lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: KPCQQZMELPQBCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 377.45, ALogP 2.84, HBA 4, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): C=CC(=O)N1CC(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: CYVYXROBGWUXBC-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 415.46, ALogP 1.58, HBA 6, HBD 2, PSA 108.28, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4cccc([N+](=O)[O-])c4)ncnc32)cc1
InChIKey: LCAXWAOVZJPPEF-VVEOGCPPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3380.2 nM (pChEMBL 5.46999979019165)
Descriptors: MW 547.98, ALogP 4.74, HBA 9, HBD 2, PSA 158.4, QED 0.17
Compound (SMILES): c1cnc2c(c1)nn1cc(-c3ccsc3)cnc21
InChIKey: MZOPHESPVBPKND-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.3, ALogP 3.01, HBA 5, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(C2CC2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
InChIKey: XIUIUAIBUGUGRX-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 473.49, ALogP 4.12, HBA 8, HBD 3, PSA 135.12, QED 0.4
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
InChIKey: SMQQYSHRKMGYNP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 126.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433.51, ALogP 4.73, HBA 6, HBD 3, PSA 107.45, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(Cc4cccc(Br)c4)CC3)cc1)C2.[Br-]
InChIKey: ABCJHWVSAVSIFR-CFYFISJPSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 548.5, ALogP 5.76, HBA 4, HBD 0, PSA 38.77, QED 0.29
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCl)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: GBLXEXYSQAWGDQ-FXMQYSIJSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.96, ALogP 2.82, HBA 6, HBD 1, PSA 99.49, QED 0.46
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)c1ccccc1NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: LPZNXGCAIKYHCH-SKKJARRJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1044.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MHPAKAAGWBZKOT-DMYPEPLZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 830.04, ALogP -0.04, HBA 11, HBD 11, PSA 310.19, QED 0.05
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc(F)c(F)c1
InChIKey: WHNQKJDANCNUSJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 528.58, ALogP 6.94, HBA 4, HBD 2, PSA 67.43, QED 0.23
Compound (SMILES): O=c1ccc2ccc(Oc3nc(Nc4ccc(F)cc4)nc4ccsc34)cc2[nH]1
InChIKey: RVXWXVVUZOJQNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 5.21, HBA 6, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): Clc1ccc2c(c1)CCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: UEESSQLTYXCSHX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 365.87, ALogP 3.8, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(Cc2ccccc2)nn1
InChIKey: UAZDHTMHWAKFRT-OBOOOKMBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluormone from GST-tagged ERbeta receptor LBD (unknown origin) measured after 60 mins by TR-FRET competitive binding assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.56, ALogP 4.78, HBA 5, HBD 2, PSA 71.17, QED 0.63
Compound (SMILES): COc1ccccc1C1=NN(C(=O)Cn2c(=O)oc3ccccc32)C(c2ccccc2Cl)C1
InChIKey: DRNHTWUFENZRRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.91, ALogP 4.63, HBA 6, HBD 0, PSA 77.04, QED 0.43
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CC(F)(F)F)C4)c3)n2)cn1
InChIKey: CVWIGSVNTPFWIS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected Sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.42, ALogP 2.48, HBA 9, HBD 0, PSA 92.86, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCCCF)C[C@H]12
InChIKey: BLVGSAMEUYJPIE-LCNRAPRPSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 350.35, ALogP -0.83, HBA 8, HBD 4, PSA 139.18, QED 0.52
Compound (SMILES): C#CCN(C)Cc1ccc(OCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1
InChIKey: BNIGQYLCNLIKKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 569.19, ALogP 6.78, HBA 5, HBD 0, PSA 23.88, QED 0.13
Compound (SMILES): CN1CCN(c2nc3nc(OCC(F)(F)F)c(Cl)cc3n3cnnc23)CC1
InChIKey: QQRLMVIXUGRZJU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 401.78, ALogP 2.02, HBA 8, HBD 0, PSA 71.68, QED 0.66
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cccc3c1oc1ccccc13)CC2
InChIKey: FVBDIBZJXLGYED-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.92, ALogP 5.41, HBA 4, HBD 1, PSA 58.37, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(C(=O)O)c1
