: HSQJNPRERPSLPB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase by spectrophotometric analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 192.17, ALogP 0.47, HBA 4, HBD 1, PSA 73.2, QED 0.7
Compound (SMILES): O=Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: MNNADPGXJASGIU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 190.16, ALogP 0.79, HBA 4, HBD 0, PSA 70.04, QED 0.52
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: MHHLELSXRBTNRD-OCCSQVGLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): NC1=NC(c2ccccc2)(c2cccc(Cc3ccc(F)cc3)c2)C2=NCCCN12
InChIKey: HNKINZGWDMPNGM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 398.49, ALogP 4.09, HBA 4, HBD 1, PSA 53.98, QED 0.72
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)C2=NCCCN12
InChIKey: RNTPFGORJAAXJQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 453.26, ALogP 4.02, HBA 5, HBD 1, PSA 63.21, QED 0.76
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(OC)c3CC[C@@H]21
InChIKey: ZRAGXRIXRXDXCR-HIFRSBDPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki > 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCc1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N3CCCN=C32)c1
InChIKey: UZPWRQOCXKHIDG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 416.45, ALogP 4.21, HBA 5, HBD 1, PSA 63.21, QED 0.79
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(CCC3CC3)c2)C2=NCCCN12
InChIKey: HAEYOFDFQFNGQU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 442.49, ALogP 4.6, HBA 5, HBD 1, PSA 63.21, QED 0.71
Compound (SMILES): O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1
InChIKey: RUQGCDMXFBOTMW-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 306.32, ALogP 1.89, HBA 7, HBD 0, PSA 87.11, QED 0.54
Compound (SMILES): CCCN1CC[C@@H]2c3c(O)cccc3CC[C@@H]21
InChIKey: UVOXCNCVSFLEPX-STQMWFEESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N3CCCN=C32)cc1
InChIKey: LSPPQVUEXNMTCS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.47, ALogP 2.83, HBA 7, HBD 1, PSA 88.99, QED 0.73
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12
InChIKey: OPSMDCTXTURNQW-HSZRJFAPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 469.44, ALogP 4.46, HBA 6, HBD 1, PSA 76.1, QED 0.45
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)/C2=N/CCCCCN12
InChIKey: UFMYOISPMQWRNH-SNCSUOKWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 497.5, ALogP 5.24, HBA 6, HBD 1, PSA 76.1, QED 0.4
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12
InChIKey: FYQZYBSHWLRFKL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.44, ALogP 3.72, HBA 7, HBD 1, PSA 88.99, QED 0.65
Compound (SMILES): N#Cc1c(-c2cccc(Cl)c2)no[n+]1[O-]
InChIKey: ZKDXXWGDZXOWRP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 221.6, ALogP 1.5, HBA 4, HBD 0, PSA 76.76, QED 0.68
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C=C2c2ccccc2)cc1
InChIKey: PTNVXMRZJRXBHR-PGMHBOJBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 512.36, ALogP 6.88, HBA 3, HBD 1, PSA 70.75, QED 0.3
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3c(F)c(F)c(F)c(F)c3F)c2)c2ncn(CCCO)c2n1
InChIKey: PEJXCDRAJYTYFE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 474.39, ALogP 4.05, HBA 7, HBD 2, PSA 99.65, QED 0.24
Compound (SMILES): Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ccncn1
InChIKey: CCUWZTRFTGLQCV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 472.47, ALogP 6.9, HBA 6, HBD 2, PSA 75.62, QED 0.29
Compound (SMILES): CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc5sc(C)nc5c4)nccc23)ncn1
InChIKey: UPABYWZSQBEEII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.62, ALogP 6.84, HBA 9, HBD 3, PSA 100.54, QED 0.23
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(Cl)cc5)nccc34)ccc2n1
InChIKey: YYJKKZBMQNEKLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.92, ALogP 6.59, HBA 5, HBD 2, PSA 62.73, QED 0.34
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccccc3C(F)(F)F)c2)c2ncn(CCCO)c2n1
InChIKey: WMURFPFUJHKKKM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 452.44, ALogP 4.38, HBA 7, HBD 2, PSA 99.65, QED 0.43
Compound (SMILES): N#Cc1c(-c2ccc(C(F)(F)F)cc2)no[n+]1[O-]
InChIKey: FCLXEDQPMBMSSA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 255.16, ALogP 1.87, HBA 4, HBD 0, PSA 76.76, QED 0.73
