lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(Br)nc2c(N)ncnc21
InChIKey: GACDSQLJMZANKT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 242.08, ALogP 1.19, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): CCCn1cnc2c(N)ncnc21
InChIKey: QTULKOMMYIUZQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 177.21, ALogP 0.82, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CCCn1cnc2ncnc(N)c21
InChIKey: RKILQGBFRKICCA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 177.21, ALogP 0.82, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CCCn1c(Br)nc2c(N)ncnc21
InChIKey: ATNWURROUOXVHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 256.11, ALogP 1.58, HBA 5, HBD 1, PSA 69.62, QED 0.83
Compound (SMILES): CC(C)n1cnc2ncnc(N)c21
InChIKey: WAPXYHTXSGPYEX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 177.21, ALogP 0.99, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): CC(C)n1c(Br)nc2c(N)ncnc21
InChIKey: AFKIJCJUVRTHPD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 256.11, ALogP 1.75, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): CCC(C)n1cnc2c(N)ncnc21
InChIKey: WUUGZXPFGNZPJO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 191.24, ALogP 1.38, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CCC(C)n1cnc2ncnc(N)c21
InChIKey: BGOHKQUJUJKDHS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.24, ALogP 1.38, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CCC(C)n1c(Br)nc2c(N)ncnc21
InChIKey: HDNHXVSBLXMYPH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 270.13, ALogP 2.14, HBA 5, HBD 1, PSA 69.62, QED 0.85
Compound (SMILES): Cc1ccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: JLIZHCYTSUGKKN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 >= 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 501.59, ALogP 6.04, HBA 7, HBD 4, PSA 117.85, QED 0.19
Compound (SMILES): Cc1ccc(NCc2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: HIRRHXZKTMZOHN-PKNBQFBNSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 452.52, ALogP 4.72, HBA 7, HBD 4, PSA 112.06, QED 0.17
Compound (SMILES): CN(C(=O)c1ccc(C(=O)Nc2ccccc2N)cc1)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: CECVMCWVJXADBQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.58, ALogP 5.39, HBA 7, HBD 3, PSA 126.13, QED 0.25
Compound (SMILES): COc1cc(CCc2cc(O)cc(O)c2)ccc1O
InChIKey: KPFFMALTIRFAHW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 260.29, ALogP 2.6, HBA 4, HBD 3, PSA 69.92, QED 0.79
Compound (SMILES): C[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: SLCGYDDEOWNJOG-DYTHMOEWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.4, ALogP 0.51, HBA 7, HBD 1, PSA 121.14, QED 0.77
Compound (SMILES): CC[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: UFTKTBWPOHTACP-LJZXGAKHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.43, ALogP 0.9, HBA 7, HBD 1, PSA 121.14, QED 0.75
Compound (SMILES): CC(C)(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: RHPZBKXTMSAMEU-YECZQDJWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.43, ALogP 0.9, HBA 7, HBD 1, PSA 121.14, QED 0.76
Compound (SMILES): CC(C)(CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: RUUMSRLPLPRFKH-YECZQDJWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.43, ALogP 0.9, HBA 7, HBD 1, PSA 121.14, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6nccnc56)CC4)cccc3[nH]2)cc1
InChIKey: MRIRODCBQYGJJC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat recombinant GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated LH release from rat pituitary cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 476.63, ALogP 5.79, HBA 5, HBD 1, PSA 60.94, QED 0.36
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIKey: LOZNAQDBHKVLRN-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 332.79, ALogP 3.56, HBA 4, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): CC(C)Cn1cnc2c(N)ncnc21
InChIKey: LCEAETGVBDMRDT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.24, ALogP 1.06, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): CC(C)Cn1cnc2ncnc(N)c21
InChIKey: MTYBVEYDFQNTBG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.24, ALogP 1.06, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): CC(C)Cn1c(Br)nc2c(N)ncnc21
InChIKey: RLPKQFORPDRBQT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 270.13, ALogP 1.83, HBA 5, HBD 1, PSA 69.62, QED 0.84
Compound (SMILES): CCCCn1cnc2c(N)ncnc21
InChIKey: BKXMJMZKKNIYRD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.24, ALogP 1.21, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCCCC1
