lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1
InChIKey: YIGQSLKUNKHIBI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human FAK/PTK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-32P]ATP
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.53, ALogP 4.29, HBA 7, HBD 3, PSA 87.33, QED 0.55
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
InChIKey: BTSWVMKKTISTTJ-QFIPXVFZSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 460.58, ALogP 3.62, HBA 7, HBD 0, PSA 68.42, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1
InChIKey: XIEWFMKZXISGKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 338.34, ALogP 3.67, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: PKYTUNOJNVZRHO-POAYWABDSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 902.05, ALogP 4.43, HBA 8, HBD 4, PSA 169.91, QED 0.17
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12
InChIKey: CGVCVEZDFSKMOM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 615.63, ALogP 7.15, HBA 9, HBD 1, PSA 107.15, QED 0.21
Compound (SMILES): Cc1ccc(O)c(/N=C/c2coc3ccc(Br)cc3c2=O)c1
InChIKey: SLNSAFGZJIKQSK-UFWORHAWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.19, ALogP 4.32, HBA 4, HBD 1, PSA 62.8, QED 0.69
Compound (SMILES): O=C(ON1C(=O)CCC1=O)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: FNIBKVOGYHDUDM-UOIKSKOESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using fluorogenic arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 384.37, ALogP 1.86, HBA 6, HBD 0, PSA 84.74, QED 0.75
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCC(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: QMDFSQGQWLNBSX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha production preincubated for 1 hr followed by LPS/TPA stimulation for 24 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.54, ALogP 2.36, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3CCC[C@]3(CO)C(=O)NO)cc2)c2ccccc2n1
InChIKey: UEENKGXFIFYKRN-ILBGXUMGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 499.59, ALogP 2.78, HBA 7, HBD 3, PSA 129.06, QED 0.32
Compound (SMILES): Cl.O=C(O)[C@H]1NCC[C@@H]1c1cccc(Cl)c1
InChIKey: PKKNPVKIMCGTHK-UXQCFNEQSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-KA from recombinant homomeric rat GluK2 (V,C,R)a receptor expressed in baculovirus infected Sf9 insect cell membranes by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 225.68, ALogP 1.87, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccc(COc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2)cn1
InChIKey: SZQABRYIHGNCIB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.45, ALogP 5.35, HBA 6, HBD 0, PSA 61.54, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3CCN(CCO)CC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: DOHWRPLJKFZNPW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 514.6, ALogP 1.59, HBA 8, HBD 4, PSA 141.09, QED 0.25
Compound (SMILES): COc1cccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)c1
InChIKey: FXDHXSDKRXMBJF-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 407.52, ALogP 3.43, HBA 6, HBD 3, PSA 107.67, QED 0.6
Compound (SMILES): N#Cc1ccc2c(c1)CCNC2
InChIKey: RKWNQODBLXZUES-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 158.2, ALogP 1.2, HBA 2, HBD 1, PSA 35.82, QED 0.62
Compound (SMILES): Cc1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: OMACILFJGNDXGD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.5, ALogP 5.07, HBA 5, HBD 2, PSA 54.77, QED 0.52
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
InChIKey: OJOIFEWZZYPZND-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 314.35, ALogP 4.14, HBA 5, HBD 2, PSA 70.93, QED 0.56
Compound (SMILES): Cc1ccc(Oc2cc(C)nc(C(=O)Nc3ccc(F)cn3)c2)cn1
InChIKey: JQYLWGYCOKYSSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.34, ALogP 3.67, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3ccc(C(F)(F)F)cc32)c1
InChIKey: CKKRFLLAKZDTGH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 321.3, ALogP 3.67, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4cccc(C(F)(F)F)c4)cs3)cc2)no1
InChIKey: QNQOQMJGGNKMLR-FERBBOLQSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human SPHK2 at using sphingosine as substrate after 30 mins in presence of gamma-[32P]-ATP by liquid scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.55, ALogP 5.52, HBA 7, HBD 3, PSA 116.95, QED 0.23
