lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC/C(CC)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: XDIMBGKMUKQRGU-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 346.46, ALogP 5.48, HBA 6, HBD 1, PSA 80.42, QED 0.28
Compound (SMILES): Cc1c(O)ccc2c(-c3ccccc3F)cc(=O)oc12
InChIKey: LCZACLZVLKNNIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.26, ALogP 3.61, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): NC(=O)c1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1
InChIKey: WKDGTLAIOANTRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.86, ALogP 4.39, HBA 5, HBD 3, PSA 109.58, QED 0.46
Compound (SMILES): O=C(c1ccc(-c2c(F)cccc2F)o1)N1CCc2ccccc2C1
InChIKey: LPTLGUHUIXKOFZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 89200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 339.34, ALogP 4.42, HBA 2, HBD 0, PSA 33.45, QED 0.69
Compound (SMILES): CC(C)[C@@H](C[Se]c1ccc(S(N)(=O)=O)cc1)NC(=O)OC(C)(C)C
InChIKey: AJNVGBZBUAPODT-CQSZACIVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.42
Compound (SMILES): C[C@@]12CCC(=O)[C@@](C)(CO)[C@H]1CC[C@]1(CO1)[C@H]2C/C=C1/C(=O)OC[C@H]1O
InChIKey: NITYKTLXNRKUDC-JFHRSRFMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.44, ALogP 1.38, HBA 6, HBD 2, PSA 96.36, QED 0.45
Compound (SMILES): CC(C)N(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: ZFANCJCWUTYTKS-GAXVQCDJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 499.74, ALogP 7.21, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1ccco1
InChIKey: YAJYHSWMWVOLHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.55, ALogP 5.26, HBA 4, HBD 1, PSA 48.72, QED 0.49
Compound (SMILES): FCC[C@H]1Cc2ccccc2C2(CCC(NC3CCc4ccccc4CC3)CC2)O1
InChIKey: KGMAZVVKTTWYSV-MVAOMIMOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 407.57, ALogP 5.66, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): N#Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIKey: VWDBOWHYYMADQM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 387.45, ALogP 2.07, HBA 8, HBD 3, PSA 150.44, QED 0.61
Compound (SMILES): COc1ccc(NC2(c3ccc(F)cc3)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc1
InChIKey: ZHENJTIZENPFCZ-MOHJPFBDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 458.53, ALogP 5.39, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): Cc1cccc(C2NC(=S)Nc3nc4c(c(N)c32)CCCC4)c1
InChIKey: GYRQOPMYAYOUMX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 324.45, ALogP 3.24, HBA 3, HBD 3, PSA 62.97, QED 0.7
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCc1ccccc1N1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: ZWJBNIUMDHJVDD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki = 250.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 538.65, ALogP 4.38, HBA 8, HBD 3, PSA 97.1, QED 0.34
Compound (SMILES): CCc1cc(CCC(=O)O)ccc1OCc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F
InChIKey: RJFBDXGPGRXPCF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 469.91, ALogP 6.64, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): Cl.N[C@H]1[C@H]2Cc3ccccc3[C@@H]12
InChIKey: WGFSSSLTLSNEQC-JYNKJOSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 145.2, ALogP 1.28, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccn3)cc2)[C@H]1NC(C)=O
InChIKey: JBRWNWAJIMOBAB-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 869.3 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.54, ALogP 2.82, HBA 6, HBD 3, PSA 105.48, QED 0.52
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccc(F)cc2Cl)CC1
InChIKey: ZNGGAXKXYRKQDN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.83, ALogP 2.24, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CN1C(C(=O)N/N=C/c2ccccc2)=C(O)c2ccccc2S1(=O)=O
InChIKey: NVPQWLKADLGKTF-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 357.39, ALogP 1.7, HBA 5, HBD 2, PSA 99.07, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: VZGWNSNZYLKVEB-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM1 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.56, ALogP 2.05, HBA 7, HBD 2, PSA 90.46, QED 0.65
Compound (SMILES): N#C[Se]Cc1ccc(S(N)(=O)=O)cc1
InChIKey: QNFMFKYMWUBWDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 275.19
Compound (SMILES): COc1cc(-n2cc(CN3CCNCC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: VALNJAQHJPYEAK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 598.13, ALogP 3.79, HBA 12, HBD 3, PSA 139.19, QED 0.25
