lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TXRYRWFBJHQBFA-WHRBDNGYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 461.91, ALogP 1.5, HBA 10, HBD 4, PSA 134.78, QED 0.43
Compound (SMILES): CC(=O)OCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: IONJGLRMLNKQBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 359.41, ALogP 2.07, HBA 5, HBD 2, PSA 101.15, QED 0.52
Compound (SMILES): N/C(=N\C(=O)CCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NCCC[C@H](NCc1ccccn1)C(=O)NCc1ccc(CNCCCNC2CCCCC2)cc1
InChIKey: KANFMBTVUGVXPD-DYVQZXGMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured by Scatchard plot analysis
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1025.29
Compound (SMILES): Cc1ccc(F)cc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: FIIRVJGIVROMCZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): Cc1cc(-c2ccccc2C#N)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: LCIOUSQUIGEHLM-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 using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.46, ALogP 5.31, HBA 7, HBD 2, PSA 120.64, QED 0.45
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N(CC#Cc1cccc(=O)[nH]1)c1ccccc1
InChIKey: DIZFEDMSJMKBIB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 478.39, ALogP 5.04, HBA 2, HBD 1, PSA 53.17, QED 0.42
Compound (SMILES): O=C1COc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ccc(F)c4c65)OC3)nc2N1
InChIKey: IQAFIJPUNMKZDL-OKIHYQJDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG cardiac ion channel
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 466.47, ALogP 1.89, HBA 8, HBD 2, PSA 103.71, QED 0.59
Compound (SMILES): COc1ccc2c(c1)Sc1c(OC)cccc1C(OP(=O)([O-])OC1=Cc3ccc(OC)cc3Sc3c(OC)cccc31)=C2.[Na+]
InChIKey: ROISPJLISLVPRS-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 634.67, ALogP 8.48, HBA 9, HBD 1, PSA 92.68, QED 0.19
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C(F)(F)F)c2)n1
InChIKey: YDGGMWXQJWEPOJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 391.35, ALogP 3.1, HBA 5, HBD 2, PSA 92.67, QED 0.71
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)C3)c2cc1OC
InChIKey: MAFLNVHJDUAFEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 502.45, ALogP 4.6, HBA 7, HBD 0, PSA 53.96, QED 0.49
Compound (SMILES): COc1ccc(COc2cc3c(c4c2[C@H](C(C)C)C2=C(O4)C(C)(C)C(=O)C(C)(C)C2=O)[C@@H](C(C)C)C2=C(O3)C(C)(C)C(=O)C(C)(C)C2=O)cc1
InChIKey: AHJUQWWPVQBSCW-RRPNLBNLSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 682.85, ALogP 8.45, HBA 8, HBD 0, PSA 105.2, QED 0.28
Compound (SMILES): Cl.Nc1c(Br)cc(C(CO)NC2CCCCC2)cc1C(F)(F)F
InChIKey: TXLYYWYXBWWYOO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.24, ALogP 4.01, HBA 3, HBD 3, PSA 58.28, QED 0.69
Compound (SMILES): CC(C)(C)CNCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: LXBSZQFHHPQENT-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 390.94, ALogP 4.22, HBA 4, HBD 3, PSA 65.61, QED 0.57
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: MHZIAJWURHRTFV-YYQNIRDASA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1444.79
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1
InChIKey: CHJLMVBYELJCLC-UYPAYLBCSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) in PRC2 complex using H3 (1 to 24 residues) and 3H-SAM as substrate incubated for 1 hrs by Scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 532.48, ALogP 4.6, HBA 5, HBD 2, PSA 83.66, QED 0.59
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(-c2cccc(Cl)c2)n1
InChIKey: CNKRGRHUCUWHEI-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 393.76, ALogP 3.48, HBA 5, HBD 2, PSA 93.79, QED 0.4
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2ncc(C(=O)O)c2O)cc1
InChIKey: VJHPLTJILJQQNY-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 311.32, ALogP 0.33, HBA 6, HBD 3, PSA 121.52, QED 0.73
Compound (SMILES): CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Nc4c(F)cccc4Cl)noc3c2F)c1=O
