lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: NKYZAALBVOKIMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 389.91, ALogP 2.11, HBA 5, HBD 3, PSA 110.52, QED 0.62
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)cc1
InChIKey: HMLAPCMRJADLSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 426.86, ALogP 3.38, HBA 8, HBD 2, PSA 101.5, QED 0.62
Compound (SMILES): Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(Cl)c(Cl)c3)n4C)ncnc21
InChIKey: WLFZJYIWKRVEMN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 120.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.29, ALogP 5.09, HBA 8, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): Cl.O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1
InChIKey: YRVUBUFAKWGOHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 10 mins by Ellman's method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 457.41, ALogP 5.83, HBA 4, HBD 2, PSA 66.91, QED 0.33
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4cn[nH]c4c3)=CC[C@@H]12
InChIKey: CJAIHDIRDBQZLZ-TZKZFTRPSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 5.88, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): CCC/C(C)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: PTFMKMIGMCPCHY-YBEGLDIGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 304.38, ALogP 4.31, HBA 6, HBD 1, PSA 80.42, QED 0.49
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: NPSYXADPVZABAH-YDYDTZHSSA-N
Target: Hyaluronan mediated motility receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O75330
Assay: Inhibition of recombinant RHAMM (unknown origin) binding to HA after 240 secs by SPR method
Measurement: Kd = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1368.49
Compound (SMILES): CCCCCC/C(C)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: RFGZZDUHDBEWJF-UYRXBGFRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.46, ALogP 5.48, HBA 6, HBD 1, PSA 80.42, QED 0.28
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3ncccn3)c2)cc1
InChIKey: DWWKAQOUNIGANJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 439.52, ALogP 4.99, HBA 6, HBD 2, PSA 89.03, QED 0.4
Compound (SMILES): CN(CCCNC(=O)c1ccc(C(F)(F)F)cc1)Cc1ccccc1
InChIKey: HLNYWGVTKKMJCB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 350.38, ALogP 3.96, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Cc1c(O)ccc2c(-c3cccc(Cl)c3)cc(=O)oc12
InChIKey: JJKASUXGMOINMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.71, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C(C)C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: NYWVSLBALKNFJR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human WSU-DLCL2 cells assessed as reduction in H3K27 trimethylation after 3 days by Western blot analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 576.78, ALogP 5.82, HBA 6, HBD 2, PSA 90.81, QED 0.33
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: SCAKGIWGQUBTJI-XBRGCQBRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.7
Compound (SMILES): CN(C)Cc1ccccc1NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: QBILDGGGAQXGGW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 541.06, ALogP 6.9, HBA 6, HBD 3, PSA 95.32, QED 0.19
Compound (SMILES): NC(=O)Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)cc1
InChIKey: GOIICHGFAQNWAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.89, ALogP 4.32, HBA 5, HBD 3, PSA 109.58, QED 0.43
Compound (SMILES): CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)cc1
InChIKey: ZWRFPLYVKXCXPD-XNTDXEJSSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 7.87 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.44, ALogP 2.4, HBA 6, HBD 1, PSA 76.07, QED 0.64
Compound (SMILES): CCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: ULRBAUVMGRJVES-ZDUSSCGKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Phe107 to Pro449 residues) expressed in Escherichia coli using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.41, ALogP 1.02, HBA 6, HBD 3, PSA 155.71, QED 0.29
Compound (SMILES): CCC/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1OC
InChIKey: JDCXOQKEPCGFLF-LFYBBSHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 402.5, ALogP 5.02, HBA 5, HBD 1, PSA 67.35, QED 0.59
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C
