lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2c[nH]c3cnc(NC(=O)C4CC4)cc23)c1
InChIKey: MWLYDRPVHZEGMX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 384.46, ALogP 2.83, HBA 4, HBD 2, PSA 95.16, QED 0.71
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(Br)ccc2n1
InChIKey: JODDVKBKBLHAOT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Noncompetitive inhibition of Mycobacterium tuberculosis InhA using DD-CoA as substrate assessed as inhibition constant for enzyme-substrate-inhibitor ternary complex in presence of varying concentrations of NADH by double reciprocal plot analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.33, ALogP 6.04, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): COc1ccc(C(=O)OCCc2cn(Cc3cnc(C)nc3N)nn2)cc1
InChIKey: VLDQLTQMRXKOMP-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Binding affinity to porcine PDHc E1-subunit assessed as inhibition constant incubated for 30 mins followed by pyruvate addition by microplate reader analysis
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 368.4, ALogP 1.42, HBA 9, HBD 1, PSA 118.04, QED 0.62
Compound (SMILES): CCN(C)c1cncc(-c2ccc(C#N)c(F)c2)n1
InChIKey: PHGCPFFCHZUSHJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 256.28, ALogP 2.61, HBA 4, HBD 0, PSA 52.81, QED 0.85
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1CC1CCCC1
InChIKey: ACASXOCRQAMKNU-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 580.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 563.7, ALogP 3.2, HBA 9, HBD 1, PSA 103.37, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])N(C(=O)c1cc(-c2ccnn2C)nc2c1c(C(F)F)nn2-c1ccccc1)C([2H])([2H])C([2H])([2H])[2H]
InChIKey: YFJNYMCLZGUFEA-IZUSZFKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using [3-{2-(N,N-diethyl-N-methylam-monium) ethyl}-7-methoxy-4-methyl coumarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 4.24, HBA 6, HBD 0, PSA 68.84, QED 0.46
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@H]1CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: FCAICDJJGJHLNS-AUKLCZKGSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Binding affinity to TEAD 4 (unknown origin) assessed as dissociation constant by fluorescence polarisation assay
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 1406.74
Compound (SMILES): CN(C(=O)OCc1ccccc1)C1CCCc2ccc(N3CCN(CCCO)CC3)cc21
InChIKey: SHLUHFWTHSYQMO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 437.58, ALogP 3.84, HBA 5, HBD 1, PSA 56.25, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: VZBGQHSBAIOAIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 446.58, ALogP 1.06, HBA 7, HBD 2, PSA 122.04, QED 0.64
Compound (SMILES): O=c1snc(Cc2c(F)cccc2Cl)n1CC1CCC(F)(F)CC1
InChIKey: DEIJAHIKUBFYAG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 376.83, ALogP 4.51, HBA 4, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)cc1
InChIKey: WORGCNIECPBRLR-INIZCTEOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 461.61, ALogP 2.82, HBA 8, HBD 1, PSA 87.66, QED 0.58
Compound (SMILES): C[C@H]1CN(Cc2ccccc2C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)CCO1
InChIKey: LUBOWXSLYHJEPT-AFMDSPMNSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b in cryo-preserved human CD3-positive T cells assessed as increase in IL-2 production preincubated for 1 hr followed by alpha-CD3 coated stimulation for 24 hrs by flow cytometry method
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.56, ALogP 3.45, HBA 5, HBD 2, PSA 83.03, QED 0.6
Compound (SMILES): CCC(c1cnn(CC)c1)N1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: RZBRXKBYMAKXQH-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.58, ALogP 2.99, HBA 6, HBD 1, PSA 87.54, QED 0.67
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc2ncccc2c1
InChIKey: ZGDYNMFDIDYRDN-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.62, ALogP 3.46, HBA 9, HBD 3, PSA 159.05, QED 0.22
Compound (SMILES): COc1ccccc1C(=O)n1nc(C)nc1NCc1ccccc1
InChIKey: NIVCOQNICOAESE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 2.9, HBA 6, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): COC(=O)CN(C)C(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: ZKTHEBSELVGWFM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 302.37, ALogP 2.3, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N4CCNCC4)n3)cc2)COC1
InChIKey: VBZSDQLEGFNGSL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 350.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.44, ALogP 3.06, HBA 7, HBD 2, PSA 71.54, QED 0.74
Compound (SMILES): Cc1ccc(=O)n(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c1
InChIKey: LWPFVYFLCQBXTN-VXKWHMMOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 152.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 427.55, ALogP 4.54, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC2CCCc3c2[nH]c2ccc(F)cc32)C1
