lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cccc(N4CCCC4=O)c3)n2)cc1Cl
InChIKey: STSGHHNMBJSUTR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 424.89, ALogP 3.87, HBA 7, HBD 2, PSA 106.26, QED 0.62
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2Cc1ccc(F)cc1
InChIKey: PKWDWUSOSVAQMU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 5144 nM (pChEMBL 5.289999961853027)
Descriptors: MW 318.36, ALogP 3.99, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2ccccc2)CC1
InChIKey: KCYQGEVDVJVGAR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (unknown origin)
Measurement: IC50 = 24680 nM (pChEMBL 4.610000133514404)
Descriptors: MW 489.59, ALogP 4.08, HBA 5, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Cn1cnc2c(c(-c3ccc(O)cc3)cn2CC(=O)Nc2ccncc2Cl)c1=O
InChIKey: IWKPZVJQRAKJRS-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.83, ALogP 2.79, HBA 7, HBD 2, PSA 102.04, QED 0.54
Compound (SMILES): COCCn1cc(-c2n[nH]c3cnc(N4C5CCC4C(=O)N(C)C5)nc23)cn1
InChIKey: AVXYKYUDFKFQSI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 382.43, ALogP 0.67, HBA 8, HBD 1, PSA 105.06, QED 0.69
Compound (SMILES): Cc1sc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)nc1-c1ccncc1
InChIKey: XASYLEIOLRXCJP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 276.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 435.58, ALogP 5.22, HBA 8, HBD 1, PSA 63.17, QED 0.46
Compound (SMILES): COc1cc(Cl)cc(N(CC23CCC(c4ccc(OC)c(C#N)c4)(CC2)CC3)C(=O)c2ccncc2C)c1
InChIKey: JTGBSPOXKVOUHU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 (unknown origin) expressed in CHO cells incubated for 0.5 hr by microplate reader based analysis
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 530.07, ALogP 6.87, HBA 5, HBD 0, PSA 75.45, QED 0.33
Compound (SMILES): CC(C)(O)C#Cc1cc2c(cn1)cnn2-c1ccnc(N)n1
InChIKey: INLYNWWUKSGJGS-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 294.32, ALogP 0.92, HBA 7, HBD 2, PSA 102.74, QED 0.65
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: YXGIENOXWAUTJI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 594.77, ALogP 4.84, HBA 7, HBD 2, PSA 102.18, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)NO)N(C)C)cc1
InChIKey: IPKOKUIXGDZGRK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 523.53, ALogP 4.48, HBA 6, HBD 2, PSA 99.18, QED 0.35
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCOCC1
InChIKey: FPKAQJWXMJAMFS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 11654 nM (pChEMBL 4.929999828338623)
Descriptors: MW 429.48, ALogP 2.65, HBA 9, HBD 2, PSA 111.19, QED 0.48
Compound (SMILES): CCOc1ccc([N+](=O)[O-])c(N/N=C/c2ccc(O)cc2)n1
InChIKey: ZLHBSAQLONBPIS-OQLLNIDSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence microplate reader assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 302.29, ALogP 2.54, HBA 7, HBD 2, PSA 109.88, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCCN(C)Cc1ccc(O)cc1
InChIKey: VSDNNQHHKUMUKF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.62, ALogP 6.42, HBA 5, HBD 1, PSA 54.7, QED 0.21
Compound (SMILES): NC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: MLGGUGPIWDHBAI-LJQANCHMSA-N
Target: Serine/threonine-protein kinase Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: Inhibition of NEK4 (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.39, ALogP 3.18, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CC[C@@H]1[C@@H]2CCN(Cc3ccccc3)[C@@H]1Cc1ccccc12
InChIKey: GRPFNZUEASKUTO-HLAWJBBLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes assessed as inhibition constant presence of haloperidol by scintillation counting analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 291.44, ALogP 4.63, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccccc3C(F)(F)F)n2)cc(N2CCCC2=O)c1
InChIKey: PJYGFZVFZYMHMN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.5, ALogP 4.14, HBA 7, HBD 2, PSA 106.26, QED 0.49
Compound (SMILES): O=C(CCCCCCNCc1ccc2ccccc2c1)NO
InChIKey: ZTHTYSUCXALYGC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 300.4, ALogP 3.39, HBA 3, HBD 3, PSA 61.36, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: WUECJPFZZOZFNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 431.47, ALogP 2.56, HBA 7, HBD 1, PSA 132.84, QED 0.58
