lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(C)c2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C)c1
InChIKey: XUUAJMJBYJAZCX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.46, ALogP 3.94, HBA 6, HBD 0, PSA 52.29, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
InChIKey: SQFKBDBHPWVXBL-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 505.6, ALogP 2.62, HBA 9, HBD 1, PSA 127.31, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(Cn2c(SCC3CCCCC3)nc3ccncc32)cc1
InChIKey: YALJPMNXUBLUIT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to LRR domain of NLRP3 (unknown origin) by isothermal titration calorimetry (ITC) analysis
Measurement: Kd = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 409.56, ALogP 5.33, HBA 6, HBD 0, PSA 57.01, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Cn2ccc3cc(Br)cnc32)ccc1F
InChIKey: GJWYRFYNBUUNMD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 374.21, ALogP 4.11, HBA 3, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): N[C@@H]1C[C@H]2CC[C@@H](C1)N2c1cnc2c(-c3cccc(Cl)c3Cl)c[nH]c2n1
InChIKey: YVRPJTZKXRDMJL-CNDDSTCGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.3, ALogP 4.39, HBA 4, HBD 2, PSA 70.83, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)OC2CCCN1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: TYYUVWQPZWFZSF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 15.22 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.55, ALogP 3.53, HBA 6, HBD 1, PSA 96.02, QED 0.56
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCN1CCN(c2ccccc2F)CC1
InChIKey: DISSVZACUPUDAH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.59, ALogP 4.45, HBA 4, HBD 1, PSA 40.51, QED 0.54
Compound (SMILES): CN(C)C(=O)c1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)cc1.Cl
InChIKey: BLRPQJWLVHVFBD-YFUYRHFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 11.86 nM (pChEMBL 7.929999828338623)
Descriptors: MW 397.43, ALogP 2.89, HBA 5, HBD 1, PSA 63.05, QED 0.69
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(Cl)cc4)cs3)c(=O)oc12
InChIKey: VPUJASNZEIXDCM-DHRITJCHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 439.92, ALogP 5.8, HBA 7, HBD 1, PSA 76.72, QED 0.23
Compound (SMILES): Cc1cc(-c2nccn2Cc2ccc(C#N)nc2)cn(C)c1=O
InChIKey: YKYIZEOOAIXQBK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.34, ALogP 1.87, HBA 6, HBD 0, PSA 76.5, QED 0.74
Compound (SMILES): Oc1cccc(N2[C@@H]3CC[C@H]2CN(CCc2ccccc2)C3)c1
InChIKey: FLOIDCOQGLYRLQ-KDURUIRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 308.43, ALogP 3.29, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): COc1ccc(C(SCCNCc2cc(N(C)C)ccn2)(c2ccccc2)c2ccccc2)cc1
InChIKey: AOSXYPFTZZSDMS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-RHKK(Ac)-MCA as substrate incubated for 60 mins in presence of NAD by fluorogenic assay
Measurement: IC50 = 12420 nM (pChEMBL 4.909999847412109)
Descriptors: MW 483.68, ALogP 5.97, HBA 5, HBD 1, PSA 37.39, QED 0.21
Compound (SMILES): O=C(Cn1nc(C2CC2)n2c(cc3sccc32)c1=O)Nc1cccnc1
InChIKey: FNWFRFYPINLPHK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 365.42, ALogP 2.62, HBA 7, HBD 1, PSA 81.29, QED 0.6
Compound (SMILES): C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCCCCCC(=O)N3C[C@H](F)C[C@H]3C(=O)N2)CO1
InChIKey: SUVMNWJKTYGQNG-XOAXVKJTSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 using Ac-PAL-AMC as substrate incubated for 1 hr by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 126.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 503.57, ALogP 1.09, HBA 6, HBD 2, PSA 117.34, QED 0.56
Compound (SMILES): OCc1cccc(N2C=CN(c3ccccc3)N2)c1
InChIKey: CEIDBDNJCOJDGX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 253.31, ALogP 2.4, HBA 4, HBD 2, PSA 38.74, QED 0.88
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(=O)oc12
InChIKey: XIWSKCNMFSKKLS-XODNFHPESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 552.41, ALogP 6.02, HBA 9, HBD 1, PSA 106.93, QED 0.16
Compound (SMILES): COc1cc(C2CCNCC2)nc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)c1
InChIKey: WHXRPFIJIVDZBR-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in CHO cells by cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.58, ALogP 4.85, HBA 9, HBD 2, PSA 108.64, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)Cn2cc(COc3ccc4c(C)cc(=O)oc4c3C)nn2)cc1
InChIKey: FNYIZPZPZIBWQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 448.48, ALogP 2.91, HBA 8, HBD 1, PSA 108.48, QED 0.41
