lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CCC(=O)CC(O)CCCCCCc2ccccc2)ccc1O
InChIKey: NNZPVYRSGNTXRJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 384.52, ALogP 4.85, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): O=C(CCc1ccc2c(c1)OCO2)CC(O)CCCCCCc1ccccc1
InChIKey: SRIXRPCMEOZYEY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.5, ALogP 4.86, HBA 4, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): O=C(CCc1ccccc1)CC(O)CCCCCCc1ccccc1
InChIKey: KOJGDUNEMGGIAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 338.49, ALogP 5.13, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=C(CCc1ccc(O)cc1)CC(O)CCCCCCc1ccccc1
InChIKey: XDTCCLMIQQZZNE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.49, ALogP 4.84, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1CCC(=O)CC(O)CCCCCCc1ccccc1
InChIKey: IMKOOPCSBVGNSE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 410.6, ALogP 6.27, HBA 3, HBD 2, PSA 57.53, QED 0.38
Compound (SMILES): O=C(/C=C/CCCCCCc1ccccc1)CCc1ccc(O)cc1
InChIKey: DBGSDNPEMVBHRR-UKTHLTGXSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 336.48, ALogP 5.64, HBA 2, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): O=C(OCC1CCN(CCCc2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIKey: JORNXOKVRJXWNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): O=C(OCC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: KEEZUZICKFFRQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 427.54, ALogP 5.38, HBA 3, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)n[nH]1
InChIKey: IAUVZRBJEZBOFA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCN)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UXUFTKZYJYGMGO-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-3-iodobenzyl]-adenosine-5''-N-methyluronamide from membranes of CHO cells transfected with rat A3-cDNA
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.61, ALogP -1.17, HBA 12, HBD 7, PSA 215.56, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@H]4CC[C@H](C(=O)OC)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: FLEVIENZILQUKB-XTWQNQIISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.53, ALogP -0.12, HBA 11, HBD 4, PSA 174.71, QED 0.33
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5ccccc5)C(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BWHLYEQTTHPURZ-QLYQVZKDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 660.73, ALogP 0.65, HBA 13, HBD 6, PSA 215.84, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5ccccc5)C(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BWHLYEQTTHPURZ-ZOPCGFQQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 660.73, ALogP 0.65, HBA 13, HBD 6, PSA 215.84, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WPQKCNOVLXDKLF-SNPPRPGFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 699.77, ALogP 1.13, HBA 13, HBD 7, PSA 231.63, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WPQKCNOVLXDKLF-CKDOXDSWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 699.77, ALogP 1.13, HBA 13, HBD 7, PSA 231.63, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: NVFHZJAWBNENJM-QCCCUNRSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 614.62, ALogP -1.2, HBA 13, HBD 8, PSA 264.14, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](CC(=O)O)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: NVFHZJAWBNENJM-QNLLXNTNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 614.62, ALogP -1.2, HBA 13, HBD 8, PSA 264.14, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FFIPZTPOXCHWRL-YXIKGXEGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 655.72, ALogP -1.42, HBA 13, HBD 10, PSA 288.74, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FFIPZTPOXCHWRL-IIHBFDQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 655.72, ALogP -1.42, HBA 13, HBD 10, PSA 288.74, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5ccccc5)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SAEBJQAMGQRLES-FFPHBOEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 646.71, ALogP 0.56, HBA 12, HBD 7, PSA 226.84, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5ccccc5)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SAEBJQAMGQRLES-IFKFFLRYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 646.71, ALogP 0.56, HBA 12, HBD 7, PSA 226.84, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SLFPVNKYLXEKBK-NYPBNXJUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 685.74, ALogP 1.04, HBA 12, HBD 8, PSA 242.63, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SLFPVNKYLXEKBK-OVSGKPRASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 685.74, ALogP 1.04, HBA 12, HBD 8, PSA 242.63, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5c[nH]cn5)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XDBPGTOUWLQGCG-RKMGSRDVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 636.67, ALogP -0.71, HBA 13, HBD 8, PSA 255.52, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5c[nH]cn5)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XDBPGTOUWLQGCG-ZAEDXQPCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 636.67, ALogP -0.71, HBA 13, HBD 8, PSA 255.52, QED 0.09
