lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O
InChIKey: OERRCNVYAIESOS-QNYMHJCQSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1666.08
Compound (SMILES): Cc1ccc(Cc2c(C3CC3)[nH]c3nc(N)nn3c2=O)cc1
InChIKey: IHSALFQZDVOKBB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 295.35, ALogP 1.78, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC
InChIKey: GZOFRRZCHGCKMR-BAGYTPMASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 719.7, ALogP 1.58, HBA 11, HBD 7, PSA 280.21, QED 0.04
Compound (SMILES): CCc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1Cl
InChIKey: FUGWOZRGTJZGAQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 442, ALogP 4.77, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): COc1cc([Te]Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: UJOCIUCEXWNXCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 465
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: NTJMHKVENJSOOB-NCQJILTRSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4803.38
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1F
InChIKey: DFIYJQBWWHRCQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 480.78, ALogP 6.04, HBA 4, HBD 1, PSA 72.19, QED 0.36
Compound (SMILES): CN(C)Cc1cccc(-c2cc(-c3ccnn3C3CCC(F)(F)CC3)c3c(N)ncnn23)c1
InChIKey: UHQFQWLHLGRBBU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression of CD86 expression after 18 hrs by FACS analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 451.53, ALogP 4.65, HBA 7, HBD 1, PSA 77.27, QED 0.48
Compound (SMILES): CN(Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)C(C)(C)C
InChIKey: VOJFVKGTRNXOTJ-UHFFFAOYSA-N
Target: SCN1A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.1 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.6, ALogP 5.2, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(N3CCNCC3)cc1c2=O
InChIKey: RPUURHIUQGSCQG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 41630 nM (pChEMBL 4.380000114440918)
Descriptors: MW 350.35, ALogP 1.48, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): CC(=O)Nc1nc(-c2cccc(Cl)c2)cs1
InChIKey: KZZSOJLRLIMWLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.73, ALogP 3.42, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(F)cc3)cccc21
InChIKey: LAEDFNJGIBFTSA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 311.43, ALogP 4.33, HBA 2, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): C=C(Cl)C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CSCC3)c(OC)cc1N(C)CCN(C)C
InChIKey: AXYNJHAQLAXXET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 606.2, ALogP 5.87, HBA 9, HBD 2, PSA 87.55, QED 0.22
Compound (SMILES): CC(c1cn(C)cn1)n1c(NC2(C)CC2)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O
InChIKey: KFEFAUXTDOPDKJ-KWCCSABGSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 457.54, ALogP 3.5, HBA 7, HBD 3, PSA 109.63, QED 0.42
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(O)CCNC[C@H]3O)nc12
InChIKey: OVDMCYNLHNMECD-XMSQKQJNSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 410.52, ALogP 1.96, HBA 8, HBD 5, PSA 106.74, QED 0.41
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(N)(=O)=O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: VVLBKQBEHORLKD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 494.57, ALogP 3.34, HBA 6, HBD 3, PSA 136.28, QED 0.38
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: DDPKNKQENKAOOH-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-tagged human PPARdelta LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 438.91, ALogP 6.62, HBA 5, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): CCCOc1cccc([C@@H](CCN2CCCCC2)NC(=O)c2ccc(-c3ccnc(F)c3)cc2)c1
InChIKey: YZUDADMCWXDLSN-HHHXNRCGSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 475.61, ALogP 6.02, HBA 4, HBD 1, PSA 54.46, QED 0.36
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)NCCc1ccccc1
InChIKey: POAMURKZWBFHRA-PHDGFQFKSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 740.21, ALogP 3.98, HBA 6, HBD 7, PSA 206.79, QED 0.07
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WNWLMMMHXDFXKP-MKFDRYHQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1837.12
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCn3cc(CNc4c5c(nc6cc(Cl)ccc46)CCCC5)nn3)ccc12
InChIKey: XMGXMSRQJGXDFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 2 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 558.08, ALogP 6.63, HBA 8, HBD 1, PSA 95.07, QED 0.15
Compound (SMILES): O=C(NO)c1cc(OCc2ccc(-c3ccccc3)cc2)no1
InChIKey: FOLHDBYQFVVOIS-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human acid sphingomyelinase (His62 to Pro628 residues) using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 310.31, ALogP 3.04, HBA 5, HBD 2, PSA 84.59, QED 0.56
Compound (SMILES): CCC(=O)NCc1cc(C(=O)NCCN2CCC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc(C(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)c1
