lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1csc(NS(=O)(=O)C(F)(F)F)n1)Nc1cccc(Cl)c1
InChIKey: OYIPOUBMDZAYLZ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 399.8, ALogP 3.24, HBA 5, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(F)cc2)cc1
InChIKey: XVCROCRRDDBBKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 411.46, ALogP 3.53, HBA 5, HBD 2, PSA 95.99, QED 0.69
Compound (SMILES): Nc1cncc(-c2ccc(N)nc2)c1
InChIKey: DARKJDOJOUZFCT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 186.22, ALogP 1.31, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: XCAXLCSQKKQKHA-PMACEKPBSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 539.57, ALogP 3.38, HBA 9, HBD 3, PSA 150.28, QED 0.32
Compound (SMILES): CC1(N)CCN(c2nc3ncc(Sc4cccnc4C(F)(F)F)nc3s2)CC1
InChIKey: DYFHMJVRODSIBA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 426.49, ALogP 3.97, HBA 8, HBD 1, PSA 80.82, QED 0.68
Compound (SMILES): CC(C)CCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: DXCHVPSSPIYYPW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.46, ALogP 4.19, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): CC(=O)Nc1nc(Cl)c2c(ncn2C2O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1
InChIKey: FRLROJLCFUSGMC-OFEZXSGGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki = 37870 nM (pChEMBL 4.420000076293945)
Descriptors: MW 513.85, ALogP 0.22, HBA 13, HBD 2, PSA 198.13, QED 0.3
Compound (SMILES): COc1cccc([C@]2(O)CCN(C(=O)Cc3cc(F)c(F)cc3F)C[C@H]2CN(C)C)c1
InChIKey: AYIFYIHXAMCCQF-UZUQRXQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 164.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 436.47, ALogP 2.95, HBA 4, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(CNC(=O)c2ccc(CNC(=O)c3ccc(CNC(=O)c4ccc(CNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)cc4)cc3)cc2)cc1)C(=O)O)C(=O)O
InChIKey: PQMSQIKHJMSYNJ-CRKOEVGVSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1238.32
Compound (SMILES): COc1cccc(-c2cccc(-c3nc4c(s3)CNCC4)c2C)c1
InChIKey: DTZZMEQCNKNJBF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 336.46, ALogP 4.44, HBA 4, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccc(F)cc3)CC2c2ccccc2)cc1
InChIKey: ZZKBTLUZRLLDBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 423.47, ALogP 3.46, HBA 4, HBD 1, PSA 92.83, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: QXQPNZSCLVYUDD-PTXZYOPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1164.41
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3[nH]c2=O)o1
InChIKey: NDOWMQQXZGVXEW-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 464.57, ALogP 3.83, HBA 6, HBD 2, PSA 108.3, QED 0.42
Compound (SMILES): Cc1nc2ccc(N3CCNCC3)nn2c1-c1ccncc1
InChIKey: FFCMHTWFBNPGEI-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.36, ALogP 1.51, HBA 6, HBD 1, PSA 58.35, QED 0.78
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1
InChIKey: LTGWWJNPCNOBKY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.44, ALogP 2.89, HBA 6, HBD 2, PSA 90.13, QED 0.57
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)CCO)cc1O
InChIKey: ODPBDBGVZVJLFJ-SFQUDFHCSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 389.52, ALogP 2.55, HBA 5, HBD 2, PSA 67.25, QED 0.6
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)C)c1F
InChIKey: GZADVEJDLSXEGP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 636.77, ALogP 4.59, HBA 10, HBD 1, PSA 125.04, QED 0.17
Compound (SMILES): NC(=O)c1ccc(NC2(c3ccccc3)CC2)nc1
InChIKey: NGEALBNRNBBBMR-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 253.31, ALogP 2.28, HBA 3, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(C)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIKey: QEWNDBARGCMPNH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.58, ALogP 3.98, HBA 8, HBD 1, PSA 87.14, QED 0.48
Compound (SMILES): C=CCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: VSYYZPACPYZMFH-KYNGSXCRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma 1 receptor (unknown origin)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc(-n3c(-c4ccccc4)nc4cc(Cl)ccc4c3=O)o2)cc1