InChIKey: IVKXIMVGTFMPDF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.17, ALogP 2.68, HBA 5, HBD 1, PSA 69.62, QED 0.82
Compound (SMILES): CCCCn1c(Br)nc2c(N)ncnc21
InChIKey: FKNNQOCJLMQVAV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 270.13, ALogP 1.97, HBA 5, HBD 1, PSA 69.62, QED 0.87
Compound (SMILES): C=CCCn1cnc2c(N)ncnc21
InChIKey: LMZZJSTVOIDJFV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 189.22, ALogP 0.98, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): C=CCCn1c(Br)nc2c(N)ncnc21
InChIKey: PZPGDJLTSOBNOR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.12, ALogP 1.75, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): C#Cc1cccc([C@H]2C[C@@H]2CN)c1.Cl
InChIKey: ZMXHZUNYGHHQSC-MNMPKAIFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 171.24, ALogP 1.73, HBA 1, HBD 1, PSA 26.02, QED 0.67
Compound (SMILES): NNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: GGNICRLLGZPDME-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.24, ALogP 0.17, HBA 6, HBD 4, PSA 156.04, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCOC(=O)c2cccnc2)cc1
InChIKey: YPFKJHJILXIYNQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 376.42, ALogP 2.82, HBA 6, HBD 3, PSA 106.34, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1ncc(-c2cccnc2)cn1
InChIKey: JUZVLELTCCUPPD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.58, ALogP 5.68, HBA 7, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): CC(C)(CC(=O)N1Cc2ccccc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: AUSAWMPCELFSAB-KUGOCAJQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.45, ALogP 1.79, HBA 4, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): CC(C)(CC(=O)N1CCc2ccccc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: IJJUESTYYWWGJS-JUOYHRLASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.48, ALogP 1.83, HBA 4, HBD 1, PSA 90.43, QED 0.88
Compound (SMILES): CC(C)(CC(=O)N1CCc2ccsc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: ISHOTCCXPAEWAF-SQQLFYIASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.51, ALogP 1.89, HBA 5, HBD 1, PSA 90.43, QED 0.87
Compound (SMILES): COC[C@@H]1CCCN1C(=O)CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: RSWQHCGWAGJWPY-ZPQOTBKHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.46, ALogP 0.88, HBA 5, HBD 1, PSA 99.66, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2C1CC1
InChIKey: QKMZACGKMJHVSI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 175.19, ALogP 0.74, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): C=CCn1c(Br)nc2c(N)ncnc21
InChIKey: RSFSQISQTSQYRO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 254.09, ALogP 1.36, HBA 5, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2C1CCC1
InChIKey: JGFAEEKLMAWINF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 189.22, ALogP 1.13, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCC1
InChIKey: ODVHXPRTEZXIFW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 268.12, ALogP 1.9, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCCC1
InChIKey: UIZPGNXMMMDTHD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 282.15, ALogP 2.29, HBA 5, HBD 1, PSA 69.62, QED 0.81
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCCCCC1
InChIKey: JMSCEGYZXSOMTL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.2, ALogP 3.07, HBA 5, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCC4)nc23)cc1Cl
InChIKey: SYNRBWNXNMPXNT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor in CHO membrane
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 397.31, ALogP 6.82, HBA 3, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): CC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: TWBMCOZHTPQAMF-LAUDKDLHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate by spectrofluorometer analysis
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 627.02, ALogP 5.42, HBA 6, HBD 2, PSA 117.17, QED 0.31
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: WFLUSHRKBAULOF-KGUVVTLUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 643.02, ALogP 5.01, HBA 7, HBD 2, PSA 126.4, QED 0.25
Compound (SMILES): NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIKey: BETYXZSFUFTOLC-GXSJLCMTSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 235.34, ALogP -0.66, HBA 5, HBD 4, PSA 88.99, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1
InChIKey: JDRSQGJWTVRNGM-QFBILLFUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1
InChIKey: VWCMAGONQJHIJZ-LPHOPBHVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3ncccc3n12