InChIKey: XLDDBXYVKMODRJ-UHFFFAOYSA-N
Target: S-sulfocysteine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: Q79FV4
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK2 expressed in Escherichia coli BL21(DE3) assessed as amount of S-sulfocysteine produced using O-acetyl-L-serine as substrate incubated for 30 mins by acid-ninhydrin based spectrophotometric assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 335.16, ALogP 3.79, HBA 2, HBD 3, PSA 78.43, QED 0.8
Compound (SMILES): Cc1c(OCc2ccccc2)c(=O)ccn1CCCCCCNc1nccc(Cl)n1
InChIKey: ZRTMCIKXQLVHSD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 426.95, ALogP 4.85, HBA 6, HBD 1, PSA 69.04, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIKey: LMIOJXRJYWSRBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by FRET assay
Measurement: IC50 = 1885 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.5, ALogP 3.42, HBA 6, HBD 3, PSA 101.58, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2ccc(F)c(F)c2)=N\O)c2nonc12
InChIKey: RFQDERBQRZVWJK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 349.25, ALogP 2.85, HBA 7, HBD 2, PSA 126.68, QED 0.24
Compound (SMILES): Fc1cc(F)cc(Oc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: RHGGEGBXSUZHQZ-GQCTYLIASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 349.34, ALogP 5.2, HBA 3, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccn6)ccnc5[nH]4)c3n2)c1)c1ccccc1
InChIKey: CUJDFYPQKIJMEK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.53, ALogP 5.27, HBA 7, HBD 3, PSA 138.02, QED 0.29
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2cc(C)ns2)c(F)c1
InChIKey: GAZSEJCQFCSQBB-XPTSAGLGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 382.39, ALogP 2.14, HBA 5, HBD 3, PSA 92.35, QED 0.76
Compound (SMILES): C=CCN(C)C(=O)c1cnc2[nH]cc(-c3cc(F)c4ncccc4c3)c2c1
InChIKey: CJXCXSPUKJXTHK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 360.39, ALogP 4.18, HBA 3, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): Cc1cccc2c1C(=O)C(O)(O)C2=O
InChIKey: ZZSIKUNRUHSIJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 192.17, ALogP 0.05, HBA 4, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): COc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: AHJOASUAGIDLOR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 343.38, ALogP 2.22, HBA 6, HBD 2, PSA 95.78, QED 0.89
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1
InChIKey: OJYFETIOPQLONV-HDICACEKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.47, ALogP 4.49, HBA 4, HBD 1, PSA 64.35, QED 0.71
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)cc1
InChIKey: IZDOHLGFNXPMME-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at TRalpha (unknown origin) by Lanthascreen TR-FRET assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 286.33, ALogP 3.06, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCCC(F)(F)CC2)n1
InChIKey: XNTIJNQHAHBOPV-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 425.46, ALogP 2.31, HBA 6, HBD 2, PSA 118.28, QED 0.78
Compound (SMILES): Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)nc45)nc23)s1
InChIKey: WRPJJQULPJNVGP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.49, ALogP 4.58, HBA 7, HBD 3, PSA 122.05, QED 0.38
Compound (SMILES): CCCCCn1nc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1C(C)(C)C
InChIKey: XOFAPEHHHBUGIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.57, ALogP 4.18, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=S)[nH]nc12
InChIKey: RHGIGRMBINVXCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 343.41, ALogP 1.92, HBA 6, HBD 2, PSA 84.19, QED 0.7
Compound (SMILES): O=C(N[C@@H](CCCN1CCCCC1)C(=O)NCCc1ccccc1)c1ccccc1-c1ccccc1
InChIKey: KBVAAQNGTAUNPZ-LJAQVGFWSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]-FFRF-NH2 from human FLAG-tagged NPFFR1 expressed in CHO cell membrane incubated for 30 mins by Topcount scintillation counting method
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 483.66, ALogP 5.08, HBA 3, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): O=c1ccoc2ccc(OCCCN3CCCCC3)cc12
InChIKey: JNJSWDFXEMVLOC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 287.36, ALogP 3.05, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(CCO)C4)ncc2F)cn1
InChIKey: LAQFGRIIXMUNAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 396.47, ALogP 3.15, HBA 7, HBD 2, PSA 79.1, QED 0.67
Compound (SMILES): Cn1cc(C#N)c2cc(-c3noc(=O)[nH]3)ccc21
InChIKey: RBZXGYCBSDJVQR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 240.22, ALogP 1.39, HBA 5, HBD 1, PSA 87.61, QED 0.7
Compound (SMILES): COC(=O)Nc1ccc2c(cnn2CC(=O)COc2ccc(Oc3ccccc3)cc2)c1
InChIKey: WFOQYBKOGLMXLX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.45, ALogP 4.66, HBA 7, HBD 1, PSA 91.68, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(C(=O)O)nc4)cc23)c1F.Cl
InChIKey: WJFHKYJXEWCKOP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 473.42, ALogP 2.6, HBA 7, HBD 3, PSA 155, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1
InChIKey: NUBWFWVVKLRSHS-OAHLLOKOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) by cell-based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.46, ALogP 3.63, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIKey: SJQZINONNJBDMG-MIDJFWNWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 682.77, ALogP 6.41, HBA 11, HBD 2, PSA 105.6, QED 0.1
Compound (SMILES): COc1nnc2sc(C(=O)NC3Cc4ccccc4C3)c(N)c2c1C
InChIKey: CPVXWGBOCHIZRB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.44, ALogP 2.49, HBA 6, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): COc1ccc(CN2CCN(c3nc4cc(C)ncc4nc3NC(C)C)CC2)c(F)c1
InChIKey: OULPFUORROBVCZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 275.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 424.52, ALogP 3.62, HBA 7, HBD 1, PSA 66.41, QED 0.65
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@H]3[C@H]12
InChIKey: CTTUATCGJIGJJB-VRCWYQAQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 569.78, ALogP 1.6, HBA 8, HBD 7, PSA 159.71, QED 0.2
Compound (SMILES): C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc2c(cnn2CC(=O)O)cc1-n1cccn1
InChIKey: WCNGWEDHZJYDQQ-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 446.44, ALogP 3.72, HBA 8, HBD 2, PSA 121.08, QED 0.41
Compound (SMILES): Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2c(=O)n(C)ncc2c1
InChIKey: BMIOKRDFVUBFGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki < 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 410.49, ALogP 4.61, HBA 4, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): CNC(=O)c1cnc2cc(OC)c(OCN3CCN(C)CC3)cc2c1Nc1ccccc1
InChIKey: CVNZXTIUJUZTOU-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 435.53, ALogP 2.93, HBA 7, HBD 2, PSA 78.96, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChIKey: BTUKXGLLDCYVCK-HFBSWMIKSA-N
Target: Fibroblast growth factor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92915
Assay: Binding affinity to human recombinant FGF14 expressed in Escherichia coli BL21 assessed as dissociation constant by SPR analysis
Measurement: Kd = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 730.99, ALogP 4.81, HBA 8, HBD 3, PSA 160.21, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ROFHLBPXSXAITA-GICDRNJKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1635.9
Compound (SMILES): Cl.O=S(=O)(Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1)C1CC1
InChIKey: BKPHFQDGOIKFSC-GGTLNOMSSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.77, ALogP 6.66, HBA 4, HBD 2, PSA 69.64, QED 0.26
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(C#N)cc1Cl
InChIKey: FHZSTLLWJFJTLC-NPKUERSCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 452.94, ALogP 7.16, HBA 2, HBD 2, PSA 76.88, QED 0.24
Compound (SMILES): C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc2c(cnn2CCO)cc1-n1cccn1
InChIKey: ZXOSHSVTNRQZDY-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 432.46, ALogP 3.62, HBA 8, HBD 2, PSA 104.01, QED 0.42
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N([C@H](C)C1CC1)C2
InChIKey: ZMCCTUGKELKLJP-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.51, ALogP 5.35, HBA 3, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): CN1CCC(c2cc(F)ccc2-c2cn(C(=O)NCCCCc3ccccc3)c(=O)o2)CC1
InChIKey: KRMPXAHVRZGNLM-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 451.54, ALogP 4.64, HBA 5, HBD 1, PSA 67.48, QED 0.53
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccccc1Cl
InChIKey: YTZIAEBWUOCPMR-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 527.05, ALogP 7.32, HBA 4, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NC2CC2)cc(N2CCOCC2)n1
