lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)O)cn(C)c24)C3=O)cc(C)c1Cl
InChIKey: SIUYYHMJPRXSEZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): O=C1CCCN1c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: ZODBMINJVGKYIG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 345.37, ALogP 2.54, HBA 7, HBD 1, PSA 88.31, QED 0.61
Compound (SMILES): N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12c1ccccc1-c1nc3ccc([N+](=O)[O-])cc3nc12
InChIKey: BQVIUUDOHMPIGH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 454.41, ALogP 1.86, HBA 10, HBD 2, PSA 177.14, QED 0.43
Compound (SMILES): CCCCN1CCc2ccc(C#N)cc2C1
InChIKey: HWPBJQCGTNVQQO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 214.31, ALogP 2.72, HBA 2, HBD 0, PSA 27.03, QED 0.77
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIKey: CZWWFRADEDMKMN-DHUJRADRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 558.69, ALogP 7.12, HBA 4, HBD 1, PSA 59.28, QED 0.21
Compound (SMILES): CC1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F)s2)=CNC1=O
InChIKey: RKKIGAVPDXUGPT-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels using low folate media after 16 hrs by LC-MS method
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.51, ALogP 3.42, HBA 5, HBD 3, PSA 108.13, QED 0.57
Compound (SMILES): O=C(NC[C@@H]1C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccnc2ccccc12
InChIKey: MOIAIVHWYHJNIE-ROUUACIJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 469.42, ALogP 4.73, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)CN(C)C)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: UYAQPKAVZLNZHI-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 618.19, ALogP 4.04, HBA 8, HBD 1, PSA 91.39, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: UWLDODQTTHDXRJ-DTXPUJKBSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 683.88, ALogP 4.26, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): Cc1ccc(N2CCOCC2)c(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: DRIMARLBYJLITN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.52, ALogP 4.72, HBA 5, HBD 3, PSA 95.17, QED 0.42
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C/c2ccccc2)C[C@@]3(O)[C@H]1C5
InChIKey: BAYMCCNRWJPNES-QHQLREDOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells
Measurement: Ki = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 389.45, ALogP 2.44, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C(C)C)c4)nc32)C1
InChIKey: IJZAEIXTZMXNMM-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 630.77, ALogP 5.2, HBA 8, HBD 1, PSA 97.38, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1CC2
InChIKey: WPCZOFQCPNDXIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 518.54, ALogP 6.14, HBA 6, HBD 2, PSA 84.5, QED 0.31
Compound (SMILES): CNC(=O)c1ccc2c(c1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2
InChIKey: JWSARCOTGLCHON-ZIADKAODSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 538.65, ALogP 3.19, HBA 6, HBD 3, PSA 97.02, QED 0.4
Compound (SMILES): O=C(NCc1cccnc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5cccnc5)cnc34)cccc2c1
InChIKey: IECYCFVBSXMNAZ-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.72, ALogP 6.23, HBA 8, HBD 2, PSA 109.76, QED 0.19
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCCC3)[nH]c(=O)c2s1
InChIKey: MUYIKPWUBQUQAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.4, ALogP 2.28, HBA 5, HBD 2, PSA 77.67, QED 0.78
Compound (SMILES): O=C(c1ccccc1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: SXFYWVBYZTXUFW-BXGNEPPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human recombinant DOR expressed in CHO cell membranes
Measurement: Ki = 0.211 nM (pChEMBL 9.680000305175781)
Descriptors: MW 454.61, ALogP 4.61, HBA 3, HBD 1, PSA 43.78, QED 0.74
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C#N)c(-c3ccccc3)c(C#N)c2c1
InChIKey: UZDYJRPUCGWNAM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 475.94, ALogP 5.32, HBA 6, HBD 1, PSA 98.52, QED 0.38
Compound (SMILES): CCOC(=O)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: CEIVAPWZRJLAEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.29, ALogP 2.36, HBA 6, HBD 1, PSA 81.41, QED 0.8
Compound (SMILES): CCC(=O)N1CCC(C(=O)NCc2ccc(OC)cc2C(F)(F)F)CC1
InChIKey: IJNCJYJSEFDKFC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.39, ALogP 2.98, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2ccccc21