Compound (SMILES): COc1ccc(CC2SC(=S)NC2=O)c(OC)c1
InChIKey: VFBHENTYUHYMTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 at +9, +10 and +11 charge states for protein to compound complex after 10 mins by nanoESI-MS method
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 283.37, ALogP 1.76, HBA 5, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CC(=O)NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O
InChIKey: IMRSTDFUKUOPIU-NFAWXSAZSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.78, ALogP -0.3, HBA 5, HBD 4, PSA 107.89, QED 0.59
Compound (SMILES): C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O
InChIKey: UBVAEGUKNXDROT-OYHNWAKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 418.44, ALogP 4.35, HBA 4, HBD 1, PSA 81.86, QED 0.69
Compound (SMILES): N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: DLZJFUWJIGTHDZ-DOMZBBRYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cell membranes
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 309.37, ALogP 2.98, HBA 5, HBD 2, PSA 96.73, QED 0.91
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2O)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: PJNHKVJGOPOFAP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.43, ALogP 4.02, HBA 3, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccc(Cl)c4)cc23)CC[C@]1(C)N
InChIKey: CKMCHFATUIBECF-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 411.94, ALogP 4.07, HBA 5, HBD 3, PSA 98.44, QED 0.6
Compound (SMILES): Cc1ncc(F)cc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIKey: RMAOZJWPQJSLBK-SZNDQCEHSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalpha (1 to 76)-NTF as substrate after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.49, ALogP 2.31, HBA 5, HBD 2, PSA 94.64, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: VNADJTWHOAMTLY-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of CDK19/Cyclin-C (unknown origin) in presence of [gamma33P]ATP by radiometric method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 450.55, ALogP 3.7, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc([N+](=O)[O-])c1)B(O)O
InChIKey: SMGNGRYRRIESHG-PMACEKPBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.31
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNCC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: ATUPUATUNBUOBZ-IZLXSDGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.7, ALogP 3.84, HBA 5, HBD 3, PSA 52.22, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3COC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: WTMKIMQKVABCPL-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 471.54, ALogP 2.26, HBA 7, HBD 2, PSA 118.06, QED 0.4
Compound (SMILES): CC(C)(C)CN1CCC(NC(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)CC1
InChIKey: RBANKGXIRGNBSA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 375.45, ALogP 2.04, HBA 4, HBD 3, PSA 104.11, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3cnc(SC)[nH]3)ccn2)c1
InChIKey: AHLKYGXOMWXBQT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 381.46, ALogP 4.07, HBA 6, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccnc(O)c1)C(=O)O
InChIKey: AFPAAPCKUXCHGN-BYDSUWOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 290.21, ALogP -0.15, HBA 6, HBD 5, PSA 153.97, QED 0.45
Compound (SMILES): CC[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1
InChIKey: BDWUEWMICRZPSU-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.92, ALogP 3.45, HBA 6, HBD 3, PSA 98.83, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1)n1cnc2ccccc21
InChIKey: MLJHYHUNSXTKHV-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of acid ceramidase in human A375 cells using fluorogenic substrate Rbm-14-12 preincubated for 2 hrs followed by substrate addition measured after 3 hrs by fluorogenic assay
Measurement: IC50 = 1061.5 nM (pChEMBL 5.96999979019165)
Descriptors: MW 251.29, ALogP 2.79, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): Cc1n[nH]c(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)OC3(C)C)c1Cl
InChIKey: YSRXUGCRXKONTJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.9, ALogP 3.37, HBA 5, HBD 3, PSA 110.1, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1N1CCOCC1)c1cccc(-c2ccccn2)c1