InChIKey: JIBITRQNBXVGNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 360.42, ALogP 3.17, HBA 7, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ncccc3n12
InChIKey: NWDKFYOWSMUWPD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 346.39, ALogP 2.78, HBA 7, HBD 1, PSA 77.11, QED 0.62
Compound (SMILES): O=C(Nc1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1
InChIKey: AAGFKZWKWAMJNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.38, ALogP 2.68, HBA 7, HBD 1, PSA 94.18, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)cc1Nc1ncc(-c2cccnc2)cn1
InChIKey: VCASEALJISDVCZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.57, ALogP 5.07, HBA 8, HBD 4, PSA 147.81, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)s2)cc1Nc1ncc(-c2cccnc2)cn1
InChIKey: WSOUPZRFRJNSQF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.61, ALogP 5.74, HBA 8, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)cn3)c2)cc1
InChIKey: XNLVVTGACFLHMS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 >= 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 501.55, ALogP 5.37, HBA 7, HBD 4, PSA 134.92, QED 0.22
Compound (SMILES): C[C@@H]1CCCN1C(=O)CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: UIAPSHDVVALLPG-ZCGPAKHCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.44, ALogP 1.26, HBA 4, HBD 1, PSA 90.43, QED 0.84
Compound (SMILES): Nc1ncnc2ncn(CCO)c12
InChIKey: XOMKQMGJBJAMCE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.18, ALogP -0.6, HBA 6, HBD 2, PSA 89.85, QED 0.64
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CCO
InChIKey: HPCQLQBYCLLETI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.08, ALogP 0.16, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2CCCO
InChIKey: BLZBVHFRNUTFCH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): Nc1ncnc2ncn(CCCO)c12
InChIKey: NNEBGUABQWKLQH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CCCO
InChIKey: MUZYIFHIQGFDMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 272.11, ALogP 0.55, HBA 6, HBD 2, PSA 89.85, QED 0.8
Compound (SMILES): CC(O)Cn1cnc2c(N)ncnc21
InChIKey: MJZYTEBKXLVLMY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): CC(O)Cn1cnc2ncnc(N)c21
InChIKey: GJQYTEXMDZPNSH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): CC(O)Cn1c(Br)nc2c(N)ncnc21
InChIKey: MMKXSEBGGSBLDX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 272.11, ALogP 0.55, HBA 6, HBD 2, PSA 89.85, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1
InChIKey: WPVMVODGPNYYEV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of Plasmodium falciparum DHODH R265A mutant
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 275.31, ALogP 3.33, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccccc2F)n2ncnc2n1
InChIKey: OQEKLEKKUBIMTA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 243.25, ALogP 2.32, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: PWWAJFDRORIJNJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.41, ALogP 2.61, HBA 7, HBD 1, PSA 94.18, QED 0.5
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4ncccc4n3c2=O)cc1
InChIKey: ZUQSIVIEDRMHRP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain membrane
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 412.41, ALogP 2.69, HBA 8, HBD 1, PSA 103.41, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1
InChIKey: DOTPRVGBFHKZSA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 506.59, ALogP 6.04, HBA 7, HBD 4, PSA 122.03, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: MMIKNEYLJPHVLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 520.62, ALogP 6.34, HBA 7, HBD 4, PSA 122.03, QED 0.19
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cn1
InChIKey: COKPSJDRWXOYAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.58, ALogP 5.43, HBA 8, HBD 4, PSA 134.92, QED 0.22
Compound (SMILES): Nc1ncnc2ncn(CC(O)CO)c12
InChIKey: XYJGQIGHFQBRNV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.21, ALogP -1.24, HBA 7, HBD 3, PSA 110.08, QED 0.58
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CC(O)CO
InChIKey: XXTHNUCUAMMCPB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 288.11, ALogP -0.48, HBA 7, HBD 3, PSA 110.08, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2CCc1ccccc1
InChIKey: MALQBKDZBRRFOM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 239.28, ALogP 1.65, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CCc1ccccc1
InChIKey: LQIMXMMBTNEKMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.18, ALogP 2.41, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2ncnc2n1