InChIKey: RQXVTAKOYIJKAJ-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 381.48, ALogP 1.88, HBA 6, HBD 1, PSA 70.59, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)c1
InChIKey: XRNXDWRXNVCTGN-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.44, ALogP 3.08, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): N#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1C1CCC1
InChIKey: PEDKKDYKGITBAV-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 269.26, ALogP 0.66, HBA 5, HBD 2, PSA 115.29, QED 0.83
Compound (SMILES): C[C@](O)(Cn1cc(C#N)cn1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: KKMPHQUSORVAPU-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 364.29, ALogP 1.43, HBA 7, HBD 2, PSA 127.62, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](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](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: VXZRBTSTLSNRSG-PQXXGZKJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 3979.48
Compound (SMILES): Cc1c(O)c(=O)ccn1CC(=O)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: IXAZUTMHCKIABM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 454.96, ALogP 3.56, HBA 6, HBD 3, PSA 96.25, QED 0.47
Compound (SMILES): O=C(CNc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: LYRNDADZKSGDCC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 411.89, ALogP 5.81, HBA 4, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3nccc(F)c23)cs1
InChIKey: SRMXXHHTPHUVOW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.61, ALogP 5.17, HBA 6, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCCOCCOCCn3cc(CN4C(=O)N(C)c5ccc(-c6c(C)noc6C)cc5C4c4ccccc4)nn3)nn1)C(=O)N2C
InChIKey: PYFMPSAYNRFWOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGACKGGACKGLGAC-KGGAACKRHGSGSK-biotin) as substrate incubated for 15 mins followed by substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 987.13, ALogP 8.49, HBA 15, HBD 0, PSA 188.27, QED 0.07
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC1CCCCC1
InChIKey: AHVWRWRYDJPXSE-RUYXUALKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.53, ALogP 3.34, HBA 5, HBD 2, PSA 91.76, QED 0.68
Compound (SMILES): Cc1c(Cc2ccccc2C(F)(F)F)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: UYULVKVGOQYIRT-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.53, ALogP 3.65, HBA 6, HBD 2, PSA 106, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: DDRHNLQKGDBMGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) at 25 degree C by ITC analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 473.6, ALogP 4.06, HBA 5, HBD 2, PSA 108.57, QED 0.64
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CCCC1
InChIKey: ZWXSRTQVEQAVMT-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.49, ALogP 4.04, HBA 5, HBD 3, PSA 85.94, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)c2nnn(-c3ccc(Cl)cc3)c2C)cc1OC
InChIKey: YOJHPSLHBFFDDL-ONNFQVAWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human RPMI-8226 cells incubated for 2 hrs by ELISA
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 383.83, ALogP 4.14, HBA 6, HBD 0, PSA 66.24, QED 0.47
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)C(=O)C4)c(C=O)nc32)ncc1C#N
InChIKey: PPWWPROTGHOMPH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 507.55, ALogP 1.44, HBA 9, HBD 1, PSA 140.99, QED 0.41
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: IGUOGNZQKFFAQJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 907.47, ALogP 8.11, HBA 10, HBD 3, PSA 170.17, QED 0.06
Compound (SMILES): Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccc(Br)cc3)nc12
InChIKey: AWWOVSZISGWFDY-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 393.25, ALogP 4.27, HBA 6, HBD 1, PSA 78.9, QED 0.55
Compound (SMILES): CC/C(=N\Cc1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PWVGGYKZCYXHGN-HMMYKYKNSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 3.9, HBA 4, HBD 1, PSA 62.8, QED 0.59
Compound (SMILES): Clc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: RCCFFEIBQPCVBO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 379.89, ALogP 4.19, HBA 5, HBD 0, PSA 46.84, QED 0.67
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OC3CCOCC3)n2)C1
InChIKey: DRYXGUPRDSFTLE-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.56, ALogP 3.39, HBA 6, HBD 2, PSA 100.99, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(NC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4C(CO)=CC[C@H]34)cc2)cc1