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc4c(Nc5cc(C(C)(C)C)nn5C)nccc34)ccc2n1
InChIKey: MRKUZTPMEBRBGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.58, ALogP 5.97, HBA 7, HBD 2, PSA 80.55, QED 0.35
Compound (SMILES): Cc1cccc(C)c1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
InChIKey: JLXADAQTDUOXEK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 412.5, ALogP 3.98, HBA 7, HBD 2, PSA 99.65, QED 0.48
Compound (SMILES): CC(C)c1ccccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
InChIKey: ICUVCOAXOLUVPJ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 426.52, ALogP 4.48, HBA 7, HBD 2, PSA 99.65, QED 0.43
Compound (SMILES): COC(=O)c1ccccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
InChIKey: QGTQUYSJOJYZND-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 442.48, ALogP 3.15, HBA 9, HBD 2, PSA 125.95, QED 0.4
Compound (SMILES): Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ccncn1
InChIKey: KKUNUMXHGLIOMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 438.92, ALogP 6.54, HBA 6, HBD 2, PSA 75.62, QED 0.32
Compound (SMILES): CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)ncn1
InChIKey: QLKGZBYGKCVLEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.96, ALogP 6.58, HBA 7, HBD 3, PSA 87.65, QED 0.26
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cccc(Cl)c3)c2)c2ncn(CCCO)c2n1
InChIKey: FJFFQTHSWQKVGL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.89, ALogP 4.01, HBA 7, HBD 2, PSA 99.65, QED 0.47
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: LZPDVGLUWXGLPV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.85, ALogP 5.14, HBA 4, HBD 1, PSA 61.09, QED 0.78
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)NC(=O)C6(C)C)nccc34)ccc2n1
InChIKey: YEUIDIRYOPOAPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 474.57, ALogP 6.17, HBA 6, HBD 3, PSA 91.83, QED 0.29
Compound (SMILES): CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc(C#N)cc4)nccc23)ncn1
InChIKey: APHYPLAMZNZIQK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.53, ALogP 5.8, HBA 8, HBD 3, PSA 111.44, QED 0.29
Compound (SMILES): COC(=O)c1ccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)cc1
InChIKey: OIOIJMMTVPKSAG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.48, ALogP 3.15, HBA 9, HBD 2, PSA 125.95, QED 0.4
Compound (SMILES): COc1ncc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c(OC)n1
InChIKey: WOBONCKCLVZCRJ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 446.47, ALogP 2.17, HBA 11, HBD 2, PSA 143.89, QED 0.39
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccc4[nH]ccc4c3)c2)c2ncn(CCCO)c2n1
InChIKey: FTOKQFDENATBOZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 423.48, ALogP 3.84, HBA 7, HBD 3, PSA 115.44, QED 0.37
Compound (SMILES): C#Cc1cccc(Nc2nccc3c(Nc4ncccc4-c4cc(NC)ncn4)c(C)ccc23)c1
InChIKey: AAAXBDFZRXKRPL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 457.54, ALogP 5.91, HBA 7, HBD 3, PSA 87.65, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c1
InChIKey: XEUCGJSDYZAWTF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 441.5, ALogP 3.32, HBA 8, HBD 3, PSA 128.75, QED 0.38
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccc4cc[nH]c4c3)c2)c2ncn(CCCO)c2n1
InChIKey: BFJRLYQUSWBFAL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 423.48, ALogP 3.84, HBA 7, HBD 3, PSA 115.44, QED 0.37
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2)c2ncn(CCCO)c2n1
InChIKey: ZEWQIKYLLVIMRU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.64, ALogP 4.55, HBA 10, HBD 2, PSA 138.72, QED 0.26
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)c2)c2ncn(CCCO)c2n1
InChIKey: YHCGAXHFXYZFLP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.64, ALogP 4.55, HBA 10, HBD 2, PSA 138.72, QED 0.26
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cnccn2)cc1
InChIKey: HZKMQOSQJCPWQD-YBFXNURJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.36, ALogP 2.09, HBA 5, HBD 1, PSA 70.48, QED 0.65
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccccc3Cl)c2)c2ncn(CCCO)c2n1
InChIKey: XYAHYQSBQKSLBR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 418.89, ALogP 4.01, HBA 7, HBD 2, PSA 99.65, QED 0.47
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCCCC2)CCCC3