InChIKey: WEAYBZJKBAGZHG-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and Q6 as coenzyme by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 533.84, ALogP 4.69, HBA 9, HBD 2, PSA 107.34, QED 0.33
Compound (SMILES): CCN(CC)c1cc(NC(=O)NNc2cc(-c3ccc(F)cc3)c3cnn(C)c3n2)cc(Cl)n1
InChIKey: VMXCURLSMIISBW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 3150 nM (pChEMBL 5.5)
Descriptors: MW 482.95, ALogP 4.82, HBA 7, HBD 3, PSA 100, QED 0.26
Compound (SMILES): Cc1ccc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)cc1C
InChIKey: PMLBWSRGSGCWEV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.44, ALogP 3.8, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): CCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(=O)c(C(=O)N2CC[C@H](c3ccccc3F)C2)c1O
InChIKey: DGVLFASAPIUBMI-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 515.59, ALogP 4.23, HBA 7, HBD 1, PSA 93.25, QED 0.41
Compound (SMILES): COc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)cnc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: DUWMMEBOVLTYRR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at -80 mV holding potential by Qpatch clamp method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 585.66, ALogP 3.71, HBA 11, HBD 1, PSA 97.34, QED 0.38
Compound (SMILES): c1cc2c(cn1)Oc1ccc3cc1N2CCCCNCCCCO3
InChIKey: KTIXBVOWNFOPEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 (unknown origin) measured by ADP-Glo kinase assay
Measurement: IC50 = 433.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 325.41, ALogP 3.87, HBA 5, HBD 1, PSA 46.62, QED 0.8
Compound (SMILES): C=CCOCc1cn(C2CCON2C(=O)OCc2ccccc2)c(=O)[nH]c1=O
InChIKey: YSMGJFLBOSKFLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 LTR reverse transcriptase infected in human CEM cells using RNA template incubated for 1 hr by RT-PCR based cell-free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.39, ALogP 1.71, HBA 7, HBD 1, PSA 102.86, QED 0.57
Compound (SMILES): Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(c5ccccc5)CC4)cc3)oc12
InChIKey: HBHOZZXDUXCWRA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 524.58, ALogP 5.33, HBA 8, HBD 3, PSA 115.06, QED 0.28
Compound (SMILES): C[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: YUZAZVPNGPARBQ-AVWBDOJWSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 315.18
Compound (SMILES): CC(Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: HXPLOWGURAOUPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 543.07, ALogP 4.06, HBA 7, HBD 2, PSA 124.15, QED 0.26
Compound (SMILES): Clc1cccc(Cn2ccc3c(NCC4CCCO4)nc4ccccc4c32)c1
InChIKey: SBQISXWGDOECAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.9, ALogP 5.48, HBA 4, HBD 1, PSA 39.08, QED 0.49
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2ccc(F)c(OCC(F)(F)F)c2)cc1OC
InChIKey: LHEZYLNMOXZJHY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 629.98, ALogP 5.76, HBA 8, HBD 2, PSA 135.89, QED 0.22
Compound (SMILES): C[C@H](CC[C@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIKey: RTBRKGVJBGKMFF-YMEFNWBESA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 442.61, ALogP 6.66, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): COCCNC(=O)[C@H]1C[C@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: XPVZNOMOFDYFHZ-SHTZXODSSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.37, ALogP 3.08, HBA 8, HBD 2, PSA 106.85, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: PGESCNDGFVOKMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 274.31, ALogP 1.27, HBA 4, HBD 2, PSA 101.73, QED 0.73
Compound (SMILES): Cn1ccc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)c1
InChIKey: KIUMBIWMXBUHDW-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 324.43, ALogP 3, HBA 4, HBD 1, PSA 64.15, QED 0.92
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccccc1Cl