InChIKey: AFULOBBVYHAEMW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.43, ALogP 4.86, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-c3cccc(OC)c3)c2)c1
InChIKey: ACAPPVZXNGABBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes after 30 mins
Measurement: Ki = 96.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 348.4, ALogP 4.39, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cc(C(F)(F)F)ccc3Cl)ccc2-c2nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: MZCFCEPZKKMJOT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 528.92, ALogP 7.19, HBA 4, HBD 1, PSA 85.49, QED 0.26
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: GKEXFTYZBKRSDO-BHGWPJFGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Competitive inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 504.42, ALogP 6.09, HBA 8, HBD 2, PSA 92.41, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(COC(=O)c3cc4ccccc4oc3=O)cc2-c2ccc(F)cc2)cc1
InChIKey: CJCPRVUKZFMQGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 519.51, ALogP 3.79, HBA 8, HBD 1, PSA 134.49, QED 0.27
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/c2ncccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1
InChIKey: UHPDTIJGDATFHO-WUKNDPDISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by kinetic fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.6, ALogP 3.49, HBA 5, HBD 2, PSA 105.39, QED 0.38
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1coc(C(=O)O)c1)C(=O)O
InChIKey: BIAILNXDSFKQIR-UOQJWNSWSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 307.19, ALogP 0.04, HBA 6, HBD 5, PSA 171.29, QED 0.44
Compound (SMILES): CCCCC(NC(=O)[C@H](CCCCN)NC(=O)C(CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: RBGIHHXKQYNDID-KYTHNXIKSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1436.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: KXASZLBNHBWBNY-TVCBIGKASA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1382.6
Compound (SMILES): CCc1ccc(-n2cccc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: MIFGUTPPBHDEIL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.48, ALogP 5.25, HBA 3, HBD 1, PSA 51.46, QED 0.58
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3ccccc3)CC2)CC1
InChIKey: FOCNVWPMXDBALZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 464.64, ALogP 3.85, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: HNPNPALDKYQDFB-HPDRQMROSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1227.43
Compound (SMILES): Clc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: FFYSXJWQSSBECR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 230.66, ALogP 2.44, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)[C@@H](C)[C@H]3C)nccc2cc1C(N)=O
InChIKey: LJNLHXYPMKVXJQ-ISTVAULSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 2836 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.38, ALogP 1.49, HBA 5, HBD 2, PSA 103.54, QED 0.86
Compound (SMILES): Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc([C@H]3CNCCC3(F)F)n2)n1
InChIKey: OIZRMKSUYVZCDN-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 407.43, ALogP 3.29, HBA 7, HBD 1, PSA 81.41, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCN(C)CC3)n2)n[nH]1
InChIKey: DQEFDSYVRUPKNF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 448.54, ALogP 2.49, HBA 9, HBD 4, PSA 126.99, QED 0.43
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCc3ccccn3)c(Cl)cc21
InChIKey: GOMLCADQIDHADZ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 348.74, ALogP 2.7, HBA 6, HBD 1, PSA 94.56, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3C)cc1C(N)=O)C2.[Br-]
InChIKey: ALDUTPHPQQCBII-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 431.51, ALogP 3.04, HBA 4, HBD 1, PSA 82.5, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2ccc3[nH]cnc3c2)cc1)NO
InChIKey: SZQAXLMTYSULKA-VMPITWQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 350.38, ALogP 2.05, HBA 4, HBD 4, PSA 107.11, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: MTNUEGLJXSGOLS-AGGMCKPSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1834.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)O
InChIKey: HWONCQFYVPJQAU-JVHWHSFSSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of p53 binding to MDMX (unknown origin) after 30 mins by SPR analysis