InChIKey: PPSXFGYQDQCTFS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR measured by ELISA analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 430.85, ALogP 4.76, HBA 7, HBD 0, PSA 83.04, QED 0.41
Compound (SMILES): C=CC1(C=C)Oc2c(NC(=O)Nc3ccc(C)cc3)cc(-c3ccccc3-c3nn[nH]n3)cc2[C@@H]1c1ccccc1
InChIKey: ZHVHMEOMIDRYBQ-LJAQVGFWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 540.63, ALogP 7.12, HBA 5, HBD 3, PSA 104.82, QED 0.19
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2C[C@@H](OC(C)=O)C(OC(C)=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: YMUFSMNOLZZKKY-HUHYNIAQSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 530.53, ALogP 2.44, HBA 11, HBD 0, PSA 144.64, QED 0.41
Compound (SMILES): N#C[C@@H]1C[C@H]2[C@H](CC2(F)F)N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: BHPATRIWBRAYHP-GBFWRCQXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 365.42, ALogP 1.79, HBA 4, HBD 2, PSA 90.35, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)C23CC(CN4CCN(C)CC4)(C2)C3)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ABGKHMXASJJJCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.62, ALogP 3.95, HBA 7, HBD 2, PSA 86.28, QED 0.53
Compound (SMILES): COC(=O)c1cc(NC(=O)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cs1
InChIKey: KQJMHYQQHZARMG-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 428.7, ALogP 4.5, HBA 6, HBD 1, PSA 89.54, QED 0.57
Compound (SMILES): O=C(c1sc(-c2ccccc2O)nc1O)N1CCCCO1
InChIKey: BAJJMCUHUGXFST-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 306.34, ALogP 2.39, HBA 6, HBD 2, PSA 82.89, QED 0.89
Compound (SMILES): O=C(c1cccc(CN2CCCN(Cc3cccc(C(=O)C(F)(F)P(=O)([O-])O)c3)CCN(Cc3cccc(C(=O)C(F)(F)P(=O)([O-])O)c3)CCCN(Cc3cccc(C(=O)C(F)(F)P(=O)([O-])O)c3)CC2)c1)C(F)(F)P(=O)([O-])O.[Na+].[Na+].[Na+].[Na+]
InChIKey: OWLFJZCQFJOHDB-UHFFFAOYSA-J
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) using pNPP as substrate incubated for 5 mins by absorbance based analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1192.81
Compound (SMILES): CN(C)CC(=O)Nc1cc(Nc2ncc(F)c(Nc3c(F)cccc3F)n2)ccc1F
InChIKey: VMZGYYCCAWUCHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) incubated for 15 mins using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 434.4, ALogP 4.02, HBA 6, HBD 3, PSA 82.18, QED 0.49
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@@H](CC(C)C)C2)c1
InChIKey: IQGGLJZCPWVYHD-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 505.61, ALogP 5.99, HBA 5, HBD 1, PSA 56.67, QED 0.43
Compound (SMILES): [N-]=[N+]=N[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
InChIKey: HTWSTKVLFZRAPM-QYYRPYCUSA-N
Target: Autoinducer 1 sensor kinase/phosphatase LuxN (SINGLE PROTEIN), Vibrio harveyi
UniProt: P0C5S6
Assay: Antagonist activity against Vibrio harveyi BB120 LuxN assessed as inhibition of AI-2 regulated bioluminescence and measured after 6 hrs by bioluminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 292.26, ALogP -0.66, HBA 9, HBD 3, PSA 168.07, QED 0.38
Compound (SMILES): O=C(O)Cn1ccc(-c2nc3ccccc3s2)c1
InChIKey: ATKFLTNUWIUJFF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR in Fischer-344 rat lens using D,L-glyceraldehyde as substrate in presence of NADPH measured after 3 mins by spectrophotometric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 258.3, ALogP 2.85, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): Cc1cnccc1-c1nc(-c2ccccc2)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CCC2
InChIKey: MLYLQZUIGFTTCQ-GSDGAUQMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgamma (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 434.54, ALogP 5.39, HBA 5, HBD 0, PSA 79.53, QED 0.54
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(NCc3cc(F)cc(F)c3)ncn2)c1
InChIKey: AXLWMYNDLZZYSJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 404.8, ALogP 4.34, HBA 5, HBD 2, PSA 76.14, QED 0.57
Compound (SMILES): CCc1ccc(OC(F)(F)F)cc1CC(=O)N1CCc2cc(-c3cn(CC)c4ncnc(N)c34)ccc21
InChIKey: XLAOUOGXJZRUQP-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR (unknown origin)
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 509.53, ALogP 5.29, HBA 6, HBD 1, PSA 86.27, QED 0.38
Compound (SMILES): Cc1nc2c(N3CCOCC3)ccnn2c1-c1ccc(C2(O)CCOCC2)nc1
InChIKey: WIDNBGDKAFYUFV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A2 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.46, ALogP 1.93, HBA 8, HBD 1, PSA 85.01, QED 0.73
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cccc(F)c1
InChIKey: LPMMIAJHOKDMJA-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 279.29, ALogP 1.16, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): Cc1c(C(=O)NC(CC2CC2)C(=O)Nc2ccccc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: KBCNJJBRGWBQEU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 407.51, ALogP 4.02, HBA 3, HBD 3, PSA 91.06, QED 0.68
Compound (SMILES): Cc1ncn2c1c(=O)n(Cc1cccnc1)c1ccccc12
InChIKey: ONFTYQQDJPXOLJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)C[C@@H]2C)c1
InChIKey: HUAKZZAZJGNQFD-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 463.53, ALogP 4.96, HBA 5, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): O=C(CCc1cccs1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: ZQZACIKLLIUJCK-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.41, ALogP 2.13, HBA 5, HBD 1, PSA 56.67, QED 0.94
Compound (SMILES): CSc1ccc(-c2cn3c(c2-c2ccc(C)cc2)CCC3)cc1
InChIKey: QBGMBIPNSQPLQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.47, ALogP 5.8, HBA 2, HBD 0, PSA 4.93, QED 0.55
Compound (SMILES): CN1c2ccc(OC(=O)Nc3cccnc3)cc2[C@]2(C)CCO[C@H]12
InChIKey: MMBVAEXRQVWGSC-WMZOPIPTSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of nSMase2 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.37, ALogP 3.15, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): O=C(Oc1ccc(O)c(O)c1)c1cc(=O)c2c(O)cccc2o1
InChIKey: CQWUIBZRNKFXRS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.25, ALogP 2.13, HBA 7, HBD 3, PSA 117.2, QED 0.38
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccs2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1OC
InChIKey: BCCOUKNUZJZEKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 604.65, ALogP 4.95, HBA 10, HBD 2, PSA 151.84, QED 0.22
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2ccc(N)cc2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: JFNFNBAEQNWITA-UHAWNKIKSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.47, ALogP -3.42, HBA 12, HBD 7, PSA 215.51, QED 0.16
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3CCCC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: CFFYRHIZKRFATP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.72, ALogP 4.12, HBA 7, HBD 4, PSA 123.66, QED 0.38
Compound (SMILES): CC[C@H]1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(Cc2ccc(Cl)nc2N)CC1
InChIKey: MISHZHIBLCLLIB-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.03, ALogP 2.08, HBA 8, HBD 2, PSA 117.5, QED 0.61
Compound (SMILES): CSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3cccc(O)c3)n2)o1
InChIKey: LITMQDLUIVKXHL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP (unknown origin)
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 374.43, ALogP 4.86, HBA 6, HBD 2, PSA 87.83, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCCC[C@H](CS[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: KQBIDILBFBEKDT-DRFCRJSISA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 2372.24
Compound (SMILES): O=C(O)CN1Cc2ccccc2C[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIKey: WISWGINCJUEDBR-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to angiotensin-converting enzyme (unknown origin) assessed as inhibition constant