InChIKey: RQPBOCBJUGACOV-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.92, ALogP 3.48, HBA 5, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIKey: HCCMKPYOWKZBAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.27, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C[C@H](CC[C@H](N)C(=O)O)CNC(=N)N)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIKey: PIPIGVDBQNOVRQ-AJMRDRLISA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 625.64, ALogP 0.52, HBA 13, HBD 6, PSA 259.75, QED 0.09
Compound (SMILES): Cn1nccc1Cc1cc(=O)n2nc(Nc3c4c(cc5c3CCC5)CCC4)nc2[nH]1
InChIKey: XTEVTOQOCBWGJB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.47, ALogP 2.46, HBA 7, HBD 2, PSA 92.9, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(NCc3ccccc3)[nH]c(=O)c2C#N)cc1OC
InChIKey: IUJLAFCNAJCFHT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 16310 nM (pChEMBL 4.789999961853027)
Descriptors: MW 362.39, ALogP 2.94, HBA 6, HBD 2, PSA 100.03, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(NC(=O)NC23CC4CC(C)(CC(C2)c2ccccc24)C3)CC1
InChIKey: KQKQYYXJYKFIRK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 459.66, ALogP 4.09, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1CO2
InChIKey: QCIKADXJBBMAHM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed as induction of coactivator SRC-1 peptide recruitment measured by TR-FRET assay
Measurement: EC50 = 14.33 nM (pChEMBL 7.840000152587891)
Descriptors: MW 525.34, ALogP 6.88, HBA 7, HBD 1, PSA 103.91, QED 0.29
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2cncc(C(=O)O)n2)cc1
InChIKey: HUTQJUBSIIMGIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as dissociation constant measured upto 30 mins in presence of tracer by competitive fluorescence polarization assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 495.48, ALogP 1.49, HBA 11, HBD 5, PSA 221.1, QED 0.26
Compound (SMILES): CC1(C)Oc2ccc(/C(Cn3ccnc3)=N/OC(=O)c3ccc4ccccc4c3)cc2O1
InChIKey: HAHPBHJWRHEGQZ-SZXQPVLSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed type inhibition of electric eel AChE by reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.46, ALogP 4.8, HBA 7, HBD 0, PSA 74.94, QED 0.26
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CNCCO1)S(=O)(=O)c1ccc(N)cc1
InChIKey: MMZHBEMXSVZXIU-RBZQAINGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 54.31 nM (pChEMBL 7.260000228881836)
Descriptors: MW 504.65, ALogP 0.99, HBA 7, HBD 4, PSA 133.99, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIKey: WOCIUCKQELNRGS-KXKDPZRNSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q48485
Assay: Inhibition of Klebsiella pneumoniae UGM expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 329.78, ALogP 3.17, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)NC2CCCCC2)c2ccccc21)NO
InChIKey: GHMJKHMMSGAJDV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 385.51, ALogP 4.16, HBA 4, HBD 3, PSA 83.36, QED 0.34
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCCc4cccnc4)c3)cc2)cc(C)c1Cl
InChIKey: HYLLTCUSKJQRPN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 745.64, ALogP 7.88, HBA 10, HBD 2, PSA 158.35, QED 0.09
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)nc2c1
InChIKey: VNFNYBBLPFNLBF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.46, ALogP 3.43, HBA 6, HBD 2, PSA 109.96, QED 0.43
Compound (SMILES): CCCOc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc(OC)c1
InChIKey: BUPBMKIVJYJXQB-LGMDPLHJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 384.41, ALogP 4.58, HBA 5, HBD 2, PSA 91.58, QED 0.41
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](O)C[C@H]2C(=O)N(C)c2ccccc2)n1
InChIKey: RPFCYMKAWXZBHF-YOEHRIQHSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Displacement of tracer from recombinant Tb-labeled DNA polymerase theta (unknown origin) assessed as end point Kd using DNA as substrate preincubated for 30 mins followed by compound addition for 2 hrs by HTRF assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.39, ALogP 2.88, HBA 5, HBD 1, PSA 80.46, QED 0.85