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)/N=N/Cc2ccncc2)c1CN1CCCCC1
InChIKey: BJCMPHPEECZLCT-LSDHQDQOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK-2 (unknown origin)
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 396.42, ALogP 1.41, HBA 11, HBD 1, PSA 153.57, QED 0.61
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cccc(Cl)c3)n2)cc(N2CCCC2=O)c1
InChIKey: OSQUKMCHSGBVPP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 452.95, ALogP 3.78, HBA 7, HBD 2, PSA 106.26, QED 0.54
Compound (SMILES): O=C(NO)c1cccc(Cn2cnc(-c3ccccc3)n2)c1
InChIKey: GNQTZQSXWSXXRQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 38826 nM (pChEMBL 4.409999847412109)
Descriptors: MW 294.31, ALogP 2.11, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCCC3)C[C@@H]2c2ccn(C)n2)CC1
InChIKey: YRUCJMSCZIDGFI-YTMVLYRLSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 558.77, ALogP 4.77, HBA 7, HBD 1, PSA 79.42, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)cc1
InChIKey: VCAIGCKZZLIJFZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.51, ALogP 5.04, HBA 4, HBD 2, PSA 83.98, QED 0.61
Compound (SMILES): N#Cc1[nH]c2ccccc2c1CN1CCN(c2ccccc2)CC1
InChIKey: GEVFMRRCRSTMJH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3R assessed as inhibition constant
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cc(Br)c(I)cc12
InChIKey: XODOSMJGHSZKEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 443.03, ALogP 4.53, HBA 3, HBD 1, PSA 50.44, QED 0.56
Compound (SMILES): CC(Nc1cnnc(-c2c[nH]c3ncc(C#N)cc23)n1)C(=O)NCC(C)(C)C
InChIKey: RVWMDKQIEVFKCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 378.44, ALogP 2.25, HBA 7, HBD 3, PSA 132.27, QED 0.62
Compound (SMILES): N#C/C(=C/c1cccc(-c2ncnc3[nH]ccc23)c1)C(N)=O
InChIKey: PBACTZXZNFJQGT-GHXNOFRVSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MAP2K4 (unknown origin) at 100 uM preincubated for 1 hr followed by substrate addition and measured after 1 hr by Z-lyte assay relative to control
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 289.3, ALogP 2.02, HBA 4, HBD 2, PSA 108.45, QED 0.57
Compound (SMILES): Cc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CO)n1
InChIKey: GQQMDOGXIJRPDK-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 535.47, ALogP 2.85, HBA 9, HBD 1, PSA 100.27, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(C#N)c(C)n(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: HGJOYPDCYYKJKB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based fluorometer analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.31, ALogP 4.11, HBA 5, HBD 1, PSA 84.12, QED 0.63
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCCC(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: MFVDXOWXQCQBOV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 13840 nM (pChEMBL 4.860000133514404)
Descriptors: MW 464.65, ALogP 4.97, HBA 4, HBD 3, PSA 87.46, QED 0.29
Compound (SMILES): C[C@H]1CN(c2nc3ccc(Cl)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: KPLTXOWOJNWKCJ-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.42, ALogP 4.82, HBA 6, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): C[C@@H]1CCN(c2ccc(C#N)cn2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: RJQGZZJLHCOKLX-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 373.42, ALogP 2.56, HBA 6, HBD 2, PSA 106.39, QED 0.56
Compound (SMILES): Cc1noc(-c2ccc(C(C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)n3nnc4ccccc43)cc2)n1
InChIKey: AWPQDTIETWJPSM-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Flag-tagged human PTP1B (1 to 298 residues) expressed in Escherichia coli BL21 using FDP as substrate
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 627.59, ALogP 7.11, HBA 7, HBD 2, PSA 127.16, QED 0.15
Compound (SMILES): O=C(CCCC1CCSS1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: RWRIQCPRDVTYTG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 465.67, ALogP 3.78, HBA 6, HBD 0, PSA 70.58, QED 0.6
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc2cn[nH]c2c1
InChIKey: LTZJAUCJMCNMEQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 330.39, ALogP 4.14, HBA 4, HBD 3, PSA 87.82, QED 0.53
Compound (SMILES): Fc1cccc(Nc2nc(-c3nccs3)cs2)c1
InChIKey: IALVPYOIIOBVIK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 993.6 nM (pChEMBL 6)