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1
InChIKey: HCSMRSHIIKPNAK-LSAVBLLPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to GST-tagged BIR3 domain of XIAP by isothermal titration calorimetry
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.66, ALogP 2.82, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C1CCCCC1
InChIKey: BLJRIUMEKILZNZ-VJBMBRPKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.62, ALogP 2.48, HBA 4, HBD 3, PSA 73.47, QED 0.57
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)nc2)n[nH]1
InChIKey: PNDGEZRNHBDFPU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 326.4, ALogP 2.23, HBA 5, HBD 1, PSA 71.11, QED 0.93
Compound (SMILES): CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NNC1=O
InChIKey: AUNMHWAGSWQKHU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.48, ALogP 3.33, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: CSSVMZXGVYOUCF-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 341.46, ALogP 2.94, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): C[C@H]1CC(=O)NN=C1c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: CSSVMZXGVYOUCF-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 341.46, ALogP 2.94, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)C1CCC(C2)N1
InChIKey: LKNYHWXHAONTOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 352.46, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): CC(C)n1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)C1CCC(C2)N1
InChIKey: LFEAFGOATXWVAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 380.51, ALogP 4.4, HBA 4, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(Cl)c4)ccc31)C1CCC(C2)N1
InChIKey: DCGVXRIATHGRTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 386.9, ALogP 4.01, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)ccc31)C1CCC(C2)N1
InChIKey: WSRBKUJVSSSBNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 420.46, ALogP 4.38, HBA 4, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5ccccc54)ccc31)C1CCC(C2)N1
InChIKey: UBEQSQLTEHXJHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 391.5, ALogP 3.72, HBA 5, HBD 1, PSA 56.03, QED 0.57
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4c[nH]c5ccccc45)ccc31)C1CCC(C2)N1
InChIKey: BESNZYMZQGHFDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 391.5, ALogP 3.84, HBA 4, HBD 2, PSA 66.89, QED 0.55
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)C1CCC(C2)N1
InChIKey: VTQVACSHPOPMES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 391.5, ALogP 3.84, HBA 4, HBD 2, PSA 66.89, QED 0.55
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4csc5ccccc45)ccc31)C1CCC(C2)N1
InChIKey: MEFVQAOSGXKVKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 408.55, ALogP 4.58, HBA 5, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCN(Cc5ccccc5)CC4)ncn3)[nH]c2cc1Cl
InChIKey: RSWAXFJUHZPQHD-QHCPKHFHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP assessed as angiotensin 3 cleavage after 8 mins by LC/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.46, ALogP 5.32, HBA 6, HBD 1, PSA 64.18, QED 0.39
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(F)ccc3c2)[C@H]1C(=O)O
InChIKey: NMMLGUQOAAMDIH-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 346.31, ALogP 0.93, HBA 4, HBD 3, PSA 106.94, QED 0.76
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)ccc3c2)[C@H]1C(=O)O
InChIKey: SIRMMAWSCSENGB-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.22, ALogP 1.55, HBA 4, HBD 3, PSA 106.94, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)ccc3c2)[C@H]1C(=O)O
InChIKey: ZTLAEJCVKCGGDN-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 454.22, ALogP 1.4, HBA 4, HBD 3, PSA 106.94, QED 0.61
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(-c4ccccc4)ccc3c2)[C@H]1C(=O)O
InChIKey: WMGWFXOUJQIMSL-VQTJNVASSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 404.42, ALogP 2.46, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)CCc2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: NBUCTWIXCOYPEG-DLBZAZTESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 356.38, ALogP 1.11, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): O=C(O)c1ccc2cc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)ccc2c1
InChIKey: GOFFUPQTVAPLMS-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.33, ALogP 0.49, HBA 5, HBD 4, PSA 144.24, QED 0.61
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: TVNLKZYBKGEOFT-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 378.38, ALogP 1.04, HBA 4, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(/N=N/c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: OWLCQDZNALVPKV-BQLLGCRXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 382.38, ALogP 2.05, HBA 6, HBD 3, PSA 131.66, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(CCc3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: INAKTDQXBPZAQJ-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 382.42, ALogP 1.42, HBA 4, HBD 3, PSA 106.94, QED 0.7