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4nc(N)ncc4c3)=CC[C@@H]12
InChIKey: AZKROHLZVCIHSX-HQKQBNOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.58, ALogP 5.53, HBA 4, HBD 2, PSA 72.03, QED 0.6
Compound (SMILES): CCCCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: CZMINFMVXRJOMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 336.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: VGYSVPWGQZMOBR-JHHHDHOMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 973.15, ALogP -1.91, HBA 11, HBD 11, PSA 340.44, QED 0.05
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIKey: DRKMWYDJBBRCCQ-PIXQIBFHSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 553.72, ALogP 2.7, HBA 7, HBD 2, PSA 81.17, QED 0.55
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccco5)[nH]c4c3)nc12
InChIKey: NINUDVMDTLNUPV-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.35, ALogP 3.54, HBA 6, HBD 1, PSA 84.9, QED 0.53
Compound (SMILES): CN1Cc2cccc(N3CCNCC3)c2C[C@@H]1CN(C)[C@H]1CCCc2cccnc21
InChIKey: PFWFUYAAXGHWMV-QPPBQGQZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.59, ALogP 2.86, HBA 5, HBD 1, PSA 34.64, QED 0.85
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc(C(F)(F)F)cc3)cc21
InChIKey: GVJYFMWJKNXCKE-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 352.15
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: ORZXORNJEQILRH-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 614.94, ALogP 7.12, HBA 7, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: PNJRNTPHIQUHQO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 945.9 nM (pChEMBL 6.019999980926514)
Descriptors: MW 581.12, ALogP 7.83, HBA 6, HBD 3, PSA 95.32, QED 0.16
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: IUMRIDAXKLGCQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 277.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 361.39, ALogP -0.63, HBA 8, HBD 3, PSA 158.88, QED 0.55
Compound (SMILES): Cc1ccc(CN(C)C[C@H]2Cc3c(cccc3N3CCNCC3)CN2)nc1
InChIKey: RULCBINUQVNOQP-HXUWFJFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.53, ALogP 1.95, HBA 5, HBD 2, PSA 43.43, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(CNC2CC2c2ccccc2)cc1)NO
InChIKey: VXQPRRASCRGURZ-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using beetle luciferin as substrate by MAO-Glo assay
Measurement: IC50 = 39410 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.38, ALogP 2.85, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): O[C@H](CCN1CCc2onc(-c3ccc(F)c(F)c3)c2C1)c1ccccc1
InChIKey: UOQWCQXOZFZJSX-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 370.4, ALogP 4.1, HBA 4, HBD 1, PSA 49.5, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1cccnc1
InChIKey: FGVWMVPACIUGMM-HWKANZROSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation by thioflavin T-based fluorometric assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.25, ALogP 2.39, HBA 4, HBD 2, PSA 70.42, QED 0.49
Compound (SMILES): COc1cc(NC2(c3cccc(Cl)c3)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc(OC)c1OC
InChIKey: DZTIBENBOYDOHT-HAHDFKILSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 535.04, ALogP 5.92, HBA 6, HBD 1, PSA 77.1, QED 0.3
Compound (SMILES): CCC(=O)Nc1cc(Br)ccc1-c1nnn[nH]1
InChIKey: OXCMYWBQQNTGHO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 296.13, ALogP 1.98, HBA 4, HBD 2, PSA 83.56, QED 0.91
Compound (SMILES): Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChIKey: XLFKECRRMPOAQS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1200.47 nM (pChEMBL 5.920000076293945)
Descriptors: MW 295.85, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(OCCCN6CCOCC6)c(F)c5)CC4)cc3)cc2n1
InChIKey: NGMUSZNPHAOCTB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 584.65, ALogP 4.48, HBA 8, HBD 3, PSA 131.7, QED 0.18
Compound (SMILES): Cn1c(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cccc1=O
InChIKey: CEXGJBJPUFDWAH-FBSWEULCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): C/C(=C/CN)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: KDSKMOVNVSMORM-CWHOZVNYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC as substrate preincubated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 376.55, ALogP 3.38, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC5CCCC5)ccc43)nc2N1c1ccn(C)n1
InChIKey: BTDUDLNWZXNLKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 5491 nM (pChEMBL 5.260000228881836)
Descriptors: MW 498.59, ALogP 3.72, HBA 8, HBD 1, PSA 101.18, QED 0.45
Compound (SMILES): Oc1cccc(CNCc2ccncc2)c1
InChIKey: RSXSJMSASXLVOY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY64
Assay: Antagonist activity at human GLUT8 expressed in HEK293 cells transfected with GLUT1 shRNA assessed as inhibition of [3H]2-deoxy-D-glucose uptake preincubated for 5 mins followed by [3H]2-deoxy-D-glucose addition and measured after 6 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.27, ALogP 2.08, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): CN1CCCCC(C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: FCCLWZIWIOWYDS-XIAJTGEISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 444.58, ALogP 3.42, HBA 4, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: IUXSJCVNRIERFU-HSZRJFAPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 449.58, ALogP 2.9, HBA 4, HBD 1, PSA 83.71, QED 0.63
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: IPPHKCUJDOGCBI-JHHHDHOMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 945.14, ALogP -1.83, HBA 11, HBD 11, PSA 323.37, QED 0.06
Compound (SMILES): Cl.Cl.NCC#Cc1cnccc1-c1ccccc1
InChIKey: WCLMFPHUQXVXGR-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 208.26, ALogP 2.06, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): C#CCN(Cc1ccccc1)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: VXEHORLRDPINAI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.53, ALogP 2.6, HBA 6, HBD 2, PSA 70.9, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)nc[nH]c3c2)cc1)C1(C(=O)Nc2cccc(C(F)(F)F)c2)CCC1
InChIKey: OGKWTSFTGHKPIC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 93.36 nM (pChEMBL 7.03000020980835)
Descriptors: MW 506.48, ALogP 5.36, HBA 4, HBD 3, PSA 103.95, QED 0.32
Compound (SMILES): CC1=C(c2cccc(O)c2)[C@H](c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: JPFFAEPFVTWVBI-WMUWJOOSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Breast Cancer Cell Viability Assay: MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension (640 cells) was added to each well of a 384 well plate, and the cells were incubated overnight to allow the cells to adhere. The following day a 10 point, serial 1:5 dilution of each compound was added to the cells in 16 μL at a final concentration ranging from 10-0.000005 μM. After 5 days' compound exposure, 16 μL of CellTiter-GLo (Promega, Madison Wis.) was added to the cells, and the relative luminescence units (RLUs) of each well were determined. CellTiter-Glo added to 32 μL of medium without cells was used to obtain a background value. The Percent viability of each sample was determined as follows: (RLU sample−RLU background/RLU untreated cells−RLU background)×100=% viability. % Viability relative to Fulvestrant is calculated as follows: 100−{100*[(100−% viability of Example)/(100−% viability of Fulvestrant)]}.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): COc1ccc(-c2cc3cc(C4Nc5ccccc5C(=O)N4C)cc(C)c3oc2=O)cc1
InChIKey: RWDKPYFVKVENAZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 10.59 nM (pChEMBL 7.96999979019165)
Descriptors: MW 426.47, ALogP 4.97, HBA 5, HBD 1, PSA 71.78, QED 0.47
Compound (SMILES): COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1Cl
InChIKey: CEQAJYFDDUETNM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.74, ALogP 4.83, HBA 4, HBD 0, PSA 39.42, QED 0.6
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)s1
InChIKey: NRGDYMQEWRNYAO-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 267.36, ALogP 3.33, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): Cc1ccc(C(CCNC(C)c2ccc(Cl)cc2)c2ccco2)cc1
InChIKey: PEGLORYKIOVUDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 353.89, ALogP 6.11, HBA 2, HBD 1, PSA 25.17, QED 0.55
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: JFVYUMCLAOMZHX-CYBMUJFWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 378.41, ALogP 3.8, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): COc1ccc(N2CCc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3C2)cn1
InChIKey: OIOYVDSYQKIHGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidyl inositol as substrate measured after 30 mins by Alexa Fluor647-labelled ADP tracer based TR-FRET assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 472.55, ALogP 2.41, HBA 7, HBD 0, PSA 91.76, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1)C(F)F
InChIKey: WITZLNUQRNWZDI-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 415.61, ALogP 5.03, HBA 3, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): COc1ccc(Nc2nc(-c3ccncc3)nc3ccc([N+](=O)[O-])cc23)cc1
InChIKey: JJRVFFACHAQQKO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells overexpressing BCRP assessed as enhancement of SN-38-induced cytotoxicity incubated for 72 hrs by MTT assay
Measurement: EC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 373.37, ALogP 4.35, HBA 7, HBD 1, PSA 103.07, QED 0.41
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: CXCDEWIEWDHXKL-YTFMROOWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 483.57, ALogP 5.95, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): CCc1ccc(OCCCCCCOc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: SMZKYNIJVSJQHD-QQTULTPQSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.63, ALogP 5.94, HBA 5, HBD 0, PSA 51.13, QED 0.3
Compound (SMILES): O=C(Nc1cc(Cl)nc(Cl)c1)OCCCCCNCc1c[nH]c2ccccc12
InChIKey: DSFLCZDOVKMNEJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 421.33, ALogP 5.38, HBA 4, HBD 3, PSA 79.04, QED 0.32
Compound (SMILES): Oc1cccc(-c2cncn2Cc2cc3cc(F)ccc3[nH]2)c1
InChIKey: PZMSFDYEFUPXDS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 307.33, ALogP 3.92, HBA 3, HBD 2, PSA 53.84, QED 0.6
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCCCC1)C(=O)O
InChIKey: FKSWJLRIKQYTFH-IUCAKERBSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 245.27, ALogP 0.45, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)n1
InChIKey: OSUPNTUMBGPMEA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 73.43 nM (pChEMBL 7.130000114440918)
Descriptors: MW 414.51, ALogP 5.81, HBA 3, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CC(COc1ccn(-c2ccc(F)cc2)c(=O)c1)Oc1ccccc1
InChIKey: AUMJXOXUSGIUCB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccc(Br)cc2CN(CC(N)=O)C1=O
InChIKey: ODHLFHOOFUSWAE-VXNXHJTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-type opioid receptor in mouse vas deferens assessed as inhibition of electrically stimulated contractions
Measurement: IC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 659.59, ALogP -0.06, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: MGCVSDUNYUBXNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 314.18
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: QADIHDGYZDXXBY-PLXFJCCSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 564.71, ALogP 3.99, HBA 7, HBD 4, PSA 137.32, QED 0.23
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1OC(C)=O
InChIKey: SCPKTCVWVMYYAV-OAOWXZOTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 504.74
Compound (SMILES): COc1cc(CNCCC2=CCCCC2)ccc1OCc1ccccc1
InChIKey: RBVCWAULFGDWPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.49, ALogP 5.25, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): Cc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: JNFVNWDQFKSBOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 280.38, ALogP 2.68, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: AAUMZZJEGXJINE-YQTLIQRNSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 3698.45
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCC(=O)N[C@H](CCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: QWRCJYXCNVLMHJ-LORDJDONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human DOR expressed in CHO cell membranes after 80 mins by scintillation counting analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1244.42
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(OC)cc3OC)n2)s1
InChIKey: FYSLUTGZWHZPCX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.44, ALogP 3.71, HBA 8, HBD 2, PSA 81.19, QED 0.7
Compound (SMILES): O=c1nc(OCCOc2ccccc2)ccn1-c1ccc(F)cc1
InChIKey: YLCJWEXUPWDLAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.33, ALogP 2.83, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): CCOC(=O)CN(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)S(=O)(=O)c1cc(N2CCOCC2)cnc1OC
InChIKey: HIPAUGRGWMYAIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 670.81, ALogP 3.41, HBA 11, HBD 0, PSA 117.64, QED 0.26