InChIKey: XHEYCPMWVXEPFA-GAXVQCDJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 497.72, ALogP 6.97, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(F)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIKey: AWBXPRVPFCQHOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 380.43, ALogP 2.34, HBA 7, HBD 3, PSA 126.65, QED 0.62
Compound (SMILES): Cn1ccc2cc(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)cc(F)c21
InChIKey: OZQUNDXYODXUSI-VXKWHMMOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.48, ALogP 3.12, HBA 5, HBD 3, PSA 102.04, QED 0.45
Compound (SMILES): Cl.N#Cc1ccccc1N1CCN(CC(O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1
InChIKey: YJDIRPALFIZECR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.58, ALogP 2.54, HBA 6, HBD 2, PSA 99.91, QED 0.49
Compound (SMILES): Oc1nc(-c2ccccc2)cc2cc[n+](Cc3ccccc3)cc12.[Cl-]
InChIKey: ZIPGDZHIASBTJE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE at using acetylthiocholine iodide substrate by spectrophotometry based Ellman's assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 313.38, ALogP 3.94, HBA 2, HBD 1, PSA 37, QED 0.58
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)Cc1cccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)c1)C2
InChIKey: DJFQESWUILRMGI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki = 642.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 524.63, ALogP 3.99, HBA 8, HBD 3, PSA 97.1, QED 0.36
Compound (SMILES): O=C(O)CCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(Br)c1
InChIKey: ZPVLUCQOVXXJPI-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 520.75, ALogP 6.84, HBA 4, HBD 1, PSA 59.42, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCC3CCCCC3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: MGUQQNVMCQNVCL-FBSWEULCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.67, ALogP 5.87, HBA 6, HBD 2, PSA 98.87, QED 0.41
Compound (SMILES): COc1cc(CN2CCN(c3cccc(CC(=O)N4Cc5cnn(C)c5Nc5ccccc54)c3)CC2)cc(OC)c1
InChIKey: RBRWJVWZCSSBLU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki = 2095 nM (pChEMBL 5.679999828338623)
Descriptors: MW 552.68, ALogP 4.59, HBA 8, HBD 1, PSA 75.1, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(CC)c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: PZPWWBWBYANFAR-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 473.73 nM (pChEMBL 6.320000171661377)
Descriptors: MW 493.65, ALogP 4.8, HBA 5, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)NCCCN3CCN(C)CC3)ccc21
InChIKey: XMSUOYMMVIGYGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 0.96, HBA 4, HBD 1, PSA 55.89, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cn2)c(Cl)c1)c1ccccn1
InChIKey: MZRLPXFGQKQHST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 360.2, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1)c1ccc(F)cc1
InChIKey: SJBDBEBYJSEVPN-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 375.38, ALogP 1.88, HBA 5, HBD 3, PSA 107.86, QED 0.56
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1.Cl
InChIKey: YJUPYTQXWFAGCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 364.47, ALogP 1.17, HBA 5, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc([Se]Cc2ccccc2)cc1
InChIKey: GKKJYPVMXHUWDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 326.28
Compound (SMILES): NCCNc1cc(N2CCCc3ccccc3C2)nc2ccccc12
InChIKey: JUWZQBRMSFXSPH-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein L138F mutant assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 332.45, ALogP 3.56, HBA 4, HBD 2, PSA 54.18, QED 0.77
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CN)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: AVKDUPBGORGWHM-PZMAVKSXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 929.14, ALogP -0.8, HBA 10, HBD 10, PSA 303.14, QED 0.07
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc([C@H](O)c4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIKey: MVQVBQBVVYPBCQ-OIXBUDLPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 539.7, ALogP 2.7, HBA 7, HBD 2, PSA 81.17, QED 0.58
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN3CCC[C@@H]3C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: QQPRUHDPQBQAIQ-PLXFJCCSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.63, ALogP 3.39, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): O=C(C1CCCCC1)N1CC2C3CCC(C4CC34)C2C1