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Cl)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: IZUWZAUWGBOBHK-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 412.83, ALogP 2.6, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: HUVFBBHRFWAJAA-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: OETACQDMBICFOM-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 504.28, ALogP 2.55, HBA 4, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc4ccccc4cc3c2)[C@H]1C(=O)O
InChIKey: HFLLLNMKIQKDKS-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)O)NCCN1C(=O)c1ccc2c(ccc3ccccc32)c1
InChIKey: IWWXIZOMXGOTPP-MSOLQXFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): N#C[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-CYBMUJFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1C[C@@H]2CC[C@H]1N(CCc1ccccc1)C2)C1CCCCC1
InChIKey: GBQXNBCXOOCMBG-GILAWRQCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.66, ALogP 2.87, HBA 4, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): CCCc1nc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)c[nH]1
InChIKey: MTFZNQTVWIMRLD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 50% plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.49, ALogP 6.56, HBA 6, HBD 3, PSA 130.61, QED 0.18
Compound (SMILES): CCCc1cc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1
InChIKey: QJTJQXIBBHMOBJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 50% plasma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 590.49, ALogP 6.56, HBA 6, HBD 3, PSA 130.61, QED 0.18
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)ncc3c2)ccn1
InChIKey: ZIIWAOIJFYNZSN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSFR1
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 5.22, HBA 6, HBD 2, PSA 89.03, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: BBMDHYVFYVDMCE-HAVVHWLPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 408.55, ALogP 3.36, HBA 8, HBD 1, PSA 72.78, QED 0.53
Compound (SMILES): O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)NCc1ccccc1
InChIKey: KOJLCXXPXQBNIC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.5, ALogP 3.61, HBA 5, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): CC(=O)Oc1ccccc1/C=C(\C)c1noc(-c2ccccc2O)n1
InChIKey: YAOALXVGZHSAND-VAWYXSNFSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 336.35, ALogP 3.93, HBA 6, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): NC(=O)c1ccc(OC2CSC2)cc1
InChIKey: PQLJFXZQTIPLRE-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 209.27, ALogP 1.28, HBA 3, HBD 1, PSA 52.32, QED 0.82
Compound (SMILES): Cc1ccoc1C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: BIMMBLRUJPZUTG-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 388.35, ALogP 5.11, HBA 3, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)Nc2cccs2)[C@@H](OC(=O)Nc2cccs2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: SRAGKCODTHYKPM-UMTXDNHDSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  5605 nM (pChEMBL 5.250999927520752)
Descriptors: MW 669.76, ALogP 3.55, HBA 12, HBD 2, PSA 158.04, QED 0.26
Compound (SMILES): CC(=O)c1ccc(-c2cnc3c(NC=O)cc(-c4ccc(N5CCN(C)CC5)cc4)cn23)cc1
InChIKey: CAEPNUYIVQPENM-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 = 55976 nM (pChEMBL 4.25)
Descriptors: MW 453.55, ALogP 4.19, HBA 6, HBD 1, PSA 69.95, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2sc(=O)n(Cc3cccc(C(F)(F)F)c3)c2C)cc1OC
InChIKey: LLTMUIPFQIJSOX-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35554 nM (pChEMBL 4.448999881744385)
Descriptors: MW 452.45, ALogP 4.55, HBA 6, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): O=C1CCC(=O)c2ccc3c4c(ccc1c24)CC3
InChIKey: DFUIWOPEWSENML-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1565 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.27, ALogP 3.1, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccccc4F)cn23)c1
InChIKey: HRCXMQOVOBAZBV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89203 nM (pChEMBL 4.050000190734863)
Descriptors: MW 373.39, ALogP 4.58, HBA 4, HBD 1, PSA 63.47, QED 0.41
Compound (SMILES): Cc1cc(N2CCCC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: VVBCJANRVIZXGX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): ACh assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  39100 nM (pChEMBL 4.4079999923706055)
Descriptors: MW 212.3, ALogP 3.14, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CCOC(=O)CC(SP1(=S)OCC2(CCCCO2)C(C2CCCCO2)O1)C(=O)OCC
InChIKey: MHIPXVSGXGIRHO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 = 32803 nM (pChEMBL 4.480000019073486)
Descriptors: MW 496.58, ALogP 3.75, HBA 10, HBD 0, PSA 89.52, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)CSC(C)C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: YJOSXSZYQJKVIW-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 427.48, ALogP 3.61, HBA 7, HBD 2, PSA 105.84, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(CN3CCCC3)cc2)cc1
InChIKey: YRFSUOQVFITONK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 312.37, ALogP 3.77, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)c3ncc(-c4cccc(C(F)(F)F)c4)n3c2)c(OC)c1