InChIKey: NNKREBHGPQQYOG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.39, ALogP 3.06, HBA 4, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): Cc1cnc(Nc2ccccc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: JBFYCFLBEYQHNC-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.47, ALogP 4.13, HBA 5, HBD 4, PSA 102.93, QED 0.35
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1
InChIKey: PPLVDBKGJPKXLH-HSZRJFAPSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in human HEK293 4.0-7 cells by liquid scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 421.54, ALogP 4.21, HBA 4, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: OTPRETHMSRRHTI-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.18, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1C#N
InChIKey: BKMZXLKUUMOTKA-XMMPIXPASA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 446.55, ALogP 4.08, HBA 5, HBD 3, PSA 102.58, QED 0.41
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: VGURFJZGZCVPTA-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.93, ALogP 4.64, HBA 5, HBD 4, PSA 102.93, QED 0.33
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: PFHKAGAZRDERTK-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 413.48, ALogP 3.99, HBA 5, HBD 4, PSA 102.93, QED 0.37
Compound (SMILES): Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(Nc4ccccc4)ncc3C)c[nH]2)c1
InChIKey: UOENDEBKABBLDM-JOCHJYFZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 427.51, ALogP 4.3, HBA 5, HBD 4, PSA 102.93, QED 0.35
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cnc3ccccc3c2)c1
InChIKey: ZFJQQHKRCMKRHH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 314.37, ALogP 3.04, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): COc1ccc(/C=N/OCC(=O)N2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: JEXHQZPMUKFOIV-SSDVNMTOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 expressed in baculovirus system by IMAP assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.48, ALogP 3, HBA 6, HBD 0, PSA 69.59, QED 0.53
Compound (SMILES): Cc1cnc(Nc2ccccc2C(F)(F)F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: YCXYNILFCBIHHV-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 481.48, ALogP 5.01, HBA 5, HBD 4, PSA 102.93, QED 0.3
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2cnc3ccccc3c2)c1
InChIKey: WVDCKURRTXWSOX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IEOKCLLMHXVIJQ-GBGBWPTHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69-593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 842.01, ALogP 5.69, HBA 6, HBD 5, PSA 170.93, QED 0.08
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PPIBKGDCJKNBMT-IGMOWHQGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69-593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 694.83, ALogP 4.96, HBA 5, HBD 4, PSA 141.83, QED 0.14
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: SQTZBDCDTXLJJB-CONSDPRKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69-593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 547.66, ALogP 4.23, HBA 4, HBD 3, PSA 112.73, QED 0.29
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DKMHFLQHHJTCAH-KVXOYYPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69-593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 828.03, ALogP 6.16, HBA 6, HBD 5, PSA 153.86, QED 0.07
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LZZXSMUCCUBUJY-KVXOYYPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69-593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 834.07, ALogP 6.89, HBA 6, HBD 5, PSA 153.86, QED 0.06
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: TXBNLTCHMGKHTE-HVRJTYTESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69-593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 870.06, ALogP 6.31, HBA 6, HBD 5, PSA 170.93, QED 0.07
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: XFOZSAVZRIOTDF-LQJZCPKCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69-593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 575.71, ALogP 4.85, HBA 4, HBD 3, PSA 112.73, QED 0.26
Compound (SMILES): Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: AICUOEJPCSKION-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 447.93, ALogP 4.64, HBA 5, HBD 4, PSA 102.93, QED 0.33
Compound (SMILES): COc1ccc(OC)c(CNc2cnc3ccccc3c2)c1