Compound (SMILES): O=C(CNc1cccc(Cl)c1F)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: ZHEHNJAWYZYXOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 402.86, ALogP 2.95, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CN(C(=O)CCC(=O)O)C1CCN(Cc2cccc(C(=O)Nc3[nH]c4ccccc4c3C(=O)Nc3ccc(CCCc4ccc(C(=O)O)cc4)cc3)c2)C1.Cl
InChIKey: ODQQRGNRIDMVRX-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 729.83, ALogP 6.44, HBA 6, HBD 5, PSA 172.14, QED 0.08
Compound (SMILES): Cc1c(CNCCCNC(=O)/C=C/c2cccnc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: RUDHZEJNNVIVKE-FMIVXFBMSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 511.62, ALogP 4.95, HBA 6, HBD 2, PSA 101.3, QED 0.25
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(nn2)OCCO3)CO1
InChIKey: HVUKPSOYOOJPTJ-CATHIWNASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 454.46, ALogP 1.72, HBA 9, HBD 1, PSA 96.73, QED 0.62
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCCO1)C2
InChIKey: VELCIJHTXAIRCT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 437.47, ALogP 3.83, HBA 6, HBD 0, PSA 77.69, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1cc2ccccc2o1)B(O)O
InChIKey: BXHOGNGAVFOEGS-KRWDZBQOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 323.16
Compound (SMILES): Cc1ncsc1-c1cnn(C(CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: LVFYRSDTZFJORD-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 523, ALogP 4.77, HBA 9, HBD 0, PSA 101.25, QED 0.23
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)NC1CC(=O)N(C)C1)C2
InChIKey: OHPFIURCPBDDFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.52, ALogP 1.99, HBA 7, HBD 1, PSA 105.48, QED 0.6
Compound (SMILES): CO[C@H]1CN(c2c(-c3cccc(C#N)c3)cncc2-c2nc3c(F)cccc3[nH]2)C[C@H]1N
InChIKey: OLWDHUBPSHBMFQ-CTNGQTDRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 428.47, ALogP 3.46, HBA 6, HBD 2, PSA 103.85, QED 0.52
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cc1O
InChIKey: HYXWJAJIFRJOAM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 467.5, ALogP 2.23, HBA 6, HBD 3, PSA 136.9, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WJOPFCHOEDZOJH-FYOHGXGVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to recombinant HER2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 1806.03
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCOCC(O)P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: XBWZPOYUTYXAPK-UHFFFAOYSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.2, ALogP -1.37, HBA 7, HBD 4, PSA 150.56, QED 0.38
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(Br)cc(NC(=O)c2ccc(F)cc2)c1
InChIKey: YQBUNHYRWANHPP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 512.42, ALogP 5.61, HBA 3, HBD 2, PSA 61.44, QED 0.39
Compound (SMILES): CN1CCC(Oc2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4nnn(C)n4)n3)cc2)CC1
InChIKey: HAHJROMRBNGDOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.99, ALogP 4.28, HBA 10, HBD 2, PSA 105.91, QED 0.39
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@@](OCCCSCCNC(=O)c2ccc(C(=O)NCCSCCCO[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)cc2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]
InChIKey: BQRNOJVEJDDFMM-OKQIABBQSA-L
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Inhibition of CD22 in human Daudi cells preincubated for 15 mins followed by biotinylated dimeric 2-(78-biotinoylamino-1,4,7,10,13,16-hexaoxa-octadecyl)-1,4-bis(2-aza-l-oxo-8-(sodium(5-acetamido-3,5,9-trideoxy-9-(4-phenylbenzamido)-D-glycero-a-D-galacto-non-2-ulopyranosyloxyonate))-5-thia-octyl) benzene probe addition incubated for 20 mins by flow cytometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1341.52
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCO5)n3)nc2)CC1
InChIKey: GLDVFVXCMSQZMZ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 450.52, ALogP 3.33, HBA 8, HBD 1, PSA 75.64, QED 0.61