InChIKey: WDHVLKXEKRBBSF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human full-length 11beta-HSD2 expressed in HEK293 cells using cortisol as substrate after 2 hrs by LC-MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 273.42, ALogP 3.32, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccc(S(N)(=O)=O)cc3)cc1C(N)=O)C2.[Br-]
InChIKey: DHDPANJSNBBYDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 1.38, HBA 6, HBD 2, PSA 142.66, QED 0.45
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCn3cc(-c4cccnc4)nn3)C[C@@H]2C1
InChIKey: IRYNKKXMHGUUCO-HBCKSDKOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 545.04, ALogP 5.94, HBA 6, HBD 2, PSA 118.2, QED 0.34
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)NC1CNC1
InChIKey: RCRISLYXLQPSRM-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 539.63, ALogP 2.79, HBA 7, HBD 4, PSA 129.12, QED 0.24
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(Cl)c(Cl)c3)n2)n[nH]1
InChIKey: GJAFGIYDCWQVAO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.35, ALogP 4.05, HBA 7, HBD 3, PSA 85, QED 0.56
Compound (SMILES): CN(C)Cc1ccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)cc1
InChIKey: NQLBAFDUCAUTMR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 455.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 541.06, ALogP 6.9, HBA 6, HBD 3, PSA 95.32, QED 0.19
Compound (SMILES): NC(=O)c1ccc(N2CCCN(Cc3ccc(F)cc3)CC2)nc1
InChIKey: COUMQDLXZDVPQA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 328.39, ALogP 2.03, HBA 4, HBD 1, PSA 62.46, QED 0.93
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
InChIKey: LIYQACIRFGXYBN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using beetle luciferin as substrate by MAO-Glo assay
Measurement: IC50 = 50070 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.46, ALogP 4.17, HBA 3, HBD 3, PSA 67.15, QED 0.58
Compound (SMILES): Nc1nc(NCCc2cccnc2)nc2sc(-c3ccco3)nc12
InChIKey: XFDJFLKGEUUOAG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 338.4, ALogP 2.98, HBA 8, HBD 2, PSA 102.75, QED 0.58
Compound (SMILES): Cl.Cl.N=C(N)/N=C(\N)N1CCN(c2ncccn2)CC1
InChIKey: HWFNNZRBTGBIEH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.29, ALogP -1.19, HBA 4, HBD 3, PSA 120.51, QED 0.42
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)/C=C/c3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: KHDJRCDEIYXVRS-DNTKEZPCSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 1904 nM (pChEMBL 5.71999979019165)
Descriptors: MW 472.33, ALogP 3.58, HBA 4, HBD 2, PSA 95.41, QED 0.56
Compound (SMILES): CN(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@H]32)C1
InChIKey: SFCWTQYOYQEKNO-IIDDIWEJSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 430.68, ALogP 7.29, HBA 2, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)C1CCCCC1
InChIKey: AMTPNEDFZVXQNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 350.22, ALogP 3.15, HBA 4, HBD 2, PSA 83.56, QED 0.89
Compound (SMILES): COC(=O)c1c(Nc2cccc(-c3ccc(OC)c(OC)c3)c2)c2nccnc2n(O)c1=O
InChIKey: DGZYOTRPJLMPMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV-1 LTR U5 donor DNA substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 448.44, ALogP 3.24, HBA 10, HBD 2, PSA 124.8, QED 0.34
Compound (SMILES): Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]c(=O)oc5c4)[C@@H]3C2)no1
InChIKey: FINMRSFQHFQAGN-QKDCVEJESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.4, ALogP 1.66, HBA 7, HBD 2, PSA 130.67, QED 0.65
Compound (SMILES): COC(=O)c1sccc1OC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O
InChIKey: DETVJSQZJZSXSK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 397.36, ALogP 2.83, HBA 9, HBD 0, PSA 112.77, QED 0.49
Compound (SMILES): CC(NCCC(Cc1ccccc1)c1ccco1)c1ccc(Cl)cc1
InChIKey: WMXGLVQQFHUUQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.89, ALogP 6, HBA 2, HBD 1, PSA 25.17, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=CN(Cc3ccccc3Cl)C=C1C(C)=O)C2=O
InChIKey: QZMOKFTXANCHGF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 5775 nM (pChEMBL 5.239999771118164)
Descriptors: MW 435.95, ALogP 5.6, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](C)C(N)=O
InChIKey: XJZYXDUBBPFCLE-GHYUPGACSA-N
Target: Hyaluronan mediated motility receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O75330
Assay: Inhibition of recombinant RHAMM (unknown origin) binding to HA after 240 secs by SPR method
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1366.36