InChIKey: MMOFZEGEDZSEPI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 3.86, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: IHNOYALGNIQKKQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.26, ALogP 3.81, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: QBLVXTMPLLWZDE-OALUTQOASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 = 37503 nM (pChEMBL 4.429999828338623)
Descriptors: MW 368.43, ALogP 1.92, HBA 4, HBD 3, PSA 103.86, QED 0.76
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NMSIZUSNGCYUNV-BBACVFHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69-593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 689.81, ALogP 2.77, HBA 6, HBD 5, PSA 184.92, QED 0.14
Compound (SMILES): O=c1[nH]cc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)[nH]1
InChIKey: ZUAHEBJNJCXRDA-UUILKARUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.21, ALogP 0.43, HBA 6, HBD 3, PSA 141.45, QED 0.42
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: LCZNAJUFNQWFJH-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.39, ALogP 3.35, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: OLSQAIQMPKVMBE-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.33, ALogP 2.2, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): Cc1cnc(Nc2ccccc2O)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: LEZLIAHSOVEHCJ-HXUWFJFHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 3.69, HBA 6, HBD 5, PSA 123.16, QED 0.29
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@@H](CO)c2ccccc2)c1
InChIKey: PFHKAGAZRDERTK-NRFANRHFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 413.48, ALogP 3.99, HBA 5, HBD 4, PSA 102.93, QED 0.37
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccnc1
InChIKey: VDCBJNGAYFKKOV-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.3, ALogP 1.8, HBA 6, HBD 1, PSA 111.43, QED 0.67
Compound (SMILES): COc1ccc(/C=N/OCC(O)CN2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: QBFMCJASXXCKML-FOKLQQMPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 expressed in baculovirus system by radiometric assay
Measurement: Ki = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 406.52, ALogP 2.84, HBA 7, HBD 1, PSA 72.75, QED 0.5
Compound (SMILES): Cc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1
InChIKey: CRTYIBGQZSHPSN-JOCHJYFZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 427.51, ALogP 4.3, HBA 5, HBD 4, PSA 102.93, QED 0.35
Compound (SMILES): CCc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1
InChIKey: PDGBJOHNOOKHMI-HSZRJFAPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 441.54, ALogP 4.55, HBA 5, HBD 4, PSA 102.93, QED 0.32
Compound (SMILES): Cc1cnc(Nc2cccc(C)c2C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: UKLODWPLBDVRPZ-HSZRJFAPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 475.98, ALogP 5.26, HBA 5, HBD 4, PSA 102.93, QED 0.29
Compound (SMILES): Cc1cnc(Nc2cccc(F)c2C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: JTYHHTUGNXKIGP-JOCHJYFZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 479.94, ALogP 5.09, HBA 5, HBD 4, PSA 102.93, QED 0.3
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4ccc(F)c(Br)c4)[C@@H](C)C3)c12
InChIKey: JQXGSDPBFXEDBN-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 expressed in baculovirus system
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 447.31, ALogP 3.91, HBA 4, HBD 2, PSA 77.15, QED 0.62
Compound (SMILES): Cc1cnc(Nc2cccc3c2OCCO3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: MPCQRPKDRXWSSR-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.96, ALogP 4.41, HBA 7, HBD 4, PSA 121.39, QED 0.29
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK-2 in human GTM3 cells measured up to 2 days by cell impedance assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O
InChIKey: ICDRVGLMFQWTDX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human hepatic CYP2D6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3c[nH]cn3)CC1)c1cccn12
InChIKey: BRNJLENJYHXKEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OHDPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 2.67, HBA 5, HBD 1, PSA 52.46, QED 0.62
Compound (SMILES): Cc1cccc2nc(N3CCN(Cc4c[nH]cn4)CC3)c3cccn3c12
InChIKey: UXCYHZPVNXGIRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OHDPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.44, ALogP 2.84, HBA 5, HBD 1, PSA 52.46, QED 0.62