InChIKey: QRUXDRCXIGZTGT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 1077.39
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Cl)cc3)c1=O)CCOC2
InChIKey: NBBBJPKFOIZWRJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 392.8, ALogP 1.14, HBA 6, HBD 3, PSA 117.86, QED 0.7
Compound (SMILES): CN1CCN(c2ccc3nc4n(c(=O)c3c2)-c2ccccc2C4=O)CC1
InChIKey: XBHJNGFWXQBKPI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 82570 nM (pChEMBL 4.079999923706055)
Descriptors: MW 346.39, ALogP 1.68, HBA 6, HBD 0, PSA 58.44, QED 0.52
Compound (SMILES): CC(C)C[C@H](N[C@H](c1ccccc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: UXYWRPKODJHGIP-LSDHHAIUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 142.99 nM (pChEMBL 6.840000152587891)
Descriptors: MW 353.39, ALogP 3.47, HBA 3, HBD 2, PSA 64.92, QED 0.79
Compound (SMILES): CC(=O)COc1cccc2cc(-c3ccccc3)c(=O)oc12
InChIKey: JSGJSQSRRPTBJS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.31, ALogP 3.43, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCCCN3)[nH]c(=O)c2s1
InChIKey: WLKJMISWXHORCR-JTQLQIEISA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK3/cyclin E1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.4, ALogP 2.5, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3C[C@@H](F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: QCMFYOKICDMTNU-YOEHRIQHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.89, ALogP 3.57, HBA 8, HBD 1, PSA 107.9, QED 0.43
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NCCO)CCCC(C)(C)[C@@H]1CC2
InChIKey: FBRRZGPNECNWQR-KSFYIVLOSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.51, ALogP 3.34, HBA 4, HBD 4, PSA 89.79, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2cccc(Br)c2)=N/OCc2ccccc2)cc1
InChIKey: ODJNOXCBFNKZKO-WEMUOSSPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.44, ALogP 3.57, HBA 5, HBD 2, PSA 110.85, QED 0.31
Compound (SMILES): Cn1c(Nc2cccc(-c3ccc(O)cc3)c2)cc(=O)n(O)c1=O
InChIKey: PEJQTYSZESCDHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 325.32, ALogP 1.9, HBA 7, HBD 3, PSA 96.49, QED 0.64
Compound (SMILES): CC(C)(CO)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: PUXIOPSZYWXPAU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 404.47, ALogP 3.18, HBA 8, HBD 2, PSA 111.97, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)NCc2ccccc2)cc1
InChIKey: DWIGHVPDBUWLCE-NRFANRHFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 517.65, ALogP 1.56, HBA 5, HBD 5, PSA 145.5, QED 0.29
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(F)(F)CC1
InChIKey: LIVLLUXPXNXFRM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 543.02, ALogP 4.55, HBA 8, HBD 1, PSA 89.19, QED 0.38
Compound (SMILES): COc1ccc(CC(/C=C\CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: IJIJUGMZZZKKHK-IPKBDRFQSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 515.65, ALogP 5.59, HBA 5, HBD 1, PSA 68.23, QED 0.34
Compound (SMILES): CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: YGDFRPOOGOLAKC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human full length GCGR transfected in HEK293 cells assessed as reduction in glucagon-induced cAMP response by LANCE TR-FRET assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 523.56, ALogP 6.56, HBA 4, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCOc2ccccc2F)C3)n(C)c1=O
InChIKey: HNKSQDDUIQPGOK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.39, ALogP 0.47, HBA 8, HBD 0, PSA 74.29, QED 0.66
Compound (SMILES): CN1CCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: JQYNBBAXGSXALE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 477.57, ALogP 4.36, HBA 7, HBD 2, PSA 87.97, QED 0.39
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VXBNLKBRBNRBAY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 565.7, ALogP 5.67, HBA 7, HBD 3, PSA 113.34, QED 0.23
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: HMHMCZBAWTUWCU-QRBWNZBVSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using 4-Mu-GlcNAc as substrate measured after 30 mins by fluorescence assay
Measurement: Ki = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 517.6, ALogP 0.09, HBA 9, HBD 5, PSA 148.43, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)n(-c2ccccc2)n1
InChIKey: JYUOBPGRHGIQFD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.61, ALogP 4.89, HBA 8, HBD 1, PSA 90.52, QED 0.38
Compound (SMILES): C[C@H]1SC(N)=N[C@@H]1CC(=O)O
InChIKey: MQFCGOLHKFXDRZ-QWWZWVQMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.22, ALogP 0.28, HBA 4, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): Cc1ccc(O)c2c1CC(C)(C)OC2=O
InChIKey: AIDMPOVRANFQFJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.24, ALogP 2.19, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: JKQCNFFTBAZJHD-SDHPSOSISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 2428.88