InChIKey: DILIZEDZXAIKRE-VVGUWLOASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 17690 nM (pChEMBL 4.75)
Descriptors: MW 597.66, ALogP 2.33, HBA 10, HBD 6, PSA 167.17, QED 0.25
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1CCN(C)C(C)(C)C1
InChIKey: VAZZDKCQLBSMMO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 475.57, ALogP 4.77, HBA 6, HBD 1, PSA 77.29, QED 0.46
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1ccc2c(NC(C3CC3)C3CC3)nc(I)nc21
InChIKey: QPHSMEXKXHZHKT-USNPWTNRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.32, ALogP 2.55, HBA 6, HBD 3, PSA 83.2, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: XHQFXBLQLMCGNO-NRFANRHFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 469.59, ALogP 3.95, HBA 7, HBD 2, PSA 83.28, QED 0.44
Compound (SMILES): Nc1ncc(-c2ccc(C3(C(=O)O)CCCC3)cc2)cc1-c1ccc(Cl)cc1
InChIKey: VHQILBJBMFWZGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 392.89, ALogP 5.55, HBA 3, HBD 2, PSA 76.21, QED 0.61
Compound (SMILES): CC1=C(C(=O)OC(C)(C)C)C(c2ccoc2)NC(=S)N1
InChIKey: BUZHWXHLRHYHQF-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 incubated for 30 mins by scintillation counting method
Measurement: Ki = 1893 nM (pChEMBL 5.71999979019165)
Descriptors: MW 294.38, ALogP 2.41, HBA 4, HBD 2, PSA 63.5, QED 0.64
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NC(C)c1ccccc1)c1sccc1C
InChIKey: SWSWUQYJIZBHSI-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 482.72, ALogP 5.81, HBA 5, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CN1CCN(c2nc3ccc(Cl)cc3n3cnnc23)CC1
InChIKey: OSPJDJMBSYTAAA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 302.77, ALogP 1.68, HBA 6, HBD 0, PSA 49.56, QED 0.68
Compound (SMILES): COc1ccc(CCCc2ccc(O)cc2O)c(OC)c1C
InChIKey: HOCCFHXBGWEJEQ-UHFFFAOYSA-N
Target: Polyphenol oxidase 1 (SINGLE PROTEIN), Agaricus bisporus
UniProt: Q00024
Assay: Tyrosinase Inhibition Assay: A tyrosinase inhibition assay was carried out using the method reported by Jones et al. (2002) Pigment. Cell Res. 15:335. Using this method, the conversion of L-Dopa, a substrate of tyrosinase, into dopachrome is followed by monitoring absorption at 450 nm. Tyrosinase was prepared in 50 mM potassium phosphate buffer, pH 6.8 (assay buffer) at 2000 U/ml and stored at −20° C. in 1 ml aliquots prior to use. For use in assays, stock enzyme solutions were thawed and diluted to 200 U/ml with assay buffer. A 2 mM working solution of substrate, L-DOPA, was prepared in assay buffer for each assay. Samples were dissolved in 10% DMSO (0.5 ml) and diluted to 5 ml with assay buffer. The reaction mixture consisted of 0.050 ml 2 mM L-DOPA, 0.050 ml 200 U/ml mushroom tyrosinase and 0.050 ml inhibitor. Reaction volume was adjusted to 200 μl with assay buffer. Assays were performed in 96 well Falcon 3097 flat-bottom microtiter plates (Beckton Dickinson, N.J.). Appearance of dopachrome was measured with a WALLAC 1420 Multilable Counter (Turku, Finland). Average velocity was determined from linear enzyme rate as measured by change in absorbance (ΔA450) at 450 nm per minute.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 302.37, ALogP 3.6, HBA 4, HBD 2, PSA 58.92, QED 0.86
Compound (SMILES): O=S(=O)(/C=C/c1ncccc1F)c1ccc(F)cc1
InChIKey: HXIMBPXZVXKUBD-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 281.28, ALogP 2.8, HBA 3, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): CC1CCN(c2ccnc(NCc3cn(C)cn3)n2)CC1
InChIKey: PWKAYICUBVNJAZ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of full-length human OGA expressed in Expi293 (HEK293) cells using 4-methylumbelliferyl-N-acetyl-beta-D-glucosaminide dihydrate as fluorogenic substrate preincubated with enzyme followed by substrate addition and measured every 5 mins for 60 mins by fluorescence based analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 286.38, ALogP 2.06, HBA 6, HBD 1, PSA 58.87, QED 0.93
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: PRLVPYXUDLHWQA-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 639.6, ALogP 5.23, HBA 6, HBD 2, PSA 128.11, QED 0.2
Compound (SMILES): O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1ccc(Cl)cc1
InChIKey: YEPZIHXHWOTWNB-DXBBTUNJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.98, ALogP 4.56, HBA 5, HBD 3, PSA 80.85, QED 0.47