Descriptors: MW 277.35, ALogP 4.15, HBA 5, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=C(NCCc1cccc(F)c1)[C@@H](c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: RJJPCRHOHYRIJX-UXHICEINSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 cysteine protease-Mpro assessed as inhibition constant
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 570.92, ALogP 6.24, HBA 4, HBD 1, PSA 75.19, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: PNZZNNLKSKJYFE-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 297.36, ALogP 2.75, HBA 3, HBD 2, PSA 55.81, QED 0.9
Compound (SMILES): CC(C)N1C[C@H](C)[C@H](NC(=O)c2cc3ccc(Br)cc3[nH]2)C1
InChIKey: LOSOPIVYJSAUGK-MEDUHNTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.29, ALogP 3.39, HBA 2, HBD 2, PSA 48.13, QED 0.88
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccccc12
InChIKey: BEOHKTZPLVXCFG-NKPXSSHVSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investigated. CSP analysis was carried out on the 40 kDa complex of 15N-labeled full length precursor SUMO-1-GGHSTV (SUMO-1-FL) with unlabeled SENP1-C603S. An equimolar amount of SPI-01 was added to the 1:1 enzyme-substrate complex. The only observed CSP on the 15N-labeled precursor SUMO-1-FL was on the C-terminal residues S99 and V101 (FIGS. 7 and 8) (Song et al., PNAS 101:14373-8 (2004)). This result indicates that SPI-01 binds the enzyme-substrate complex at the interface between SENP and the C-terminal tails of precursor SUMO-FL. X-ray crystal structures showed that the C-terminal tail of precursor SUMO sits in and projects out of the catalytic tunnel of SENPs (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006)). In the case of SENP1, the region that interacts with the projected C-terminus is predominantly acidic and favors the C-terminus of SUMO-1, which is polar and positively charged, over that of SUMO-2, whose C-terminus is mainly hydrophobic (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006); and Shen et al., The Biochemical Journal 397:279-88 (2006)).
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 678.75, ALogP 8.65, HBA 10, HBD 4, PSA 210.22, QED 0.05
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ccc(C(=O)NO)cc4)cc3n2)cn1
InChIKey: ZPDSADGKXLOVPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by ADP-Glo luminescent kinase assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 506.59, ALogP 3.35, HBA 10, HBD 2, PSA 112.94, QED 0.29
Compound (SMILES): Cc1cnc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3F)C2=O)cn1
InChIKey: LPEZWOPFRXAYNB-HXUWFJFHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.57, ALogP 3.28, HBA 6, HBD 3, PSA 133.39, QED 0.46
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2
InChIKey: KXCBTFVHUFFVNM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.94, ALogP 4.64, HBA 5, HBD 1, PSA 88.85, QED 0.6
Compound (SMILES): O=C1NC(=O)C(=NNc2cccc(-c3nc4ccccc4[nH]3)c2)C(=O)N1
InChIKey: FHKZZINQCMHAGZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 348.32, ALogP 1.36, HBA 6, HBD 4, PSA 128.34, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ncncc12
InChIKey: RNIUZVHLSOCFGG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.37, ALogP 3.53, HBA 5, HBD 2, PSA 88, QED 0.54
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(-c2nn3c(-c4ccc(C#N)cc4)cnc3s2)cc1
InChIKey: DHAZVVKQOCTFFZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 427.53, ALogP 5.01, HBA 6, HBD 0, PSA 74.29, QED 0.46
Compound (SMILES): CC(O)(CC#Cc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: MHSIPJGKEHUWFL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 22350 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.47, ALogP 4.2, HBA 3, HBD 2, PSA 60.77, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccncc4)c3c2)Cn2nnnc2N1C
InChIKey: SCRHBMKJEJWROD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 387.41, ALogP 1.97, HBA 8, HBD 2, PSA 117.51, QED 0.55
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)CCC(C2CCOCC2)O3)cc1
InChIKey: WXHDYSWCFLGWGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 457.64, ALogP 5.22, HBA 4, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): CC1(C)CCN(Cc2ccc(C(=O)NC[C@]3(O)CCCN(c4cc(NCc5ccccc5)ncn4)C3)c(O)c2)CC1