InChIKey: JAHTUKQLGZAZIX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.7, ALogP 2.83, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: NSNLRAKUIBYWMK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.61, ALogP 5.74, HBA 8, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1
InChIKey: AAAHTCZONLHYSA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.62, ALogP 6.1, HBA 8, HBD 4, PSA 122.03, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)s2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: HYGZPVUYBNKBRK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.65, ALogP 6.41, HBA 8, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1
InChIKey: CJXZQDNBKDLDLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 431.48, ALogP 4.32, HBA 7, HBD 4, PSA 116.24, QED 0.27
Compound (SMILES): COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: MKAIHDAGQJQAHA-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1
Measurement: IC50 > 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 420.44, ALogP 3.15, HBA 6, HBD 3, PSA 134.94, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1
InChIKey: FHSFUCNKKOYZKD-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 317.28, ALogP 3.8, HBA 7, HBD 0, PSA 112.31, QED 0.53
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2ncnc2n1
InChIKey: AEPOWULWMUVCMK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.7, ALogP 2.83, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ncnc2n1
InChIKey: LRHHXKBKRNNFRV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Binding affinity to Plasmodium falciparum DHODH by isothermal titration calorimetry
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 293.25, ALogP 3.2, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)NO)cc2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: PPWZJWBTTSZJNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.5, ALogP 4.63, HBA 7, HBD 4, PSA 116.24, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1)NO
InChIKey: DVPOFWNODQBJNT-DHZHZOJOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.52, ALogP 4.72, HBA 7, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1)NO
InChIKey: IKGFSNOPTDDJGY-VQHVLOKHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 463.54, ALogP 4.78, HBA 8, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O
InChIKey: CLQWEHDPSOGFQR-FJHWUWLYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (unknown origin) using serine/threonine 06 peptide as substrate after 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 284.27, ALogP 1.47, HBA 5, HBD 0, PSA 69.67, QED 0.67
Compound (SMILES): c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
InChIKey: AFZSMODLJJCVPP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.5, ALogP 5.71, HBA 6, HBD 0, PSA 25.78, QED 0.45
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VNECKQOAIYIWKC-QMBHAVLVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 831.03, ALogP -0.84, HBA 10, HBD 13, PSA 330.07, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HLSORHLOWZGVQE-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 843, ALogP 0.25, HBA 10, HBD 12, PSA 366.8, QED 0.02
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@](C)(N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FYTRFSIZPLTNQE-UENKEETCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 831.03, ALogP -0.71, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: BVQWEDRTMLKCQT-NFQCZGGMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 801.99, ALogP -0.04, HBA 9, HBD 12, PSA 318.04, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: CAKYHKUSXYIHGR-CCWZFZQHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 8.07 nM (pChEMBL 8.09000015258789)
Descriptors: MW 803.02, ALogP 0.15, HBA 10, HBD 11, PSA 308.18, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: FBNAXOAHMCSGDO-AEYHRTIPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 845.06, ALogP 0.33, HBA 10, HBD 11, PSA 311.26, QED 0.04
Compound (SMILES): CN[C@@H](CCCCN)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: UXEUYPRXIGVTPE-CPCHQZNXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 817.05, ALogP 0.41, HBA 10, HBD 11, PSA 294.19, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](CCCCN)N=[N+]=[N-])C(C)(C)C)C(=O)O
InChIKey: ILZIUWFCRPDRRN-CCWZFZQHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 829.02, ALogP 1.5, HBA 10, HBD 10, PSA 330.92, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@](C)(N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: JIPYFXRTYYKYQC-IFSYWJDZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 817.05, ALogP 0.54, HBA 10, HBD 11, PSA 308.18, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCCN)C(C)(C)C)C(=O)O