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cccc(OC)n4)c(C)c3c2)CC1
InChIKey: LBVDTAALQWYENW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 3.95, HBA 4, HBD 2, PSA 53.18, QED 0.68
Compound (SMILES): CCNNC(=O)c1ccc(Cn2nnnc2-c2cccs2)cc1
InChIKey: YGNUESYWCKCMEX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.4, ALogP 1.7, HBA 7, HBD 2, PSA 84.73, QED 0.67
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(Cl)cc3C(F)(F)F)C2)=C1Cl
InChIKey: IHWHBAHCYJCLAH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 459.21, ALogP 3.41, HBA 6, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): Cn1cc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCCn2c(NC(=O)c3cn(C)nc3C(F)(F)F)nc3cc(C(N)=O)ccc32)c(C(F)(F)F)n1
InChIKey: XVAUYNFRMIIVGI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 758.64, ALogP 4.07, HBA 12, HBD 4, PSA 215.66, QED 0.11
Compound (SMILES): OC[C@@H](O[C@H]1CCCN(Cc2nc3ccccc3[nH]2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: BBVDAZWVTVADSO-WEWMWRJBSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 496.44, ALogP 6.33, HBA 4, HBD 2, PSA 61.38, QED 0.31
Compound (SMILES): CCn1cc(NC(=O)OCc2ccc(F)c(F)c2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: FMIRKNHZAPAFEZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 512.58, ALogP 5.64, HBA 7, HBD 1, PSA 68.62, QED 0.35
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc(F)cc3)cc2)[C@H]1NC(C)=O
InChIKey: LHOLKWXDSAJQQF-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 468.57, ALogP 4.44, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): COc1ccc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccc(OC)cc3)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n2cnc3c(N)ncnc32)cc1
InChIKey: RKFOOQRRMNOARS-UMCMBGNQSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Agonist activity at human P2X1R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 775.45, ALogP 2.12, HBA 18, HBD 5, PSA 309.73, QED 0.09
Compound (SMILES): O=C(c1ccc(Nc2ncc(Cl)c(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: OVVJTDCOSRWTDU-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 518.09, ALogP 6.46, HBA 6, HBD 1, PSA 61.36, QED 0.33
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cn3)c21
InChIKey: IIYWMLDORJQIMA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 435.43, ALogP 3.64, HBA 5, HBD 2, PSA 87.22, QED 0.65
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@@](C)(O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: WGFFIKTUXPKKAT-QINQMWDZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 502.62, ALogP 3.46, HBA 7, HBD 3, PSA 125.85, QED 0.49
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)ccc1O
InChIKey: HDXNOXGBBUGQSX-YCRREMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate by Ellman colorimetric assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 378.31, ALogP 4.52, HBA 6, HBD 1, PSA 77.61, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)C/C(=C\c1cccnc1)C2=O
InChIKey: HTRQDRGRCKHRJK-CXUHLZMHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 335.4, ALogP 4.23, HBA 4, HBD 0, PSA 48.42, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: IKZJXIHAAUBRSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 372.33, ALogP 1.93, HBA 7, HBD 3, PSA 114.93, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[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(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: RDHIMBFYJQDFIZ-YZLYSIFOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as measuring the cAMP level incubated for 1 hr by by HitHunter chemiluminescence based assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 4106.61
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c(F)c1
InChIKey: RUZUBSJPMWAWOJ-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.35, ALogP 3.62, HBA 7, HBD 2, PSA 98.51, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)Oc2cnccc2NC(=O)Nc2ccccc2)cc1