InChIKey: PWYRDVXYAOGDNK-JGCGQSQUSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 in human MOLM-13 cells assessed as reduction in m6A methylation level
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 558.73, ALogP 4.18, HBA 8, HBD 4, PSA 113.85, QED 0.31
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)nc2)c2ncccc12
InChIKey: ZGUSMMUTIWZXMZ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 473.51, ALogP 3.93, HBA 6, HBD 2, PSA 118.48, QED 0.41
Compound (SMILES): C[C@@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21
InChIKey: OSOHXUSZEVLQCS-NSHDSACASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.38, ALogP 2.7, HBA 6, HBD 2, PSA 80.55, QED 0.64
Compound (SMILES): C/C(=N\OCc1cc(C(=O)O)ccc1C#N)c1ccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)cc1Cl
InChIKey: YQSSHFJUFMLIMK-YSYOEVFLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-transfected with CRE-Luc reporter plasmid assessed as receptor transactivation incubated for 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 625.99, ALogP 7.86, HBA 8, HBD 1, PSA 127.17, QED 0.13
Compound (SMILES): O=C(c1cccs1)c1sc(N2CCOCC2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: ZCFFHFGLYPYSQU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 401.47, ALogP 3.85, HBA 8, HBD 0, PSA 85.57, QED 0.37
Compound (SMILES): C[C@@H]1Cc2cc(OCCCN3CCCC3)ccc2[C@H]2CC[C@]3(C)[C@@H](N4CCCC4)CC[C@H]3[C@H]12
InChIKey: SORNPDADRIGIFO-LSVBPWPTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at recombinant human histamine H3 receptor expressed in CHO-K1 cells preincubated for 10 mins followed by [35S]GTPgammaS addition and measured after 60 mins by TopCount NXT based scintillation analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 450.71, ALogP 6.12, HBA 3, HBD 0, PSA 15.71, QED 0.49
Compound (SMILES): Fc1ccc(Nc2nc(-c3nccs3)cs2)cc1
InChIKey: JKLORPQQXDJLFW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 956.8 nM (pChEMBL 6.019999980926514)
Descriptors: MW 277.35, ALogP 4.15, HBA 5, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: ZVWPAJGWVHTYOY-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.82, ALogP 2.94, HBA 3, HBD 1, PSA 43.78, QED 0.94
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: LXRBPWHQMGKMRT-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.58, ALogP 4.98, HBA 6, HBD 2, PSA 107.77, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)c1
InChIKey: NSSYPJNYEPMOLH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 504.4, ALogP 5.17, HBA 8, HBD 1, PSA 119.27, QED 0.36
Compound (SMILES): Cc1onc(-c2ccccc2)c1C=CCCCCCNC(=O)C(C)(C)S
InChIKey: ZGHBHVXMFJZHBU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.53, ALogP 5.05, HBA 4, HBD 2, PSA 55.13, QED 0.48
Compound (SMILES): O=C[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: URAZNJORDPZLHD-UFYCRDLUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant by Cheng-Prusoff equation analysis
Measurement: Kd = 18920 nM (pChEMBL 4.71999979019165)
Descriptors: MW 435.49, ALogP -0.2, HBA 6, HBD 5, PSA 144.66, QED 0.29
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: SCKVBJQVIWIMMY-AHHHCUNGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as ternary complex formation by measuring dissociation constant incubated for 15 mins in the presence of 6His tagged human VCB by fluorescence polarization-based displacement assay
Measurement: Kd = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1014.23
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@H]2CCCN2)[C@@H](O)[C@H]1O
InChIKey: LKVJEMXWEODCAY-FGOODDOWSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Escherichia coli
UniProt: P16659
Assay: Binding affinity to Escherichia coli K12 Prolyl-tRNA synthetase
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 443.44, ALogP -2.84, HBA 13, HBD 5, PSA 203.81, QED 0.31
Compound (SMILES): CCn1c(=O)c2ccnn2c2cc(N)c(C(=O)NCc3cccnc3)cc21
InChIKey: PKTAJMUNQBHIIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 362.39, ALogP 1.58, HBA 7, HBD 2, PSA 107.31, QED 0.54
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]nc(-c3ccnc(N)n3)c2c1
InChIKey: YYDZERROCWRVDT-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 293.33, ALogP 1.72, HBA 5, HBD 3, PSA 100.71, QED 0.59