InChIKey: QHDBAMWKJVJQNM-WRPDIKACSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 788, ALogP 1.21, HBA 9, HBD 10, PSA 282.16, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)C)C(=O)O
InChIKey: XLKITLSPUFSZOG-QGYPRGEPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 812.03, ALogP 0.54, HBA 9, HBD 11, PSA 303.74, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: JISNAPFUUFMEMB-SKYWUHBASA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 854.07, ALogP 0.71, HBA 9, HBD 11, PSA 306.82, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)N=[N+]=[N-])C(C)(C)C)C(=O)O
InChIKey: KIUIXEPJBSCRHW-VRBLGLBQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 838.03, ALogP 1.89, HBA 9, HBD 10, PSA 326.48, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@](C)(N)CCCNC(=N)N)C(C)(C)C)C(=O)O
InChIKey: JXDSCONJEYWPAP-BWAPBSQOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 826.06, ALogP 0.93, HBA 9, HBD 11, PSA 303.74, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CCCCNC(=N)N)C(C)(C)C)C(=O)O
InChIKey: JUKCEHHNUBUMOG-VDYFTJCESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 797.02, ALogP 1.6, HBA 8, HBD 10, PSA 277.72, QED 0.05
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)s2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: XSKZXGROFJZYER-VQHVLOKHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 477.57, ALogP 5.09, HBA 8, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccc(F)cc3)cc12)C(=O)O
InChIKey: JFCGISGLHXBESS-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 500.5, ALogP 4.72, HBA 6, HBD 3, PSA 134.94, QED 0.33
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1
InChIKey: IQFBVCYZPKNMIN-DHTOPLTISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 147.22, ALogP 1.75, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIKey: RPADRBKCRCLQJX-LROMGURASA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 713.97, ALogP 0.34, HBA 10, HBD 9, PSA 246.45, QED 0.05
Compound (SMILES): C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(=N)NC(=O)NC)NC(C)=O)C(=O)O
InChIKey: RPCAFFCBAGRPKK-ACRUOGEOSA-N
Target: Chitinase C1 (SINGLE PROTEIN), Serratia marcescens
UniProt: Q700B8
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 589.65, ALogP -0.52, HBA 8, HBD 7, PSA 219.12, QED 0.04
Compound (SMILES): C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(=N)NC(=O)NC)NC(=O)[C@@H](C)NC(C)=O)C(=O)O
InChIKey: VBZZFLKJINORQB-PVSGBFIBSA-N
Target: Chitinase C1 (SINGLE PROTEIN), Serratia marcescens
UniProt: Q700B8
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 660.73, ALogP -1.01, HBA 9, HBD 8, PSA 248.22, QED 0.03
Compound (SMILES): C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(=N)NC(=O)NC)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O
InChIKey: DEFUEKKIKFDTMP-DKEXWMQESA-N
Target: Chitinase C1 (SINGLE PROTEIN), Serratia marcescens
UniProt: Q700B8
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 775.82, ALogP -2.05, HBA 11, HBD 10, PSA 314.62, QED 0.02
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NXHZAKRRBAPHDQ-HOTGVXAUSA-N
Target: Chitinase C1 (SINGLE PROTEIN), Serratia marcescens
UniProt: Q700B8
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP -0.12, HBA 5, HBD 6, PSA 163.72, QED 0.17
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DDYKTARSFHNXGN-JLSDUUJJSA-N
Target: Chitinase C1 (SINGLE PROTEIN), Serratia marcescens
UniProt: Q700B8
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.58, ALogP -0.62, HBA 6, HBD 7, PSA 192.82, QED 0.11
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GKSFDRGOODPVEK-TTYHFUOFSA-N
Target: Chitinase C1 (SINGLE PROTEIN), Serratia marcescens
UniProt: Q700B8
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 620.66, ALogP -1.66, HBA 8, HBD 9, PSA 259.22, QED 0.06
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2c(C(=O)c3ccccc3)cccc12
InChIKey: KDCLRVJGUDZHRK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.67, ALogP 7.69, HBA 5, HBD 1, PSA 77.76, QED 0.13
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(Cc3ccccc3)ccc12
InChIKey: SCMAGMDUOPURTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.68, ALogP 8.05, HBA 4, HBD 1, PSA 60.69, QED 0.16
Compound (SMILES): NS(=O)(=O)NCCCCCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: FURLAGKXPNAXQK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human 293T cells after 16 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.48, ALogP 2.1, HBA 5, HBD 3, PSA 114.18, QED 0.59
Compound (SMILES): Cl.NCC1CC1c1ccccc1
InChIKey: IQFBVCYZPKNMIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 147.22, ALogP 1.75, HBA 1, HBD 1, PSA 26.02, QED 0.68