Measurement: Kd = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1441.6
Compound (SMILES): NC(=O)c1cnc(N(CCO)[C@H]2CCCNC2)c2cc(-c3ccccc3)sc12
InChIKey: BQBJXHAMNNFKEE-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 396.52, ALogP 2.61, HBA 6, HBD 3, PSA 91.48, QED 0.6
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccco4)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: DWGXWHDMMGTNIT-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 458.52, ALogP 3.31, HBA 7, HBD 1, PSA 100.26, QED 0.45
Compound (SMILES): Cc1cc(Nc2nccc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)ncn1
InChIKey: YFSPSGACYXXNNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.24, ALogP 4.65, HBA 6, HBD 2, PSA 103.17, QED 0.52
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1OC2
InChIKey: RVQWHBDNQHKJEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 618.66, ALogP 5.21, HBA 8, HBD 3, PSA 109, QED 0.25
Compound (SMILES): Cc1cc(Oc2cnc(C3CC3)nc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: PVQVLUXDXQETGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.37, ALogP 3.64, HBA 6, HBD 1, PSA 89.89, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1
InChIKey: FNCXDCCNGFASCI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 441.49, ALogP 3.09, HBA 8, HBD 3, PSA 140.2, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: HWYRJARYGAZROB-IFLLZMBLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1045.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCOCC3=O)cc1)CN2C(=O)Cc1ccc(Cl)cc1
InChIKey: SKFDSULSEOUCON-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 505.96, ALogP 3.91, HBA 5, HBD 0, PSA 79.39, QED 0.53
Compound (SMILES): c1ccc(CNCCC2CC3OC(Cc4ccccc43)O2)cc1
InChIKey: YRNWXKJBEDTEMD-UHFFFAOYSA-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 membrane incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 309.41, ALogP 3.6, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
InChIKey: HADCVZAHKWNLJA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 492.49, ALogP 2.92, HBA 8, HBD 3, PSA 148.4, QED 0.37
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)cc1OC
InChIKey: GWBGZXUNCDCECX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 539.52, ALogP 2.1, HBA 8, HBD 3, PSA 182.4, QED 0.36
Compound (SMILES): Cl.NCCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: MNHXNINDLBPFAC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 559.74, ALogP 7.48, HBA 5, HBD 1, PSA 74.82, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(C)cc3)cc1)C2.[Br-]
InChIKey: CISOVYXMRAPDRI-BFVDCFMLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 386.47, ALogP 4.17, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): CC(C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: BADSWYIEDNZIEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.94, ALogP 3.21, HBA 5, HBD 2, PSA 74.07, QED 0.78
Compound (SMILES): COc1cc([C@@H]2Oc3c(O)cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3[C@H]2CO)ccc1O
InChIKey: SFNRHEPTJDJBPD-FATZIPQQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed type inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 480.43, ALogP 3.21, HBA 10, HBD 6, PSA 170.05, QED 0.25
Compound (SMILES): O=c1c(/C=N/c2ccc(Cl)cc2O)coc2ccc(Br)cc12
InChIKey: JUVDAQJQCCJOSX-FBCYGCLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.61, ALogP 4.67, HBA 4, HBD 1, PSA 62.8, QED 0.66
Compound (SMILES): O=C(CN1[C@@H]2CC[C@@H]1CC(c1cccc(O)c1)C2)C1CCCCC1
InChIKey: RGJGNTYKDCKUBN-RTBURBONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 327.47, ALogP 4.25, HBA 3, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4c3OC(F)(F)O4)CC1)CCCC2.Cl
InChIKey: QRYCBQBESQSXCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 432.47, ALogP 2.57, HBA 7, HBD 0, PSA 59.83, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIKey: XQKRRUYFPCAHGD-VGSWGCGISA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalpha (1 to 76)-NTF as substrate after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 420.51, ALogP 2.78, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): Cn1cc(-c2ccncc2)c2ccncc21
InChIKey: TWAVZLGPPFVXAY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 209.25, ALogP 2.64, HBA 3, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): c1ccc(CCCC(CSC2CCCCC2)c2nnn[nH]2)cc1