InChIKey: OCAQURGRCXRPCW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 86.51 nM (pChEMBL 7.059999942779541)
Descriptors: MW 345.44, ALogP 2.27, HBA 5, HBD 1, PSA 73.1, QED 0.82
Compound (SMILES): O=C(NCc1cccc(OCCSc2nc[nH]n2)c1)c1nc2ccccc2c(=O)[nH]1
InChIKey: OXTBPBSHWBJLJN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 422.47, ALogP 2.14, HBA 7, HBD 3, PSA 125.65, QED 0.29
Compound (SMILES): COc1ccc(C(=O)C(CCC2CCN(Cc3cccc(C)c3)CC2)C(C)=O)cc1O
InChIKey: SECLJIGCOQQKHR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 423.55, ALogP 4.79, HBA 5, HBD 1, PSA 66.84, QED 0.46
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN1C(N)=NCC21
InChIKey: XJPVLMZNDIDZRP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 542.07, ALogP 4.04, HBA 10, HBD 3, PSA 134.83, QED 0.4
Compound (SMILES): Clc1ccccc1-c1nnnn1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: OVHFWRYXPMCGPE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.94, ALogP 4.34, HBA 5, HBD 0, PSA 46.84, QED 0.6
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
InChIKey: IIHJPMNOLFWOFY-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 K103N mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 19910 nM (pChEMBL 4.699999809265137)
Descriptors: MW 526.02, ALogP 3.5, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N1CCN(CCO)CC1
InChIKey: TXWNEKUONHHMIK-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 482.64, ALogP 2.72, HBA 5, HBD 1, PSA 50.26, QED 0.66
Compound (SMILES): CSc1sc(C(=O)N(C)C)c2c1-c1sncc1CC2
InChIKey: OUDMXNMECYYWIJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 310.47, ALogP 3.39, HBA 5, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CCN1CCc2nc3ccc(C#N)cc3c(NCc3ccc(OC)c(Cl)c3)c2C1
InChIKey: BHHKINOUCSOPMW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition Assay: A series of dilutions of the test compounds were prepared with 10% DMSO in assay buffer and 5 μl of the dilution was added to a 50 μl reaction so that the final concentration of DMSO is 1% in all of reactions. The enzymatic reactions were conducted at room temperature for 60 minutes in a 50 μl mixture containing PDE assay buffer, 100 nM FAM-cAMP or 100 nM FAM-cGMP, a PDE enzyme, and the test compound. After the enzymatic reaction, 100 μl of a binding solution (1:100 dilution of the binding agent with the binding agent diluent) was added to each reaction and the reaction was performed at room temperature for 60 minutes. Fluorescence intensity was measured at an excitation of 485 nm and an emission of 528 nm using a Tecan Infinite M1000 microplate reader.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 406.92, ALogP 4.76, HBA 5, HBD 1, PSA 61.18, QED 0.66
Compound (SMILES): CC(C)(N)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: CJBFMAXXNLPRCH-LOSJGSFVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.59, ALogP 2.11, HBA 6, HBD 4, PSA 99.85, QED 0.3
Compound (SMILES): CC(Oc1cc(C(=O)N2CCC[C@@H](N)C2)nn1-c1ccc(C#N)cc1)C(N)=O
InChIKey: GXWUBLOAKXBSNV-TYZXPVIJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 382.42, ALogP 0.56, HBA 7, HBD 2, PSA 140.26, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: ZQJSQINLNNFBOL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 527.58, ALogP 7.1, HBA 4, HBD 0, PSA 48, QED 0.31
Compound (SMILES): CCOc1ccc(OC[C@@H]2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: LCOJCNYADXGHIN-HHHXNRCGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 463.55, ALogP 5.83, HBA 4, HBD 0, PSA 48, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1S[C@H]1CN[C@H](C(=O)O)C1
InChIKey: YPBDKMOKCCZSBI-APPZFPTMSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.31, ALogP 1.29, HBA 4, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): CCc1nc2ccc(N3CCOCC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: RRDYZUYHBOVBPO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.54, ALogP 4.76, HBA 7, HBD 0, PSA 45.9, QED 0.45
Compound (SMILES): NS(=O)(=O)c1nnc(/N=C/c2cccc(/C=N/c3nnc(S(N)(=O)=O)s3)c2)s1
InChIKey: YIQRFEPXEHEUFQ-IAGONARPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 458.53, ALogP 0.19, HBA 12, HBD 2, PSA 196.6, QED 0.49
Compound (SMILES): CC(C)N1CCN(CCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: LNSJHGDEBCQKEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.46, ALogP 2.37, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): Cc1cnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C3)s1