Compound (SMILES): Cc1cc(Cl)ccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIKey: MSOZBJDLTCXBAV-JOCHJYFZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 496.4, ALogP 5.6, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): Cc1cc(-c2csc(-c3cccc(O)c3)c2)ccc1O
InChIKey: STFVOGWUKNAWOF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human hepatic CYP2C19
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(O)c(F)c3)s2)c1
InChIKey: NRSWHXCLBQLBRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human hepatic CYP2C19
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 286.33, ALogP 4.63, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cc1cnc(Nc2ccc(Cl)cc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: ZSHFRMIXWYVCCL-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): COc1cccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)c1OC
InChIKey: BATKTFZYDQZCLB-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 507.98, ALogP 4.66, HBA 7, HBD 4, PSA 121.39, QED 0.26
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3ncc[nH]3)CC1)c1cccn12
InChIKey: GLAKGIIOQOOKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 2.67, HBA 5, HBD 1, PSA 52.46, QED 0.62
Compound (SMILES): CCc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIKey: SJOKPCUBKAMNFF-HSZRJFAPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 475.98, ALogP 5.2, HBA 5, HBD 4, PSA 102.93, QED 0.28
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: KEPSAHFFASUILI-RGDJUOJXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.39, ALogP -1.64, HBA 11, HBD 1, PSA 174.59, QED 0.39
Compound (SMILES): Cc1cnc(Nc2cccc3c2CCC3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: HOCNVQDRTVHYCW-XMMPIXPASA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 487.99, ALogP 5.13, HBA 5, HBD 4, PSA 102.93, QED 0.29
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KEPSAHFFASUILI-HTOAHKCRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.39, ALogP -1.64, HBA 11, HBD 1, PSA 174.59, QED 0.39
Compound (SMILES): Cc1cnc(Nc2cccc3c2CCCC3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: GNNGWQSTNJCADU-RUZDIDTESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 502.02, ALogP 5.52, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): COC(=O)[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CYLSCOJEVMRAAT-OBBGECFZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 397.36, ALogP -2.03, HBA 11, HBD 1, PSA 174.59, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S(N)(=O)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: PRBMNHXZLHBQIF-NDMRNNIMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 699.64, ALogP -2.11, HBA 19, HBD 1, PSA 271.95, QED 0.17
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: PRBMNHXZLHBQIF-SVRUBWSYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 699.64, ALogP -2.11, HBA 19, HBD 1, PSA 271.95, QED 0.17
Compound (SMILES): Cc1cnc(Nc2cccc3c2OCO3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: GEPLEVYEUCTLJX-HXUWFJFHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 491.94, ALogP 4.37, HBA 7, HBD 4, PSA 121.39, QED 0.3
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)[C@@H](C)C3)c12
InChIKey: MVPARBNSRQJBEM-HNNXBMFYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 expressed in baculovirus system
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 437.5, ALogP 3.07, HBA 6, HBD 2, PSA 106.69, QED 0.65
Compound (SMILES): NS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OQMMAWGZUDHRTA-DVKNGEFBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 243.24, ALogP -3.93, HBA 7, HBD 5, PSA 150.31, QED 0.33
Compound (SMILES): NS(=O)(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OQMMAWGZUDHRTA-PHYPRBDBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 243.24, ALogP -3.93, HBA 7, HBD 5, PSA 150.31, QED 0.33
Compound (SMILES): Cc1cnc(Nc2cccc3c2OC(F)(F)O3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: YUPWBUPSOSSVKV-LJQANCHMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 527.92, ALogP 4.96, HBA 7, HBD 4, PSA 121.39, QED 0.27
Compound (SMILES): NS(=O)(=O)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FCQDJTXNFBKMBE-WAXACMCWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.22, ALogP -3.83, HBA 7, HBD 5, PSA 167.38, QED 0.33