Compound (SMILES): CC1=CC(=O)N(N(C)c2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIKey: XTJOIEDZXBXUIG-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 319.67, ALogP 2.42, HBA 4, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): c1cc(-c2ccc3nc(N4CCCC4)ncc3c2)nc(Nc2ccc(N3CCNCC3)cc2)n1
InChIKey: OYXDPPSAURJUIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.57, ALogP 3.84, HBA 8, HBD 2, PSA 82.1, QED 0.47
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CF)CC4)nn3)CC2)cc1Cl
InChIKey: VRXPHFARFBMQJC-WGSAOQKQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 = 101.37 nM (pChEMBL 6.989999771118164)
Descriptors: MW 471.96, ALogP 4.31, HBA 6, HBD 1, PSA 91.14, QED 0.67
Compound (SMILES): CC(c1nc(-c2ccc(N(C)Cc3ccc(C(=O)O)s3)cc2)no1)c1cccc2ccccc12
InChIKey: JGDQLILCLQBPOA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.57, ALogP 6.44, HBA 6, HBD 1, PSA 79.46, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: RPGBNYQGHCHWMG-JAXLGGSGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 534.7, ALogP 2.83, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCC(=O)O)OC2
InChIKey: QPQSYXZYQUNADO-JPXJYDAFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 406.3 nM (pChEMBL 6.389999866485596)
Descriptors: MW 404.46, ALogP 1.29, HBA 6, HBD 3, PSA 113.29, QED 0.48
Compound (SMILES): O=C(C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12)N1CCC2(CC1)COC2
InChIKey: OEAXIWDPPOSPAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 555.46, ALogP 3.8, HBA 5, HBD 1, PSA 85.95, QED 0.53
Compound (SMILES): O=C(NCc1cccc(F)c1F)c1nc2ccc(O)cc2s1
InChIKey: DVFBSDQWEWMPHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.32, ALogP 3.21, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): Cc1cc(CN2CCCCC2)ccc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: CDZHONALNGXILP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.53, ALogP 4.38, HBA 5, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(O)CCC(F)(F)CC2)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: FNHNKGYTOCSOKL-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.45, ALogP 2.77, HBA 7, HBD 2, PSA 92.09, QED 0.68
Compound (SMILES): NC(=O)c1c[nH]c2c(NCc3ccc(B(O)O)cc3)ncnc12
InChIKey: YGAFGVQPPVPJRT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) using TMP-pNP as substrate preincubated for 10 mins followed by substrate addition and measured immediately under pH 8.8 by absorbance based multimode plate reader analysis
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 311.11
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: QNDNAIQKCQBZRG-MYEXFQPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 2092 nM (pChEMBL 5.679999828338623)
Descriptors: MW 746.87, ALogP -0.88, HBA 9, HBD 7, PSA 246.36, QED 0.18
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)cc2-c2cccc(O)c2)c1
InChIKey: ZRDBIQPVFKOXIG-SNAWJCMRSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 320.34, ALogP 4.35, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(COc2ccccc2C(N)=O)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: CLVFEJZELCYMSI-HBIDYGJWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 683.63
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(N[C@H](CC)CO)nc3c(C(C)C)cnn23)cc1
InChIKey: GYHRPYWPGXCVOY-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 29.66 nM (pChEMBL 7.53000020980835)
Descriptors: MW 425.54, ALogP 3.39, HBA 8, HBD 4, PSA 116.47, QED 0.39
Compound (SMILES): COc1ccc(-c2noc(C(C)c3cccc4ccccc34)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: QDESUPULBZNPIS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 485.57, ALogP 6.42, HBA 7, HBD 2, PSA 97.48, QED 0.26
Compound (SMILES): COc1ccc(OC)c(CN(C#N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1
InChIKey: QLAJLUQOOKGTAG-VWLOTQADSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 502.57, ALogP 3.9, HBA 7, HBD 1, PSA 104.13, QED 0.24
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CC1CCCCC1
InChIKey: GAGXMVCPBMRYBK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 336.48, ALogP 5.09, HBA 4, HBD 1, PSA 56.73, QED 0.71
Compound (SMILES): Cc1cc(CNC[C@H]2CCC(=O)N2)ccc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: PZQHTJPFTVSYKN-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 445.52, ALogP 2.76, HBA 6, HBD 3, PSA 97.28, QED 0.54
Compound (SMILES): CCC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIKey: YPHPDKIAUCMEAF-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 319.67, ALogP 2.79, HBA 4, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1cccc(Cl)c1F