InChIKey: ULACVJWMWHPKAU-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 602.64, ALogP 5.7, HBA 7, HBD 0, PSA 85.16, QED 0.22
Compound (SMILES): CCCc1cc(OC(=O)c2c(O)cc(O)cc2CCC)cc(O)c1C(=O)O
InChIKey: KDWGMSJHASISHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.39, ALogP 3.63, HBA 6, HBD 4, PSA 124.29, QED 0.43
Compound (SMILES): CCCCCC[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FOAWQVCSTWCVPS-QWMXJGQVSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Boc-Leu-Arg-Arg-AMC substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.72, ALogP 3.94, HBA 8, HBD 3, PSA 149.13, QED 0.13
Compound (SMILES): CCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: SMZIZJIVQRWZQU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 378.43, ALogP 2.67, HBA 7, HBD 0, PSA 70.53, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: YAISSPBEICSIBF-VJZJJTPSSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 809.99, ALogP 5.61, HBA 8, HBD 7, PSA 199.39, QED 0.02
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OCC3CC3)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: WMNYWLWVIOVLGE-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 522.97, ALogP 3.36, HBA 7, HBD 2, PSA 121.93, QED 0.42
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(NC(=O)CCCn2cc(-c3ncnc4[nH]ccc34)cn2)cc1)NO
InChIKey: RNKDRJPQOULABN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 532.61, ALogP 4.02, HBA 8, HBD 5, PSA 166.92, QED 0.09
Compound (SMILES): CCc1ccn2ccnc2c1N1CCCN([C@@H](CC(N)=O)C2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1
InChIKey: CERHKHQEGFSIHF-OJJQZRKESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human Jurkat cells after 2 hrs by scintillation counting method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 522.69, ALogP 2.46, HBA 7, HBD 1, PSA 96.41, QED 0.6
Compound (SMILES): Cn1cnc(Nc2nc(N3CCC(N)CC3)nc3ccc(Cl)cc23)c1
InChIKey: FFRWUFYTZPMLTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 357.85, ALogP 2.69, HBA 7, HBD 2, PSA 84.89, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIKey: KMLBJUJNEUQEJH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 453.46, ALogP 4.88, HBA 6, HBD 1, PSA 76.87, QED 0.33
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4cncc(F)c4)cc3)c(N)c2c1C
InChIKey: NBRQIETWIVDBOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.53
Compound (SMILES): Cc1cccc(CS(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: LWOSHVCTGZMBAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase L100I mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 336.8, ALogP 2.67, HBA 4, HBD 1, PSA 71.93, QED 0.8
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cccc(CN4CCN(C)CC4)c3)ccc21
InChIKey: DHZNVMSRZBNIKF-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 3.6, HBA 6, HBD 1, PSA 64.6, QED 0.63
Compound (SMILES): COCC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@@H]2CCC=C2C)c1O
InChIKey: VQEVJSPNOJTBSA-GLGOKHISSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.9, ALogP 3.08, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): O=C(c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1)N1CCC(N2CCOCC2)CC1
InChIKey: WRMRJBLEOQAWDK-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human N-terminal MDMx (1 to 134 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 632.57, ALogP 7.13, HBA 5, HBD 1, PSA 66.39, QED 0.22
Compound (SMILES): Cc1cc(-c2cc(C(=O)NC3CCCCC3)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: VYXZRNTVXSVADS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 453.95, ALogP 5.12, HBA 4, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): COc1cccc(CNc2nc(N)nc3[nH]c4ccc(O)cc4c23)c1
InChIKey: GCAWNVMYQOLZTA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.37, ALogP 3.02, HBA 6, HBD 4, PSA 109.08, QED 0.46
Compound (SMILES): Cc1ccccc1Oc1cccc(COc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: BLHLLFXSUUNFAX-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 587.56, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(NC3CCCCC3)c12
InChIKey: GOSHGFRVIRAORL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.31, ALogP 2.16, HBA 5, HBD 3, PSA 103.41, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: XAQPCKKFCKSQOW-AREMUKBSSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 532.73, ALogP 6.84, HBA 4, HBD 1, PSA 48.47, QED 0.28