InChIKey: DYXWUXJXSRAEPD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of Alexa fluor 647 labeled kinase tracer binding to human CDK8/cyclin C incubated for 1 hr by FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 354.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 377.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.55, QED 0.62
Compound (SMILES): N#CC1CCOCC1n1cc(C(N)=O)c(Nc2cc(Cl)c3c(c2)COB3O)n1
InChIKey: VRDWLDXWPGUQLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 401.62
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(N1CCOCC1)c(=O)n2C
InChIKey: PFHDPEUUMQGLHK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using p53 as substrate incubated for 30 mins in presence of by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.4, ALogP 0.19, HBA 11, HBD 1, PSA 107.4, QED 0.54
Compound (SMILES): Cc1nc(NC(=O)NC(=O)Cc2ccc(F)cc2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: HYTINAIANCXBTN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 460.47, ALogP 4.01, HBA 7, HBD 2, PSA 111.03, QED 0.45
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cccs5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: HLZBGGATSIYAMM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 575.14, ALogP 4.66, HBA 9, HBD 2, PSA 102.2, QED 0.29
Compound (SMILES): CC1(C)c2cc(OCCN3CC4(COC4)C3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: XYWFZNZTTHKFPM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 574.68, ALogP 5.6, HBA 7, HBD 0, PSA 74.03, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2cc(-c3cn(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)CC1
InChIKey: WLWYMADLURCSIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.5, ALogP 6.97, HBA 6, HBD 2, PSA 86.52, QED 0.23
Compound (SMILES): CC(c1ccc(Nc2nc3c(C(N)=O)cc(F)cc3s2)cc1)N(C)C
InChIKey: ZZNKSJOSXHEVOQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.44, ALogP 3.9, HBA 5, HBD 2, PSA 71.25, QED 0.73
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CC(COC)C2)CC1
InChIKey: UONDVVKSMJBXOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 715.63, ALogP 5.86, HBA 11, HBD 2, PSA 110.31, QED 0.23
Compound (SMILES): CC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(NC(=O)c3cccc(-c4cnn(CC(F)(F)F)c4)n3)c2)C1
InChIKey: QFKKWZVCSJUTOA-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.48, ALogP 4.77, HBA 7, HBD 2, PSA 96.17, QED 0.44
Compound (SMILES): Cc1nc(N)oc1CCCN/C(N)=N/C(=O)NCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CHVSQMVJWYLHBP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.39, ALogP 1.31, HBA 4, HBD 4, PSA 131.56, QED 0.36
Compound (SMILES): C=CC(=O)N1CC2CC(n3nc(-c4ccc(C(=O)Nc5ccccn5)cc4)c4c(N)ncnc43)CC2C1
InChIKey: YMCOZPHXLROTBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human wild type BTK using Poly(Glu4,Tyr1) and ATP as substrate measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.56, ALogP 3.32, HBA 8, HBD 2, PSA 131.92, QED 0.41
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1
InChIKey: RUZNBYBKTJDHTH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader method
Measurement: IC50 = 866.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 456.46, ALogP 5.69, HBA 4, HBD 1, PSA 62.66, QED 0.54
Compound (SMILES): C#CCOc1ccc2cc(C(c3ccc(Cl)cc3)n3cncn3)oc2c1
InChIKey: YOKLTDQQIVMQHB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 363.8, ALogP 4.33, HBA 5, HBD 0, PSA 53.08, QED 0.5
Compound (SMILES): Cn1c(=O)c(/C=C/c2ccccn2)nc2ccccc21
InChIKey: QRDWMCYHLUVDDX-MDZDMXLPSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using ULight-JAK-1 (Tyr1023) peptide as substrate incubated for 90 mins and measured after 1 hr by LANCE Ultra TR-FRET assay
Measurement: IC50 = 26650 nM (pChEMBL 4.570000171661377)
Descriptors: MW 263.3, ALogP 2.5, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): Brc1ccc(-c2nc3cc(Br)ccn3n2)cc1
InChIKey: GLSQJIRQQYNWTM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.02, ALogP 3.92, HBA 3, HBD 0, PSA 30.19, QED 0.66