Compound (SMILES): COc1ccccc1C1=CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: HMPAJUGZRUZDQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.42, ALogP 2.95, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): COc1cc(O)cc(C)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(cc(O)c(Cl)c1O)C3(C)C
InChIKey: PNVQBZDTHBXLIO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 506.94, ALogP 5.88, HBA 7, HBD 5, PSA 127.45, QED 0.23
Compound (SMILES): CCNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccc1N
InChIKey: OUYSNAWEAJMUBG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Fluor-de-Lys as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 477.87, ALogP 5.74, HBA 4, HBD 3, PSA 93.45, QED 0.39
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@@H]2CC[C@@H](O)C2)cn1
InChIKey: BXIBIRJEIUUHPD-CHWSQXEVSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 342.4, ALogP 2.96, HBA 5, HBD 3, PSA 96.37, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: WCOQIUKZFLWLPR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 442.5, ALogP 1.67, HBA 7, HBD 1, PSA 116.75, QED 0.64
Compound (SMILES): Cn1c(Oc2cccc(-c3cccc(O)c3)c2)cc(=O)n(O)c1=O
InChIKey: UFEDJYDJVNSEBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 326.31, ALogP 1.95, HBA 7, HBD 2, PSA 93.69, QED 0.72
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C(C)(C)C)c2)cn1
InChIKey: CKFSGFBIQDUWKV-RUZDIDTESA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of GST-tagged recombinant human DDR2 expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 102.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 480.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): COc1cc(C#N)cc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: NSBKVFJUTPVWFP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 426.52, ALogP 5.61, HBA 4, HBD 0, PSA 62.56, QED 0.53
Compound (SMILES): CCC(C)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIKey: XFFOBYXWCSCZQG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 5043 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.46, ALogP 4.61, HBA 5, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CSC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCCc2cccs2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WCAOASWHFJKVEK-ZQBYSTTFSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1117.84
Compound (SMILES): Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
InChIKey: OVBPIULPVIDEAO-GFCCVEGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.4, ALogP -0.04, HBA 9, HBD 6, PSA 213.28, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)N3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: AYEUOBANRGNZCV-AZUAARDMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 463.94, ALogP 1.94, HBA 5, HBD 1, PSA 110.01, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCOc2ccc3oc(=O)ccc3c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: AJBTYCBMFBAWKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 545.9, ALogP 5.92, HBA 5, HBD 3, PSA 109.67, QED 0.2
Compound (SMILES): CCCn1nc(C(=O)N(C)C)c2c1CCC(NS(=O)(=O)c1ccc(F)cc1)C2
InChIKey: CQJYGJIRISQNLZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 1.97, HBA 5, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): COc1cc2c(Nc3cccc(O)c3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: LSXUGQZBLRIRJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 488.54, ALogP 5.5, HBA 8, HBD 2, PSA 109.99, QED 0.16
Compound (SMILES): CN1CCc2c(cc(O)c(O)c2Cl)[C@@H](c2ccccc2)C1
InChIKey: OZWXDWVFTIFZHS-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as reversal of Ro 20-1724 mediated decrease in cAMP accumulation after 60 mins by luminescence assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 303.79, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): O=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(F)cc1
InChIKey: LIRGVHIAOLGZJX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.39, ALogP 3.8, HBA 7, HBD 6, PSA 181.97, QED 0.19
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(CCc3ccccc3)c2)cc1
InChIKey: OETCYVILHFTAQU-AREMUKBSSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human full-length N-terminal His-tagged SK2 expressed in baculovirus infected Sf9 insect cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 401.55, ALogP 5.01, HBA 3, HBD 1, PSA 32.7, QED 0.55
Compound (SMILES): N#Cc1ccnc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: DRZSZCLNDDNNIQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.48, ALogP 5, HBA 4, HBD 0, PSA 66.22, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IXKZMODPGURCIN-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311His mutant expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs by DELFIA
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 632.72, ALogP -0.24, HBA 8, HBD 5, PSA 196.87, QED 0.18
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)n2)COC3)cc1NS(C)(=O)=O
InChIKey: RWTCPIMQTSKFFW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.63, ALogP 2.42, HBA 9, HBD 2, PSA 123.11, QED 0.53