Compound (SMILES): CC1(C)NC(=O)c2c(Cl)cc(Nc3ccncn3)c(=O)n21
InChIKey: VMPOUPXTRIFPLU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed in baculovirus expression system using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 305.73, ALogP 1.47, HBA 6, HBD 2, PSA 88.91, QED 0.88
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C3CC3)c2)ccn1
InChIKey: WFKGXEHYQJXRJE-QHCPKHFHSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 397.52, ALogP 4.95, HBA 5, HBD 2, PSA 86.47, QED 0.66
Compound (SMILES): CC(C)(N)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: AGORGFNWYAUYSU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated recombinant human Nav1.5 expressed in HEK293 cells at holding potential of -150 mV by PatchXpress automated electrophysiology method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 285.27, ALogP 3.17, HBA 3, HBD 2, PSA 63.93, QED 0.91
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCNC3)nc21
InChIKey: GPXCDUCDIFDAGL-CYBMUJFWSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.89, ALogP 3.16, HBA 8, HBD 4, PSA 105.71, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: YSDQQAXHVYUZIW-QCIJIYAXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins in absence of BETP by plate reader method
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 3751.26
Compound (SMILES): CCC1(c2ccc(Cl)c(OC)c2)CCCc2nc(SCc3c(F)cccc3Cl)n(-c3ccc(F)cc3)c21
InChIKey: MVBRLFHXFFXQJD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 559.51, ALogP 8.79, HBA 4, HBD 0, PSA 27.05, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)C[N+](C)(Cc1ccccc1)CC2.[Br-]
InChIKey: MBNZUNQPEQKJJH-UHFFFAOYSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 298.41, ALogP 3.41, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): COC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1
InChIKey: ZPCSSDNRPJQOPA-HXKXIXNFSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 439.6, ALogP 3.97, HBA 6, HBD 1, PSA 88.14, QED 0.75
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)[C@H]2CCOC2)c1O
InChIKey: POGOIUASGHCZBK-DZGCQCFKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 442.97, ALogP 3.86, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: BUMLYNRSGDYSCP-JPYDVTDNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 908.84, ALogP 3.85, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: PQEWSIAVSMDXLM-KJIAAENESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12C mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 2518.98
Compound (SMILES): C[C@@H](N)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BRMYJHHZBRQLRJ-HYKGQQBESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 549.84, ALogP 7.52, HBA 4, HBD 2, PSA 72.55, QED 0.38
Compound (SMILES): COC(=O)CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: KVYGNVSWAYPDOB-SGEDCAFJSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused mouse ERRgamma ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 445.56, ALogP 5.24, HBA 5, HBD 1, PSA 59, QED 0.34
Compound (SMILES): CN(CCc1ccc(Cl)cc1Cl)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: CYCAZTRKOUNUPH-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2025 nM (pChEMBL 5.690000057220459)
Descriptors: MW 369.3, ALogP 2.84, HBA 5, HBD 2, PSA 74.07, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(C(=O)n3cccn3)co2)cc1
InChIKey: GEXFBNAQTYRBJC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 269.26, ALogP 2.24, HBA 6, HBD 0, PSA 70.15, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: DGYXJDVFKWPKTG-RDUUONDTSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1326.57
Compound (SMILES): COC[C@H](C)Oc1cccc2nc(N)nc(N)c12
InChIKey: PGPIOXDJGNVPMB-ZETCQYMHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.29, ALogP 1.21, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(Cn2c3c(c4ccccc42)CCN2C(=O)CCCC32)cc1)NO
InChIKey: XIEDZYSMTIAQIH-OUKQBFOZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal GST-tagged HDAC2 expressed in baculovirus-infected insect cells using RHKK(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 415.49, ALogP 3.82, HBA 4, HBD 2, PSA 74.57, QED 0.39
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cn(C)c(=O)cn2)C3=O)ccc2c1COC2=O
InChIKey: YHYNPVJPWCJBEM-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 452.51, ALogP 1.31, HBA 8, HBD 1, PSA 104.97, QED 0.7