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 396.44, ALogP 1.7, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc(-c5ccn[nH]5)cc43)ncn1)C2
InChIKey: VGHHZMPDXMQZDE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.47, ALogP 2.95, HBA 7, HBD 2, PSA 95.75, QED 0.55
Compound (SMILES): O=C(c1cccnc1Oc1cccc(C(F)(F)F)c1)N1CCCc2ccccc21
InChIKey: ARQDIVACZSGTEC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5
Measurement: EC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.38, ALogP 5.49, HBA 3, HBD 0, PSA 42.43, QED 0.59
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21
InChIKey: DFEFXHCMMQBARM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 432.5, ALogP 4.83, HBA 4, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): CCCCCCC(NC(=O)c1cc2ccc(O)c(O)c2oc1=O)C(=O)Nc1cc2ccc(O)c(O)c2oc1=O
InChIKey: SIWYFKUDCJGXDS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) at 4:1 ratio as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 538.51, ALogP 3.43, HBA 10, HBD 6, PSA 199.54, QED 0.1
Compound (SMILES): COc1cccc(Cc2c(-c3ccccc3)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: OYJTYRBFYHVJQJ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based FLIPR-fluorometeric assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.41, ALogP 5.22, HBA 5, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H](c1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LVJHBULIPHDPOH-QDRUZAQNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1099.01 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.51, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): CCc1cc(OC)c(OC)c(OC)c1
InChIKey: AZARHELIPHKHED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 196.25, ALogP 2.27, HBA 3, HBD 0, PSA 27.69, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZFGWUINLTPUIHH-AIUXFYIVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activation of human 3X-HA N-tagged OTR expressed in CHO-K1 cells incubated for 10 mins by cell Western assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1397.46
Compound (SMILES): COc1cc(/C=C2\CN(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=NO)c(Br)c(OC)c1OC
InChIKey: CXLKCIVALWKUQP-GONBZBRSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant 6His-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) autophosphorylation expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP and MgCl2 addition measured after 60 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 642.34, ALogP 5.51, HBA 9, HBD 1, PSA 91.21, QED 0.3
Compound (SMILES): CONC(=O)c1ccc2cccc(O)c2n1
InChIKey: RBYUIAQCECXDHN-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 218.21, ALogP 1.23, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): CNc1ccc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc1C(C)(C)C
InChIKey: DGNSIKFPHNMBML-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 423.52, ALogP 4.18, HBA 7, HBD 2, PSA 90.3, QED 0.62
Compound (SMILES): Cc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIKey: GATKHKSVRDWAJC-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta secretion preincubated for 20 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 367.38, ALogP 3.08, HBA 6, HBD 2, PSA 74.17, QED 0.87
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4cc(F)cc(F)c4)cc23)c1)N1CCOCC1
InChIKey: RRRHSFWUDJKQMP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 449.46, ALogP 4.04, HBA 5, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-c3ncn(C4CC4)n3)cc2)c1OC
InChIKey: UKJLHSUFJRYTMJ-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 567.61, ALogP 3.78, HBA 10, HBD 4, PSA 165.05, QED 0.22
Compound (SMILES): COc1cc(N(C)CCCO)ccc1/C=C1\C(=O)N(C2CCCCC2)C(=S)N1C
InChIKey: GRLNZLVVZHDDSY-XMHGGMMESA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 417.58, ALogP 3.25, HBA 5, HBD 1, PSA 56.25, QED 0.54
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)c(Cl)c3[C@]1(C)CCN2Cc1ccccc1