Compound (SMILES): C=C(C)[C@@H]1CCC(C)(O)C([Se]c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: QWLCRIPOQCRMKJ-UWTIGNOOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 388.39
Compound (SMILES): CN(C)CCNC(=O)[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: KXYMOVSEAHKZNO-FPOVZHCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.49, ALogP 2.28, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(N3CCNCC3)cc2)c2ccsc2n1
InChIKey: FHYSIHGDJOWCFJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by Hotspot assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 434.53, ALogP 3.13, HBA 8, HBD 4, PSA 110.86, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)cc1
InChIKey: VKOFOXNLTIKFHE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 193.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc2ccccc12)NNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VNDYJIAVQNOQLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 670.2, ALogP 3.98, HBA 10, HBD 5, PSA 207.44, QED 0.06
Compound (SMILES): CC(C)(C)c1nc(CN2CCN(Cc3ccccn3)CC2)cs1
InChIKey: IWGYSGOGENBEPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.5, ALogP 3.15, HBA 5, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(C(=O)NC2CC2)nn2c1OCC(F)C2
InChIKey: GRFHQTKEAOBDST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full length human PDE4A3
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 349.79, ALogP 3.13, HBA 4, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OC)c2)cs1)C1CCCCC1
InChIKey: LCQFGFLQFLFDST-RTFZILSDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of recombinant human His-tagged XIAP (Asn252 to Thr356 residues) expressed in Escherichia coli by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 512.68, ALogP 3.72, HBA 7, HBD 2, PSA 100.63, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2coc3ccccc23)C(=O)O1
InChIKey: PKUWFMAWUYFHHA-JYRVWZFOSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 11.67 nM (pChEMBL 7.929999828338623)
Descriptors: MW 358.39, ALogP 3.08, HBA 6, HBD 1, PSA 85.97, QED 0.67
Compound (SMILES): CC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: GRICKQQNBMVHCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 233.18, ALogP 1.9, HBA 5, HBD 0, PSA 90.42, QED 0.34
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(N(C)CCN(C)C)nc5)cc4c32)C1
InChIKey: MQJREHKCWPKIQP-HDICACEKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 478.57, ALogP 3.44, HBA 8, HBD 0, PSA 68.42, QED 0.41
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC)ccc43)nc2N1c1ccn(C)n1
InChIKey: IHGSFRGRMMGZRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 2.41, HBA 8, HBD 1, PSA 101.18, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(-n2ccnc2)cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: FWZDXKJQVHZWPV-AFUMVMLFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 403.49, ALogP 2.59, HBA 6, HBD 2, PSA 82.75, QED 0.49
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: UDRCHZMTVKQTAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 = 11.94 nM (pChEMBL 7.920000076293945)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2F)c1
InChIKey: LWEGDYUZESKLIU-OYRHEFFESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 585.7, ALogP 3.93, HBA 9, HBD 1, PSA 106.12, QED 0.4
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)O[C@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UYMUWOSGPSGFAU-KZZMTEEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in HEK293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: IVMDIDRARXJLRE-JOCHJYFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 463.56, ALogP 2.54, HBA 4, HBD 1, PSA 100.78, QED 0.63
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@H](C)C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QUTHGGAQPYAKKU-KYQLBWAOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Anhui/2005(H5N1) neuraminidase using MUNANA as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 24440 nM (pChEMBL 4.610000133514404)
Descriptors: MW 355.44, ALogP 0.31, HBA 5, HBD 4, PSA 130.75, QED 0.5
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1F
InChIKey: VEKPUFJACSQBMV-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of TRPA1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.3, ALogP 2.18, HBA 6, HBD 2, PSA 110.86, QED 0.71