InChIKey: LUEKVAPVPUFLEP-QHCPKHFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 494.95, ALogP 4.67, HBA 5, HBD 1, PSA 85.67, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)CC1
InChIKey: ATYRGNWMEDRTBN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 4375 nM (pChEMBL 5.360000133514404)
Descriptors: MW 507.6, ALogP 5.14, HBA 8, HBD 0, PSA 90.96, QED 0.31
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: AUCKSFQTSWLDTP-LHZVGHAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)cc1OC
InChIKey: MRXIFQXDLDUKDO-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.56, ALogP 4.27, HBA 8, HBD 1, PSA 95.71, QED 0.32
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(=O)NCCO)cc1
InChIKey: ZSDZZSFFECOART-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 417.51, ALogP 3.28, HBA 6, HBD 3, PSA 106.06, QED 0.41
Compound (SMILES): N#Cc1ccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIKey: XJPCPBSIHSSCFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.5, ALogP 4.51, HBA 4, HBD 3, PSA 83.53, QED 0.46
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2C1=Cc1ncc[nH]1
InChIKey: NHZCSGQVSMNLCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.34, ALogP 4.17, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCN1CCC(Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RBAMSGNONDBVQQ-SAMKEAQCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1016.3
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NN=C3C(=O)NNC3=O)cc2)no1
InChIKey: MOQBISFWOIEQNW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 using biotinylated poly-GluTyr (4:1) as susbtrate measured for 1 hr by ELISA method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.34, ALogP -0.29, HBA 8, HBD 4, PSA 154.79, QED 0.53
Compound (SMILES): O=C([C@H]1CC[C@H](c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1)N1CCOCC1
InChIKey: AVMCMSPTEBIBOR-QAQDUYKDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 472.97, ALogP 2.9, HBA 7, HBD 0, PSA 78.71, QED 0.67
Compound (SMILES): O=C(OC1CCNCC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: MFYQCUFZRATSFI-AZNLDMJXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 423.56, ALogP 2.77, HBA 5, HBD 3, PSA 77.59, QED 0.65
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(-n4cnnc4)c3)nc12
InChIKey: ZWDZBVVAOMPNNO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 357.38, ALogP 2.5, HBA 9, HBD 2, PSA 108.75, QED 0.56
Compound (SMILES): CC(C)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: XVOWRRBKCQJNRU-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 470.58, ALogP 3.74, HBA 7, HBD 2, PSA 89.64, QED 0.38
Compound (SMILES): CCCc1ccc(CN(C)c2cc(O)cc(=O)[nH]2)cc1
InChIKey: SNLIZCQFPCTYRN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 272.35, ALogP 2.67, HBA 3, HBD 2, PSA 56.33, QED 0.88
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4(CC(COCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)C4)C3)cc21
InChIKey: HCVXNMIJZUSXAU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 1040.5 nM (pChEMBL 5.980000019073486)
Descriptors: MW 581.59, ALogP 6.74, HBA 7, HBD 1, PSA 89.96, QED 0.23
Compound (SMILES): Cc1cc(SCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)nn1C
InChIKey: JDSVZKRYAUSULT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal GST-tagged human Mcl-1expressed in Escherichia coli by TR-FRET analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 579.73, ALogP 7.07, HBA 7, HBD 2, PSA 97.96, QED 0.13
Compound (SMILES): CC(C)COc1cc(Cl)cc(-c2cc(-c3c[nH]c(=O)[nH]c3=O)cn(-c3cccnc3)c2=O)c1
InChIKey: NRBCGKVOCKXJBE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 464.91, ALogP 3.63, HBA 6, HBD 2, PSA 109.84, QED 0.45
Compound (SMILES): O=C(c1ccnc2ccc(Br)cc12)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: NKPATLNUVUHCQT-NSHDSACASA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.28, ALogP 3.04, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccccc1OC
InChIKey: LRWSDRDVQLGOLD-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 303.75, ALogP 2.58, HBA 6, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ccc(C#N)cc4)c3c2)c1
InChIKey: KNQQZWNXDLYSNR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 419.49, ALogP 4.88, HBA 4, HBD 2, PSA 94.46, QED 0.46
Compound (SMILES): CCN1CCC[C@@H](c2cc(OC)c(C(F)(F)F)cc2OC)C1
InChIKey: KIABCYLGIZSWTL-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 317.35, ALogP 3.92, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccc(Cl)cc1F