InChIKey: GNZBCRVTPPFZQV-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.5, ALogP 4.37, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): COc1ccc(CNc2c(-c3cc(Cl)ccn3)nc3ccc(Cl)cn23)cc1
InChIKey: IXOMNSUDKDUKFB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 399.28, ALogP 5.32, HBA 5, HBD 1, PSA 51.45, QED 0.49
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: ONBLFYRZNQPUFU-UNWHFORBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 914.09, ALogP 4.26, HBA 9, HBD 4, PSA 179.14, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)cc2)c1
InChIKey: SHSDJTLZMWMUMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-His tagged human p38alpha expressed in Escherichia coli assessed as reduction in ATF2 phosphorylation measured after 60 mins by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 578.67, ALogP 7.13, HBA 7, HBD 3, PSA 100.94, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2Cl)c2nonc12
InChIKey: WUIBJAYYBXKKCU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 S167A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 342.16, ALogP 4.59, HBA 6, HBD 0, PSA 82.06, QED 0.51
Compound (SMILES): COc1ccccc1Nc1ncc2c(n1)N(C1CCN(C(=O)/C=C/CN(C)C)CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: UCWGZZUXJLIYIK-DHZHZOJOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 670.6, ALogP 5.61, HBA 9, HBD 1, PSA 112.6, QED 0.28
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CN2C(=O)c3ccccc3C2=O)[C@@H]1O)c1ccccc1Cl
InChIKey: RDJVDSWLLNSFPS-LZJOCLMNSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 430.84, ALogP 0.86, HBA 6, HBD 3, PSA 116.17, QED 0.61
Compound (SMILES): C[C@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1
InChIKey: RTGFZUPLFGBDKE-NSHDSACASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 411.9, ALogP 3.06, HBA 6, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)c(F)c3)CC2)nc1
InChIKey: BUQRHLHTJDMDCG-ZJSXRUAMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 482.6, ALogP 3.86, HBA 6, HBD 0, PSA 67.79, QED 0.51
Compound (SMILES): Cc1cc(-c2cc(Nc3nn(C)cc3Cl)nc3[nH]cc(C#N)c23)ccn1
InChIKey: GWXOHWFGHCKSOB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.81, ALogP 3.94, HBA 6, HBD 2, PSA 95.21, QED 0.57
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3ccncn3)CC2)c2cc[nH]c2c1=O
InChIKey: HPNQBNLYZZQXKT-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.46, ALogP 2.05, HBA 6, HBD 1, PSA 87.12, QED 0.67
Compound (SMILES): Cc1cccc(CNC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)c1C
InChIKey: ZWXBHHXHLYJPNQ-VXKWHMMOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.37
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OCCCCCCO)c1nnc(C)n1-2
InChIKey: UNDUDUVCURNARG-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labeled acetylated peptide binding to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 501.05, ALogP 5.29, HBA 8, HBD 1, PSA 89.6, QED 0.32
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: NRCXEKMXTNZWIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444, ALogP 4.59, HBA 3, HBD 2, PSA 65.2, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2cc(Cl)c(O)c(Cn3ccnn3)c2)s1)c1c(F)ccc(O)c1F
InChIKey: NGABAMBZRFIVJJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 447.85, ALogP 4.63, HBA 7, HBD 2, PSA 88.24, QED 0.44
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3(C)COC3)c(Cl)c2C1=O
InChIKey: MCMKAVXRKBSUCL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 481.38, ALogP 3.92, HBA 5, HBD 1, PSA 80.86, QED 0.68
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3ccc(O)cc3)cc2)nc2ccccc21
InChIKey: RBDWXLCEMWBDFF-PCLIKHOPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 394.43, ALogP 3.81, HBA 5, HBD 2, PSA 79.51, QED 0.31
Compound (SMILES): C[C@@H]1CN(c2ccc(Cl)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: VJJBCEKGAXKNSB-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 396.88, ALogP 2.61, HBA 7, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): OC(c1cncnc1Nc1ccc(F)cc1)C1CCNCC1
InChIKey: MFOPOLKVPVWJLF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 302.35, ALogP 2.39, HBA 5, HBD 3, PSA 70.07, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3cc(=O)oc4ccccc34)cc2-c2ccc(F)cc2)cc1
InChIKey: IWKSDLMZQBOAMX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 549.54, ALogP 3.67, HBA 9, HBD 1, PSA 143.72, QED 0.18