InChIKey: JSDXTXZRFYDVPE-DAESXHAQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 341.88, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1cccc(CCNc2nc(N)nc(COc3cc(C)cc(N4CCCC4=O)c3)n2)c1
InChIKey: KCYPYZLKVGSTSY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 432.53, ALogP 3.43, HBA 7, HBD 2, PSA 106.26, QED 0.56
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCN(C)C)Cc1ccc(CC(=O)OC)cc1
InChIKey: XHNJWZRQHYJISF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 530.72, ALogP 4.68, HBA 8, HBD 1, PSA 89.51, QED 0.24
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCN(C)CC1
InChIKey: BJHUVAVJIWESCC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 599.78, ALogP 3.89, HBA 9, HBD 1, PSA 109.82, QED 0.23
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4cccc(Br)c4)cc23)c1)N1CCOCC1
InChIKey: QRLGVNFDCKMAJG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.38, ALogP 4.53, HBA 5, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): CC(C)CC(NC(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
InChIKey: NTCCRGGIJNDEAB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 at 50 uM using (7Mca-Y-V-A- D -A-P- K(Knp) as a flurogenic substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 428.32, ALogP 3.32, HBA 5, HBD 3, PSA 104.45, QED 0.54
Compound (SMILES): CCc1cccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: NNBQBCOFWYNOFV-LZZYYUTMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged KRAS G12D mutant (unknown origin) using biotinylated KRPep-2d as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 601.7, ALogP 5.97, HBA 8, HBD 1, PSA 83.84, QED 0.29
Compound (SMILES): CSc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1
InChIKey: TYVIBSODHJMENW-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.58, ALogP 4.69, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): c1cc(-c2c3c(nc(C4CCCCC4)c2-c2nnn[nH]2)CCCCC3)ccn1
InChIKey: FMTDJMYDWZGVPK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.49, ALogP 4.64, HBA 5, HBD 1, PSA 80.24, QED 0.68
Compound (SMILES): O=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: IURBQMKHTYQXRH-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 399.44, ALogP 4.11, HBA 3, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): Nc1ccc(F)cc1C1=NNC(Nc2ccc(F)cc2)NC1=O
InChIKey: IWCOUWDZZGKCRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 317.3, ALogP 1.37, HBA 5, HBD 4, PSA 91.54, QED 0.64
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IQJMSKIXMHHZGM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 592.68, ALogP 4.98, HBA 10, HBD 1, PSA 141.27, QED 0.12
Compound (SMILES): COc1cc(F)cc(-c2cccc(NC(=O)c3nc4c(s3)CNCC4)c2C#N)c1
InChIKey: YTEFRTOMWFCFGW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 408.46, ALogP 3.73, HBA 6, HBD 2, PSA 87.04, QED 0.69
Compound (SMILES): Cn1cc2c(cc1=O)C(C)(C)C(=O)N2
InChIKey: BZSARXBXZVYWAD-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to N-terminal GST-ATAD2 bromodomain (981 to 1108 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Isothermal titration calorimetry
Measurement: Kd = 2400000 nM (pChEMBL 2.619999885559082)
Descriptors: MW 192.22, ALogP 0.61, HBA 3, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)[C@@H](N)Cc2c[nH]cn2)cc1
InChIKey: SRVJOUQUIPLGGM-HNNXBMFYSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 300.41, ALogP 1.89, HBA 3, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): c1cn(-c2ccc(Nc3nc(-c4nccs4)cs3)cc2)cn1
InChIKey: XWXSDNPGIFGIES-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 325.42, ALogP 4.2, HBA 7, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): CC(C)Oc1cc(C(=O)NS(=O)(=O)N2CCCC2)cc2sc(O[C@@H]3CO[C@H]4[C@H]3OC[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc12
InChIKey: UYLMAWJVHMSSFC-JPHIWRERSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 779.72, ALogP 6.12, HBA 12, HBD 1, PSA 151.55, QED 0.18
Compound (SMILES): NS(=O)(=O)c1nccc(-c2ccc(CO)cc2)c1-c1nn[nH]n1
InChIKey: ZLLPEJMJTQBWDI-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 332.35, ALogP 0.07, HBA 7, HBD 3, PSA 147.74, QED 0.61