InChIKey: AZEXKBDENWMPFV-ULIFNZDWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 29.88 nM (pChEMBL 7.53000020980835)
Descriptors: MW 507.95, ALogP 6.77, HBA 8, HBD 0, PSA 91.08, QED 0.27
Compound (SMILES): CC(C)(C(=O)O)c1ccc(CCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: SAFJSZWOFMCOHG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 = 33.91 nM (pChEMBL 7.46999979019165)
Descriptors: MW 501.07, ALogP 6.34, HBA 3, HBD 1, PSA 53.43, QED 0.44
Compound (SMILES): CC(=O)O[C@@H]1Oc2c(C(C)C)cc3ccc4c(C)c(C)ccc4c3c2O[C@@H]1c1ccccc1
InChIKey: XMHMVSQQAMERJL-GGXMVOPNSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AhR receptor (unknown origin) expressed in mouse CBG2.8D cells assessed as inhibition of TCDD-induced receptor activation pretreated for 3 hrs followed by TCDD challenge and measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.54, ALogP 7.13, HBA 4, HBD 0, PSA 44.76, QED 0.25
Compound (SMILES): O=C(NO)c1sccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: VBHAKJWIPATPSB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 446.92, ALogP 3.63, HBA 9, HBD 4, PSA 111.64, QED 0.34
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)N1CCCCC1)OC2
InChIKey: KWZQTAVNABJWJO-TWFHBBFESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 147.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 485.62, ALogP 2.61, HBA 6, HBD 2, PSA 96.3, QED 0.47
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cn(C)c4ccccc34)nn2)nc(N)n1
InChIKey: RUFVZUMLAOGDSO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.48, ALogP 3.7, HBA 8, HBD 1, PSA 111.23, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: IDNMXWIZDRKKBP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.43, ALogP 4.16, HBA 3, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): Cc1cccc([C@H]2CC[C@@H](N3CCN(Cc4cccnc4)CC3)CC2)c1
InChIKey: DLOFHWXOTHOOJH-DKXQDJALSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 349.52, ALogP 4.23, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)O)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: VAYGGSMQYHJHMH-NWWLCHBLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki > 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 637.69, ALogP 3.58, HBA 8, HBD 7, PSA 181.21, QED 0.09
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(-c4ccccn4)c3)nc12
InChIKey: HBASMWTVGQETJY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.42, ALogP 3.98, HBA 7, HBD 2, PSA 90.93, QED 0.55
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(OC(F)F)c(OC(F)F)c2)N(C(=O)OCC2CCCCC2)C(=O)N1
InChIKey: JLPPDMMCXRJTBJ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 600.61, ALogP 7.07, HBA 7, HBD 1, PSA 103.4, QED 0.23
Compound (SMILES): O=C(O)CCCOc1ccc(F)cc1-c1cc(-c2ccccc2C(F)(F)F)n(-c2ccccc2)n1
InChIKey: KMPWGNPLXRZECP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to FABP3 (unknown origin) assessed as inhibition constant
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 484.45, ALogP 6.61, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1cccc(-n2cc(CN3CCC(O)CC3)nn2)c1
InChIKey: IECAVYICMBEKBJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 543.68, ALogP 3.26, HBA 10, HBD 2, PSA 126.88, QED 0.25
Compound (SMILES): C[C@@H](c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: DRNLTPZVKYHLED-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 508.59, ALogP 4.05, HBA 10, HBD 2, PSA 137.63, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(CC1(F)CCOCC1)CC2
InChIKey: UGYYFJYCTVTEJE-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 457.47, ALogP 3.85, HBA 4, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): CCN1C(=O)N(c2cccc(C3CC3)c2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: KMTPJVJNOOGIFW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.55, ALogP 3.61, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): Cc1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2[C@H]1CC[C@H](O)CC1
InChIKey: OUOQXEFHIIUYNW-JOCQHMNTSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 472.23, ALogP 3.76, HBA 5, HBD 2, PSA 53.32, QED 0.7
Compound (SMILES): CN1CCC(NC(=O)[C@H]2CC[C@H](NC(=O)c3cnc4nc3Nc3ccc(F)c(c3)OC/C=C\CN4)CC2)CC1
InChIKey: SSJIQTZEUSHBBQ-GAQYGLQYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.64, ALogP 3.22, HBA 8, HBD 4, PSA 120.51, QED 0.44
Compound (SMILES): C1=C(c2cnc3ccc(-c4ccncc4)nn23)CCOC1