Compound (SMILES): NS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: DDOHHRUODNXYAC-XLOQQCSPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 405.38, ALogP -6.1, HBA 12, HBD 8, PSA 229.46, QED 0.21
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(Br)c4)[C@@H](C)C3)c12
InChIKey: KSECQYDNQYAZMQ-AWEZNQCLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 expressed in baculovirus system
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 453.35, ALogP 3.49, HBA 5, HBD 2, PSA 96.23, QED 0.35
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4ccc(F)c(Br)c4)[C@@H](C)C3)c12
InChIKey: RZCBPADGHYZXSD-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 expressed in baculovirus system
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 471.34, ALogP 3.63, HBA 5, HBD 2, PSA 96.23, QED 0.34
Compound (SMILES): NS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: DDOHHRUODNXYAC-QRZGKKJRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 405.38, ALogP -6.1, HBA 12, HBD 8, PSA 229.46, QED 0.21
Compound (SMILES): O=C1Nc2ccc(-c3cn[nH]c3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: WTGVCLMUVPTMSM-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q920L5
Assay: Inhibition of mouse ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.35, ALogP 3.97, HBA 4, HBD 3, PSA 96.11, QED 0.54
Compound (SMILES): S=C(SSC(=S)N1CCCC1)N1CCCC1
InChIKey: KCGUGVQODCQMBI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 292.52, ALogP 3.13, HBA 4, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): O=C1Nc2ccc(-n3cccn3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: ICHVHNPEPHNIGJ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q920L5
Assay: Inhibition of mouse ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.35, ALogP 3.76, HBA 5, HBD 2, PSA 85.25, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)/C(=N/NC1=NCCN1)CC2)c1c(Cl)nc2sccn12
InChIKey: AIZSVQXXMKTPQP-LPYMAVHISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.95, ALogP 2.05, HBA 9, HBD 3, PSA 112.25, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL1 T315I mutant
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): Cl.N=C(N)N/N=C1\CCc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: RMECWUFHGCJKPR-DOELHFPHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2C receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.91, ALogP 1.98, HBA 7, HBD 4, PSA 137.73, QED 0.29
Compound (SMILES): CC1Cc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc2/C1=N/NC(=N)N.Cl
InChIKey: SUNSKOAZJKDHEO-BFVDCFMLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2C receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.94, ALogP 2.23, HBA 7, HBD 4, PSA 137.73, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cn4c(n3)sc3ccccc34)cc2)no1
InChIKey: OEUMLQMTMOCCGW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.55, ALogP 5.73, HBA 7, HBD 3, PSA 113.56, QED 0.31
Compound (SMILES): CC1(C)C/C(=N\NC(=N)N)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21.Cl
InChIKey: UWUHWESFQAUGMF-RSRKELGKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2C receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.97, ALogP 2.72, HBA 7, HBD 4, PSA 137.73, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(-c3cn(Cc4ccc(-c5ccc(Cn6cc(-c7cccc(C(=O)NCCCCN8CCN(c9ccccc9OC)CC8)c7)nn6)cc5)cc4)nn3)c2)CC1
InChIKey: DQCAQRKXBHDRGF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1047.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cn(Cc4ccc(-c5ccc(Cn6cc(-c7ccc(C(=O)NCCCCN8CCN(c9ccccc9OC)CC8)cc7)nn6)cc5)cc4)nn3)cc2)CC1
InChIKey: KEOJOHYWCQCCER-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1047.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(N)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YCKPFIZUVGRVLD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by GTP[gamma]35S binding assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 484.64, ALogP 5.07, HBA 4, HBD 1, PSA 69.88, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)NC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: BZWWVIRBGPPRQF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by GTP[gamma]35S binding assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 498.67, ALogP 5.33, HBA 4, HBD 1, PSA 55.89, QED 0.43