Compound (SMILES): C#CCCCCCN1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: IJPOIHRHFSVJOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 474.98, ALogP 6.74, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): O=C(/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)c1cccs1
InChIKey: BXSNVZCIQOQNET-MRCUWXFGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 407.48, ALogP 4.92, HBA 6, HBD 0, PSA 77.5, QED 0.36
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(OC)c2)c2cc(C)[nH]c2c1=O
InChIKey: AVBQIZYXLUVYRI-SNAWJCMRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD4 bromodomain 1 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 421.5, ALogP 3.36, HBA 5, HBD 1, PSA 76.56, QED 0.64
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CNC)cc1OC
InChIKey: NKLIQPGAAQEIJG-KRWDZBQOSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight
Measurement: EC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.53, ALogP 2.65, HBA 7, HBD 4, PSA 105.32, QED 0.47
Compound (SMILES): CC(C)n1c(=O)ccc2c1ccn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
InChIKey: CEKKJDQFDVJLTR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.28, ALogP 2.79, HBA 8, HBD 1, PSA 118.47, QED 0.51
Compound (SMILES): CCc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: LEHFCHSREMRJMI-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 563.53, ALogP 3.5, HBA 9, HBD 1, PSA 100.27, QED 0.44
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: RXXCBUJREGMALF-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant hexahistidine tagged human MT-SP1 (596 to 855 residues) expressed in Escherichia coli BL21 gold (DE3) cells using Boc-Leu-Arg-Arg-AMC as substrate by ITC analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.53, ALogP 5.09, HBA 6, HBD 5, PSA 153.45, QED 0.17
Compound (SMILES): CNC(=S)NC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: OGDRSCXNYWZCPM-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.76, ALogP 3.63, HBA 5, HBD 7, PSA 137.39, QED 0.11
Compound (SMILES): O=C(O)c1c(C2CC2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: OKOHKZNRTKWMBM-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin)
Measurement: IC50 = 4786 nM (pChEMBL 5.320000171661377)
Descriptors: MW 323.78, ALogP 5.13, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): CC(C)(O)c1ccc(-c2cn3cccc3c(=O)[nH]2)cc1
InChIKey: WADUGMWGTNMWRD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 268.32, ALogP 2.52, HBA 3, HBD 2, PSA 57.5, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3ccc(O)cc3)CC2)cc1
InChIKey: IJWISWWNAZRDNL-VWLOTQADSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based fluorometer analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.56, ALogP 3.85, HBA 5, HBD 4, PSA 123.48, QED 0.37
Compound (SMILES): CC(C)CN(c1ccc(N(C)C)cc1)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: JCOLWFNLBBEIIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 488.65, ALogP 4.22, HBA 6, HBD 1, PSA 79.31, QED 0.63
Compound (SMILES): COC1O[C@H](Cn2ccc(=O)n(C[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O)c2=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NHWYVEGZGDWAPK-WADMREBESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 464.42, ALogP -5.08, HBA 14, HBD 6, PSA 202.3, QED 0.23
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)c(OC)c3)C2)cc1
InChIKey: SMQIGMOBTCEUOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): CCc1nn(CC2CC2)c(C)c1C1CCN(C[C@H]2CN(CC3(C(=O)O)CC4CC4C3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: POFJJAROYFMIIN-HKELVWSBSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 562.77, ALogP 5.7, HBA 5, HBD 1, PSA 61.6, QED 0.4
Compound (SMILES): O=C(COc1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: SOKWAQDMVUMRKD-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 312.37, ALogP 2.12, HBA 4, HBD 1, PSA 53.01, QED 0.94
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](N)C[C@H]2C)n1
InChIKey: KGBACHRSVCXHFP-KGLIPLIRSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 493.52, ALogP 3.5, HBA 8, HBD 2, PSA 111.19, QED 0.44
Compound (SMILES): NC(=O)c1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1
InChIKey: RLVOAFVRHDAICG-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 458.51, ALogP 4.87, HBA 4, HBD 2, PSA 85.24, QED 0.46