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)S(=O)(=O)c3cc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc3-4)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)OC
InChIKey: WPYDPKBUDYKIHW-PCBSYPELSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.0284 nM (pChEMBL 10.550000190734863)
Descriptors: MW 913.07, ALogP 5.68, HBA 12, HBD 4, PSA 227.24, QED 0.12
Compound (SMILES): CN(c1nc2ccc(C(F)(F)F)cc2[nH]1)[C@@H]1CCN(C#N)C1
InChIKey: RLOLPWZMPBNNMD-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 540 nm; Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 309.3, ALogP 2.57, HBA 4, HBD 1, PSA 58.95, QED 0.87
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)Cc1ccccc1
InChIKey: MNYZVYNGYHFJQY-XNFLFYSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 750.8, ALogP 3.94, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): c1nc2c(s1)CCN(CCCCN1CCc3ncsc3CC1)CC2
InChIKey: XWOWUPZMWGTZIJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in dihydrofolate reductase deficient CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 362.57, ALogP 2.88, HBA 6, HBD 0, PSA 32.26, QED 0.77
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(OC3CCCCC3)c3ccccc23)ccc1F
InChIKey: COEKSPVJXDPCRD-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP5 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 443.5, ALogP 5.19, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): COC(=O)c1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: BDVURBMTGGKNAL-NEPQHZLESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human full length SGLT1 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 440.9, ALogP 1.96, HBA 8, HBD 3, PSA 105.45, QED 0.63
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XYELHMUZUMBCJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.53, ALogP 4.65, HBA 3, HBD 2, PSA 72.2, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: QVBWDKHYJDQLLJ-ZYYPMGICSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 4155.87
Compound (SMILES): COC(=O)C1=C(C(C)(C)C)NC(=S)N[C@H]1/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: QIKTXBKZPODYGO-RSPDNQDQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 2.93, HBA 5, HBD 2, PSA 93.5, QED 0.36
Compound (SMILES): CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)C(=O)NS(C)(=O)=O
InChIKey: MLTBTTKMLADUFF-GZIHESCCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 547.63, ALogP 0.35, HBA 9, HBD 5, PSA 165.5, QED 0.34
Compound (SMILES): O=C1C(O)=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIKey: AAGUTQXRQQTPPA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 333.26, ALogP 3.97, HBA 4, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1F)c1c(-c2ccccc2)[nH]c2c(F)cccc12
InChIKey: NMKQUXIRXOZOAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.38, ALogP 5.52, HBA 2, HBD 1, PSA 58.93, QED 0.37
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2cccnc21
InChIKey: XCLPUCIBZGBWJW-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.73
Compound (SMILES): C[C@@H]1CC[C@@H](c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)C1
InChIKey: LSTKSEATDGHIEL-CHWSQXEVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.48, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.91
Compound (SMILES): CCOC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O
InChIKey: ZNAULGVROLOSBS-QMMMGPOBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by fluorescence spectrum analysis
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 269.25, ALogP -0.25, HBA 6, HBD 4, PSA 116.09, QED 0.43
Compound (SMILES): Cc1cccc(-c2cn(Cc3ccc(-c4cn[nH]c4)cc3)nn2)c1
InChIKey: USFUHWQRVTVWKY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 46.39 nM (pChEMBL 7.329999923706055)
Descriptors: MW 315.38, ALogP 3.69, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: BMNAQZUHUCUJPC-KKMHQJMBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1794.09
Compound (SMILES): CCc1cc(Oc2ccc(CC(N)=O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: TUODJUIJHBHOTI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 367.84, ALogP 4.18, HBA 4, HBD 1, PSA 78.1, QED 0.71
Compound (SMILES): CCCCN(c1nc2ccccc2o1)C(CC)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PFEPVQJOFADWCF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 452.56, ALogP 6.43, HBA 6, HBD 1, PSA 83.73, QED 0.28
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1)S(C)(=O)=O
InChIKey: MZQZXAIMFGEKBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 540.72, ALogP 3.53, HBA 8, HBD 1, PSA 94.66, QED 0.4
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O
InChIKey: SZMJCJJLEUHUGG-DAXSKMNVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.18, ALogP 2.97, HBA 5, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: DZABBYYPQHZLHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 474.94, ALogP 1.56, HBA 6, HBD 3, PSA 160.7, QED 0.46