Compound (SMILES): COc1cc(C(C)(C)CN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: JTUQGTNWWPMBKS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 546.14, ALogP 5.96, HBA 8, HBD 2, PSA 96.45, QED 0.32
Compound (SMILES): C[C@@]1(c2cc(CNCCC(F)(F)F)c(F)cc2F)CCSC(N)=N1
InChIKey: DCYWNJDSKJXMKI-AWEZNQCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.39, ALogP 3.67, HBA 4, HBD 2, PSA 50.41, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: QFHGQZBDRXMGEA-IFAQOIFHSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1323.56
Compound (SMILES): NC(=O)c1cnn2cccc2c1NCc1cccc(NC(=O)COc2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: QATGCJSYNNGRKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 505.4, ALogP 3.76, HBA 6, HBD 3, PSA 110.75, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cccc(OC(C)C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: RECRQTJWRQFZCQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.41, ALogP 6.03, HBA 8, HBD 2, PSA 103.83, QED 0.29
Compound (SMILES): c1cc2c(N3CCOCC3)nc(N3CCOCC3)nc2[nH]1
InChIKey: OYMZHKCEBHNHEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 289.34, ALogP 0.63, HBA 6, HBD 1, PSA 66.51, QED 0.87
Compound (SMILES): N=C(NCCCOc1ccc(F)cc1)Nc1ccc(Cl)cc1
InChIKey: YIXQZLPGNXXTFM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by Qpatch clamp method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 321.78, ALogP 3.88, HBA 2, HBD 3, PSA 57.14, QED 0.43
Compound (SMILES): Cc1cc(OS(N)(=O)=O)ccc1-c1ccc(C(=O)c2c(F)ccc(O)c2F)s1
InChIKey: DEDRMRKBJXJIMJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental cytosolic 17beta-HSD2 using [3H]-E2/E2 substrate and NAD+ after 20 mins by HPLC based radio-detection method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.43, ALogP 3.52, HBA 6, HBD 2, PSA 106.69, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(CN2[C@@H]3CC[C@@H]2CC(c2cccc(O)c2)C3)cc1
InChIKey: KRAVJMABYSXIPY-FGZHOGPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.52, ALogP 5.6, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc(F)cc2)N1c1ccc(-c2ccc(F)cc2)cc1
InChIKey: MRZKXWVAWNAMLW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 609.77, ALogP 7.55, HBA 5, HBD 1, PSA 51.18, QED 0.17
Compound (SMILES): CN[C@@H](C)C(=O)c1ccccc1
InChIKey: LPLLVINFLBSFRP-QMMMGPOBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Activity at DAT in rat synaptosomes assessed as release of [3H]DA after 5 mins by liquid scintillation counting method
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 163.22, ALogP 1.48, HBA 2, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): CC(C)Cc1cc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)no1
InChIKey: BNFZELRXWKQQTE-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.38, ALogP 2.03, HBA 5, HBD 1, PSA 84.67, QED 0.92
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C(C)C)c3)ncn2)c1
InChIKey: YZKRTLLFUBQEHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.5, ALogP 4, HBA 6, HBD 3, PSA 96.01, QED 0.56
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cn[nH]c1C(F)(F)F
InChIKey: XOMNCMOWFUVORP-ZETCQYMHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by calcium-4 staining based FLIPR assay
Measurement: IC50 = 4034 nM (pChEMBL 5.389999866485596)
Descriptors: MW 396.31, ALogP 1.53, HBA 7, HBD 1, PSA 105.48, QED 0.66
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3cccc(F)c3)c3c(N)ncnc32)C1
InChIKey: BCVDNVLVZIDDSO-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 368.42, ALogP 2.79, HBA 6, HBD 1, PSA 89.93, QED 0.77
Compound (SMILES): NCc1ccc(C(=O)Nc2cccc(-c3nc4ccc(OCCCN5CCCC5)cc4o3)c2)cc1
InChIKey: VMVCZHWEWHVJHV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of CL264-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 66170 nM (pChEMBL 4.179999828338623)
Descriptors: MW 470.57, ALogP 5.07, HBA 6, HBD 2, PSA 93.62, QED 0.33
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cn3)nc2n1C1CCCC1
InChIKey: CMQQNMGBNSSBLM-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 536.64, ALogP 4.17, HBA 9, HBD 4, PSA 154.37, QED 0.15
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIKey: RASYOKNLFDNVTL-ZHACJKMWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 expressed in insect cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 361.44, ALogP 3.2, HBA 4, HBD 2, PSA 57.5, QED 0.43