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: IUFLRSMAQREKRN-UIICDIJFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal His-tagged GDP-bound KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 2 hrs followed by addition of SOS protein and unlabeled GTP measured after 30 mins by Alphascreen assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 619.69, ALogP 6.11, HBA 8, HBD 1, PSA 83.84, QED 0.28
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MOZIKWXTNVWDAB-JPNWVCBHSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Binding affinity to NTCP (unknown origin) assessed as inhibition constant
Measurement: Ki = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 447.62, ALogP 3.8, HBA 4, HBD 3, PSA 103.7, QED 0.57
Compound (SMILES): COc1nc2ccc([C@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: HVSWHSCHDKSPHW-NDEPHWFRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgammmat LBD expressed in HEK293T by one-hybrid reporter assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 568, ALogP 5.93, HBA 7, HBD 1, PSA 85.95, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(COc3ccc(C4Nc5ccccc5C(=O)N4Nc4ccccc4)cc3)nn2)c(C)c1
InChIKey: ICJAIKZNSKSMCA-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) assessed as inhibition constant using p-nitrophenyl-alpha D-glucopyranoside as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 573.66, ALogP 5.71, HBA 8, HBD 3, PSA 113.41, QED 0.21
Compound (SMILES): CC(C)n1cc(C(=O)NC2CCOCC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: DJHWPKSBDIEQGY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/del (746 to 750 residues) mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 550.65, ALogP 3.26, HBA 11, HBD 2, PSA 145.92, QED 0.34
Compound (SMILES): [2H]C([2H])([2H])n1ncc2cc(-c3nc(NCc4cccc(F)c4)[nH]c3-c3cccc(C)n3)ccc21
InChIKey: QYMHHIWJCCQYPU-BMSJAHLVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Mus musculus
UniProt: P00186
Assay: Inhibition of mouse CYP1A2
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 412.47, ALogP 5.09, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1cccc(C(F)(F)F)c1)cn2CCCCCCC(=O)NO
InChIKey: ZEWRQBNFEANYQN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.56, ALogP 6.98, HBA 5, HBD 2, PSA 80.29, QED 0.14
Compound (SMILES): COCCCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1.O=C(O)C(=O)O
InChIKey: XHXCJKNEBFAUSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.5, ALogP 3.88, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): C[C@H]1CN(C2COC2)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: XQGSCOPKLHKANW-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 643.05, ALogP 2.08, HBA 11, HBD 3, PSA 160.84, QED 0.27
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): N#CC1=C(NC[C@]2(O)O[C@H](O)[C@@H](O)[C@@H](O)[C@H]2O)Oc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(Cl)cc1
InChIKey: DNWQRABCPKVEES-IGMJBKBHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by colorimetric analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 510.91, ALogP -0.95, HBA 11, HBD 8, PSA 204.08, QED 0.24
Compound (SMILES): C=CC[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21
InChIKey: GWXTUUGNDSZLLS-OAHLLOKOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.42, ALogP 3.25, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccccc2COc2ccccc2CNC(=N)NC1=O
InChIKey: OOTJXWDTBLCNSJ-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 564.74, ALogP 4.04, HBA 5, HBD 7, PSA 154.46, QED 0.14
Compound (SMILES): CCCCCCCCCCNC(=O)OC[C@H](CSC[C@@H](NC(C)=O)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCCCC
InChIKey: UHAAOSFNYKAWJW-VSJLXWSYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 843.07, ALogP 5.67, HBA 11, HBD 6, PSA 220.08, QED 0.03
Compound (SMILES): O=C(CCCCCCNCc1ccc(-c2ccccc2)s1)NO
InChIKey: SGDSORAAJXVVRX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 332.47, ALogP 3.96, HBA 4, HBD 3, PSA 61.36, QED 0.35
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1
InChIKey: LGAFZGSECXDYIR-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 645.04, ALogP 2.86, HBA 10, HBD 3, PSA 151.61, QED 0.27
Compound (SMILES): C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3CC[C@](C)(O)CC3)cc2cc1Cl
InChIKey: NUYCWNJIHYOIHZ-LCMPSIMXSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 388.9, ALogP 3.31, HBA 5, HBD 2, PSA 78.35, QED 0.84