InChIKey: AYBJITYTHJUASF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 278.32, ALogP 2.6, HBA 5, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)c1cn(CC(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c2cc(C(F)(F)F)ccc2c1=O
InChIKey: RKCPXNRJINFGOQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 612.65, ALogP 5.44, HBA 6, HBD 1, PSA 100.95, QED 0.42
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCc1ccccc1
InChIKey: GPULODTUUJOEED-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 344.46, ALogP 4.75, HBA 4, HBD 1, PSA 56.73, QED 0.55
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIKey: IYYHFGVLULHTSQ-XMMPIXPASA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 555.1, ALogP 5.4, HBA 4, HBD 3, PSA 107.61, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)OC[C@H]2COc3c(cc(Cl)c4nc(-c5cc(C)cc6nc(OC)cnc56)sc34)O2)cn1
InChIKey: GZRBIJYGDCLWCQ-OAHLLOKOSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 580.02, ALogP 5.67, HBA 11, HBD 1, PSA 126.81, QED 0.27
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccs2)c2nccc(Cl)c12
InChIKey: YHJCLBBDXFZYMF-VIFPVBQESA-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 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.89, ALogP 3.74, HBA 9, HBD 3, PSA 131.46, QED 0.47
Compound (SMILES): COc1cc2c(c(OC)c1)CN(C(=O)c1ccccc1)C(C1CCCCC1)C2
InChIKey: SKRXCOUUSRYZMK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.5, ALogP 4.85, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)N[C@@H](C)c3ccc(F)cc3)cn(CC(=O)NCCc3ccc(Cl)cc3)c2c1
InChIKey: FVDGTTBKXXEUQE-IBGZPJMESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520, ALogP 4.95, HBA 4, HBD 2, PSA 80.2, QED 0.35
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCNCC2)c(C)c1
InChIKey: CXUHLHLZKHTXMQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 367.45, ALogP 2.72, HBA 7, HBD 2, PSA 73.11, QED 0.74
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(OC(F)(F)F)c1)nn2Cc1ccccc1
InChIKey: OAFPGZANEGIFNH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 149.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 560.54, ALogP 4.45, HBA 7, HBD 2, PSA 119.13, QED 0.32
Compound (SMILES): O=P1(O)Oc2ccc3cc(-c4ccccc4)ccc3c2-c2c(ccc3cc(-c4ccccc4)ccc23)O1
InChIKey: SHIGJAHNYPYEAS-UHFFFAOYSA-N
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 inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 500.49, ALogP 8.87, HBA 3, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(-c4cnn(C)c4)c(C=O)nc23)ncc1C#N
InChIKey: IIGRNMUZDKDUAK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 458.48, ALogP 2.36, HBA 10, HBD 2, PSA 139.75, QED 0.3
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JUGKSKWFEOXOCY-DCXXXQMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 361.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 561.64, ALogP 0.51, HBA 7, HBD 5, PSA 188, QED 0.29
Compound (SMILES): Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)nn2)c1Cl
InChIKey: HZCJDRDHKWNUGN-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of C-terminal 6His-tagged full length SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.98, ALogP 3.5, HBA 8, HBD 2, PSA 106.84, QED 0.64
Compound (SMILES): NCCOC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N21
InChIKey: SHIDJKVVUTYYRQ-RNJXMRFFSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 280.44, ALogP 0.23, HBA 7, HBD 2, PSA 55.56, QED 0.57
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(OC(F)F)c(OCC3CC3)c2)N(C(=O)OCC2CCCCC2)C(=O)N1
InChIKey: DDEJAZMHKPFJJC-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 604.69, ALogP 7.26, HBA 7, HBD 1, PSA 103.4, QED 0.27
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC[C@H]3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XAAZYOXXBPRYRS-RWYGWLOXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 812.95, ALogP 9.11, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)cc(OCc2cccc(C#N)c2)c1CNC(CO)(CO)CO
InChIKey: YYCTXKOYPCCWLF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 133.17 nM (pChEMBL 6.880000114440918)
Descriptors: MW 566.65, ALogP 4.45, HBA 8, HBD 4, PSA 132.04, QED 0.15
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1cc(Nc2ccc(F)cc2)ncn1)c1nccs1
InChIKey: WCCFODJMLUYBLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 58.44 nM (pChEMBL 7.230000019073486)
Descriptors: MW 461.53, ALogP 3.81, HBA 9, HBD 2, PSA 91.99, QED 0.45
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1cccn1Cc1ccc(F)cc1
InChIKey: WPWZIKIJMIGGNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 5.08, HBA 2, HBD 1, PSA 34.03, QED 0.55