Compound (SMILES): Cc1ccc(Cc2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)cc1
InChIKey: YMPHYNAKUYDKID-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.43, ALogP 4.15, HBA 3, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)cc1
InChIKey: XUQQFBJTQJYWPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.92, ALogP 3.94, HBA 6, HBD 3, PSA 126.65, QED 0.43
Compound (SMILES): Oc1ccc(-c2ccc3cn[nH]c3c2)c(F)c1
InChIKey: MVPQRWWSAHMWGE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human His-tagged FGFR2 cytoplasmic domain (403 to 822 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 228.23, ALogP 3.07, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
InChIKey: ZGWMHBNCDPRDCJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 471.4, ALogP 4.01, HBA 8, HBD 1, PSA 112.13, QED 0.42
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: PQCFWBYPBFBVLC-COQAPAFSSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 301.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1215.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(=O)c1c(C)c(OC)c(OC)c(OC)c1O)CC2
InChIKey: NCIQIBZJVYPGTO-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.51, ALogP 3.37, HBA 8, HBD 1, PSA 86.69, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C5CCN(C)CC5)c4)c3)c2)cc1OC
InChIKey: PNUMPLFSPVKFPX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 570.69, ALogP 5.38, HBA 9, HBD 2, PSA 102.77, QED 0.25
Compound (SMILES): C#CCN(C)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: GHGSTIIVVMKSAC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 329.43, ALogP 1.03, HBA 6, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2C(=O)CC[C@@H]2CN(C)C)cc1)c1ccccc1
InChIKey: RUSCZKWQARTAPP-FPDKYURTSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 510.59, ALogP 4.46, HBA 6, HBD 2, PSA 90.98, QED 0.36
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccccc1O)C(=O)c1cccnc1C2=O
InChIKey: MQNNPQRTDGKFNL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 349.3, ALogP 2.68, HBA 7, HBD 1, PSA 106.7, QED 0.44
Compound (SMILES): Cc1ccc(CNC2CCC3(CC2)O[C@@H](CCF)Cc2ccccc23)c(C)c1
InChIKey: HOKQBDPPXZGNCH-REQUTJCGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.54, ALogP 5.53, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O
InChIKey: KTVBVTNYECVIHP-LKWMMUANSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 462.7
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2ccc(Cl)cc2)cc1O
InChIKey: AIKDJELJHUPYNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate preincubated for 5 mins followed by addition of NADPH measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.75, ALogP 1.69, HBA 5, HBD 3, PSA 108.75, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OC)cs2)cc1
InChIKey: WDKOGCJLYXNCMV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.52, ALogP 3.79, HBA 6, HBD 1, PSA 85.36, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: OWBFDCSYERNIKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 280.6 nM (pChEMBL 6.550000190734863)
Descriptors: MW 528.62, ALogP 3.68, HBA 11, HBD 3, PSA 125.36, QED 0.23
Compound (SMILES): COc1ncc(-c2sc(NC(=O)CN)nc2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: FJCILIXGULJNLL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 433.52, ALogP 2.22, HBA 8, HBD 3, PSA 136.3, QED 0.52
Compound (SMILES): O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)cc(C(F)(F)F)c1
InChIKey: GGFWNSCXGCZBQH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human N-terminal GST-His6-fused erbB2 expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counting method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 597.55, ALogP 7.63, HBA 3, HBD 1, PSA 55.4, QED 0.2
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)c1.[Na+]
InChIKey: URVJPHDSDQPGJZ-UCXMRBTASA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(OC(C)C)nc3C)n2)c(OC)c1
InChIKey: DIRQMALASQRMOQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 386.48, ALogP 4.46, HBA 8, HBD 1, PSA 78.39, QED 0.64
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(C)(C)C)nn3C)c12
InChIKey: NAEXAYIYCNDGJQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 459.55, ALogP 5.47, HBA 8, HBD 2, PSA 106.68, QED 0.37
Compound (SMILES): N#Cc1cccc(-n2ccc(OCCOc3ccccc3)cc2=O)c1
InChIKey: LCTMXHIKBVVKNU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 332.36, ALogP 3.17, HBA 5, HBD 0, PSA 64.25, QED 0.65