InChIKey: LJKIFWXNVXNECL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89185 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.44, ALogP 5.66, HBA 5, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
InChIKey: NUPJIGQFXCQJBK-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR33 (wild radish) 
Measurement: IC50 = 4776 nM (pChEMBL 5.320000171661377)
Descriptors: MW 305.33, ALogP 1.22, HBA 5, HBD 2, PSA 100.88, QED 0.85
Compound (SMILES): COc1ccc(/C=C(/C#N)c2nc(-c3ccccc3C)no2)cc1O
InChIKey: NGZBJZPSJZYLFV-ZROIWOOFSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 333.35, ALogP 3.82, HBA 6, HBD 1, PSA 92.17, QED 0.73
Compound (SMILES): CN(CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: QNFSUQPPDZUYLT-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.56, ALogP 3.34, HBA 4, HBD 1, PSA 55.89, QED 0.66
Compound (SMILES): Oc1ccc2c(c1)c1ccccc1c1ncccc21
InChIKey: VYEUJEAFNLIZNN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 245.28, ALogP 4.25, HBA 2, HBD 1, PSA 33.12, QED 0.47
Compound (SMILES): CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
InChIKey: NVGOPFQZYCNLDU-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.67, ALogP 2.95, HBA 4, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): O=C(O)Cn1c(SCCOc2ccccc2)nc2ccccc21
InChIKey: DIFSJPMGIJWIGW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 328.39, ALogP 3.29, HBA 5, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): CN(Cc1cc(Cl)cc(Cl)c1)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1CO
InChIKey: YPSDOYLDQXJDKB-BVSLBCMMSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1638 nM (pChEMBL 5.785999774932861)
Descriptors: MW 458.39, ALogP 4.41, HBA 3, HBD 2, PSA 59.57, QED 0.61
Compound (SMILES): CC1CCCCN1c1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: WAFHVZXPHPIFBG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Assay of luciferase inhibitors in dose Measured in Biochemical System Using Plate Reader - 2078-05_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488894]
Measurement: AC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 327.82, ALogP 3.85, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nnc(S)s2)cc1F
InChIKey: HZTOYBBIWFMUHA-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  54500 nM (pChEMBL 4.263999938964844)
Descriptors: MW 241.32, ALogP 3.02, HBA 5, HBD 2, PSA 37.81, QED 0.79
Compound (SMILES): N#C/C(=C\c1ccccc1)C(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: MCKYPVHVXMZCQX-UKTHLTGXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 372.36, ALogP 1.51, HBA 6, HBD 2, PSA 142.2, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCCO)nc(=O)n1CC2
InChIKey: XGLCEFVSFBTQPQ-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 317.35, ALogP 0.89, HBA 7, HBD 2, PSA 85.61, QED 0.85
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2C[C@H]3CON(C)[C@H]3C[C@H]2c2ccc(N3CCCCC3)cc2)c(C)c1
InChIKey: FUGIXGUQLUYLDT-RNXOBYDBSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 483.68, ALogP 4.6, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): Oc1c(N=Nc2nn[nH]n2)ccc2ccccc12
InChIKey: WTOMASUNAPBPMR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 38940 nM (pChEMBL 4.409999847412109)
Descriptors: MW 240.23, ALogP 2.47, HBA 6, HBD 2, PSA 99.41, QED 0.67
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccc(Cl)cc3s2)oc2ccccc12
InChIKey: KVDZOAHKXPUJJH-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 342.81, ALogP 5.26, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cn3c(-c4ccc(Oc5ccccc5)cc4)cnc3cn2)cc1
InChIKey: FEHWRQTWEMENGY-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.57, ALogP 5.15, HBA 6, HBD 1, PSA 71.76, QED 0.33
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)ccc1OCc1ccccc1
InChIKey: VSOSJUHDGNATRH-XKZIYDEJSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  43870 nM (pChEMBL 4.357999801635742)
Descriptors: MW 442.47, ALogP 4.78, HBA 5, HBD 1, PSA 88.43, QED 0.53
Compound (SMILES): CC1CCCCN1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: WMGVAGPMJDMXOD-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12885.91 nM (pChEMBL 4.889999866485596)
Descriptors: MW 494.68, ALogP 2.29, HBA 6, HBD 1, PSA 90.03, QED 0.63
Compound (SMILES): C=CCn1cc(C(=O)NCCCN(CC)CC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: MNZKJARBCFJABQ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13238.52 nM (pChEMBL 4.877999782562256)
Descriptors: MW 502.68, ALogP 3.07, HBA 6, HBD 1, PSA 91.72, QED 0.38
Compound (SMILES): COCCNc1nc(NCCOc2ccccc2)c2sc(-c3ccccc3)cc2n1
InChIKey: QOAJOMMJORMWKX-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  7860 nM (pChEMBL 5.105000019073486)
Descriptors: MW 420.54, ALogP 4.91, HBA 7, HBD 2, PSA 68.3, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: YEZZUHWXEQCZLW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89191 nM (pChEMBL 4.050000190734863)
Descriptors: MW 450.49, ALogP 4.73, HBA 5, HBD 3, PSA 89.27, QED 0.49
Compound (SMILES): O=C(NCCO)c1cccc(-c2ccc3nncn3c2)c1
InChIKey: BYZAQYUWRSDGBU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 1.12, HBA 5, HBD 2, PSA 79.52, QED 0.75