Compound (SMILES): Cc1csc(OC[C@@H]2CN(Cc3ccc4c(cnn4C)c3)CCO2)n1
InChIKey: TZQHMBLLYPEOFM-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 358.47, ALogP 2.62, HBA 7, HBD 0, PSA 52.41, QED 0.7
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)CCc3cccc(Cl)c3)nc2C2(CCCCC2)C1(C)C
InChIKey: PRNNNUJEBJXVGU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.98, ALogP 5.05, HBA 4, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): CCCCCn1c(-c2ccc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)cc2)nc2ccc(C)cc21
InChIKey: GBDJRIWHDOPRIC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inverse agonist activity at human GAL4-fused FXR LBD transfected in 293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.67, ALogP 6.18, HBA 5, HBD 1, PSA 81.06, QED 0.26
Compound (SMILES): C=CC(=O)N1CCC(N2NC(c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)C1
InChIKey: WFCGAUUHSJDNBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using biotin as a substrate preincubated for 5 mins followed by substrate addition incubated for 30 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 398.47, ALogP 0.22, HBA 9, HBD 3, PSA 125.43, QED 0.62
Compound (SMILES): Cc1cc(C(F)(F)F)nc(Nc2ccccc2-c2nnn[nH]2)n1
InChIKey: XXKGCSWBGJTTJM-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 321.27, ALogP 2.73, HBA 6, HBD 2, PSA 92.27, QED 0.77
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC2CCN(C)CC2)cc1OC
InChIKey: QAEPBXISIAKTPX-QFIPXVFZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.66, ALogP 2.97, HBA 9, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): COC[C@@H](NC(=O)C1(C)CCCCC1)C(=O)Nc1sc(Cc2ccc(C#N)cc2)nc1C
InChIKey: GROYRHZYVBCPBW-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 454.6, ALogP 3.95, HBA 6, HBD 2, PSA 104.11, QED 0.63
Compound (SMILES): c1ccc(CCN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: WSQDGWOFRGACTF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.46, ALogP 3.48, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): O=C(Cc1csc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2ccccn2)cc1
InChIKey: XZVWETQVKOPACV-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 414.51, ALogP 3.29, HBA 6, HBD 2, PSA 101.05, QED 0.62
Compound (SMILES): Cc1csc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12
InChIKey: ZJHLKLRWORVGKO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 300.38, ALogP 3.19, HBA 4, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=C(O)C1CCN(Cc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1
InChIKey: WOTMDGAHLDBFTB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.66, ALogP 4.41, HBA 8, HBD 2, PSA 125.9, QED 0.36
Compound (SMILES): CC(C)(O)C1CC2(CC(NC(=O)c3cnc4nc(C5CC5)ccc4c3)C2)C1
InChIKey: WLMQWGKJPSXGSJ-LGBUFWOESA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 365.48, ALogP 3.57, HBA 4, HBD 2, PSA 75.11, QED 0.87
Compound (SMILES): c1cncc(C[C@@H]2[C@@H](Oc3ccc(-c4ccc5[nH]ccc5c4)nn3)C3CCN2CC3)c1
InChIKey: ALGQHHHCUISTSF-NOZRDPDXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 411.51, ALogP 4.1, HBA 5, HBD 1, PSA 66.93, QED 0.54
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCOCCOCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: VPBVKGCIGABPLK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) using FITC-Ahx-GQVGRQLAIIGDDINR-CONH2 as substrate incubated for 4 hrs by fluorescence polarization competition assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 1215.74
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCNCc1cccc(OCC(=O)OC)c1
InChIKey: FZEQIZYCEYZRRR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.57, ALogP 3.24, HBA 8, HBD 3, PSA 111.39, QED 0.31
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: FKOYIUYWMSVYKN-SJORKVTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as inhibition constant
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 657.4, ALogP 0.86, HBA 6, HBD 8, PSA 253.65, QED 0.1