Compound (SMILES): COc1cc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC(C)(C)C)c2ccc(Cl)c(F)c2)cc(OC)c1OC
InChIKey: VQISJPHLDAXCQH-KGENOOAVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 553.03, ALogP 5.75, HBA 5, HBD 1, PSA 77.1, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)s1
InChIKey: GIIMHZLVJHKFRO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 586.53, ALogP 6.53, HBA 8, HBD 2, PSA 118.37, QED 0.22
Compound (SMILES): COc1ccc(C2(C)CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1C
InChIKey: IMXZSKVJUSWWIQ-QKUYTOGTSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 576.78, ALogP 6.17, HBA 5, HBD 2, PSA 88.1, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3cccc(Cl)c3)SC[C@H]2C(=O)O)cc1
InChIKey: YDYJLTSSUWXGFW-NZQKXSOJSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 453.95, ALogP 5.36, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)CC2CCO
InChIKey: PBZMPCXVZAPRES-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 354.84, ALogP 3.98, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ncccn1
InChIKey: NGUQTALSXMYZCZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 343.39, ALogP 2.43, HBA 5, HBD 3, PSA 107.45, QED 0.53
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: HMSBOKTZGOXQGA-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 548.01, ALogP 4.91, HBA 7, HBD 3, PSA 127.07, QED 0.36
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)N[C@@H](C)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: FBYKSRDDFYPNNO-KRWDZBQOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.97, ALogP 5.55, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: PTMJZFRCKPOPSW-JYRVPHROSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3771.5
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: UVUXWUYEHXADCJ-RTBURBONSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.43, ALogP 4.4, HBA 3, HBD 3, PSA 84.22, QED 0.57
Compound (SMILES): Cc1cccnc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: AFJDADLIMRSOLW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): C#CCCCN1CCC2(CC1)CCC(C(=O)Nc1ccccc1N)(S(=O)(=O)c1ccc(C(=O)c3ccccc3)cc1)C2
InChIKey: UBJJGSMKTFUURJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.75, ALogP 5.33, HBA 6, HBD 2, PSA 109.57, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CCc1ccc(O)cc1)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WVRPWIWIGCDJPU-BEGKBBJWSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 216.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1183.38
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(Cl)cc1
InChIKey: ZFPRAXOYFZGPLE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.9, ALogP 5.17, HBA 5, HBD 1, PSA 60.45, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Cl)c1)C(F)(F)F
InChIKey: PUSWSIBASHCUFU-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 389.15, ALogP 5.22, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CC/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1OC
InChIKey: QIHUWGQYPLGFPI-RUDMXATFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 374.44, ALogP 4.24, HBA 5, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2OC(C)C)c(Cl)c1Cl
InChIKey: TWXFDOYZBJAPPB-JTQLQIEISA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 442.3, ALogP 3.87, HBA 4, HBD 4, PSA 120.52, QED 0.52
Compound (SMILES): CC(C)c1cc(-c2onc(C(=O)NCC(=O)Nc3cccc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c3)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: WGVGJODPUDQOKY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-labeled geldanamycin binding to recombinant HSP90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 895.44, ALogP 7.86, HBA 14, HBD 6, PSA 221.14, QED 0.06
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(C2CCCCC2)c2ncnn12
InChIKey: DVYWFGLLFVYNON-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 318.33, ALogP 1.3, HBA 6, HBD 3, PSA 116.82, QED 0.78
Compound (SMILES): COc1cc2c(NC3CCN(C4CC4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: BIJYNDLTSDYKHJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 504.68, ALogP 5.72, HBA 7, HBD 1, PSA 63, QED 0.35
Compound (SMILES): COc1cc2ncc(C(=O)Nc3ccccc3C)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: OEFUMBDQRIIGBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.49, ALogP 3.48, HBA 6, HBD 1, PSA 89.77, QED 0.72