InChIKey: VKEYWPZHLQTWKU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to biotinylated BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant at 4 degreeC by SPR analysis
Measurement: Kd = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 387.5, ALogP 4.53, HBA 3, HBD 2, PSA 57.36, QED 0.81
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](C1CCCCC1)N2
InChIKey: OLIATESFKHNVTC-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.44, ALogP 3.11, HBA 6, HBD 3, PSA 91.65, QED 0.66
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: HVENVRUMBGVLRJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Displacement of FP-Probe from N-terminal His-tagged full length recombinant human HSET incubated for 2 hrs by fluorescence polarization based competitive binding assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.49, ALogP 2.75, HBA 9, HBD 2, PSA 136.31, QED 0.51
Compound (SMILES): CNC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: UXYNJKNKJJNWOW-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to BRPF1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 194.23, ALogP 1.19, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: XSZLAFAWDKRXIU-AWEZNQCLSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.39, ALogP 3.07, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): COc1cc(C(F)(F)F)ccc1COc1cccc(N2C=NN(Cc3nc4c(F)cc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: ARRGUNBLOBTMBV-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as change in intracellular calcium level by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 628.58, ALogP 4.93, HBA 10, HBD 1, PSA 114.54, QED 0.24
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZRXNNNLXDZLQEL-AWQFTUOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 429.42, ALogP 0.77, HBA 9, HBD 3, PSA 188.6, QED 0.29
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc5ncn(CC(F)(F)F)c5c4)c3Cl)CC2=O)CCO1
InChIKey: UYHOZHWPCPSMFR-RTNKVPBISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 533.98, ALogP 5.46, HBA 5, HBD 2, PSA 83.24, QED 0.47
Compound (SMILES): COc1cccc(CN(CCCc2ccccc2F)C2CCCC2)c1OCc1ccccc1
InChIKey: FYWXJXBXCQTTSJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.59, ALogP 6.79, HBA 3, HBD 0, PSA 21.7, QED 0.32
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC[C@@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: VPSYCQPUUYBBBQ-BVEXFFHSSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 614.75, ALogP 5.62, HBA 8, HBD 2, PSA 107.76, QED 0.21
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccccc1
InChIKey: SZPZAEMMLAMRGF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.36, ALogP 4.12, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): Cc1nc2cc(C)c(-n3ncnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1
InChIKey: PNJJYPKCKWGJIU-VLZGJKPMSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Biological Assay: The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original stocks, 2.525× working stock concentrations of His-tagged recombinant human Gal-3 (hGal-3) and that of B-ASF were prepared. From the working stock, 20 μl of hGal-3 (15 nM) and 20 μl B-ASF (15 nM) were added to the plates. In Negative Control, only hGal-3 was added. A concentration range of 50× working stocks were prepared for the compounds in 100% DMSO. Aliquots of 1 uL of the compounds were added to the wells and pre-incubated with 20 μl hGal-3 per well for 30 minutes Then 20 μl B-ASF wereadded and incubated for another 1 hour. To detect the signal, 5 μL (final conc. of 1.0 nM) terbium labelled Anti-His antibody was added and incubated for 30 min followed by adding 5 μL (final conc. of 20 nM) Streptavidin d2 and incubation for another 1 hour. The assay signal was detected using HTRF screen protocol (Excitation wavelength=340 nm, emission wavelength=615 nm/665 nm) on Envision 2104 Multilabel Reader. Data analysed using Toolset and Curve Master. Results are reported in the experimental section (IC50 in μM).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 573.56, ALogP 2.56, HBA 12, HBD 3, PSA 144.23, QED 0.27
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(Cl)c2)=C1C
InChIKey: JNWGPEXAKRSGEQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.35, ALogP 4.97, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): C=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cccc5c4CN4CCC5C4)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIKey: VALDJEIZODIXIN-UKTBRIRYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 817.33, ALogP 7.62, HBA 9, HBD 1, PSA 103.95, QED 0.11
Compound (SMILES): Nc1nc2ccn(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
InChIKey: VOXSIQHYUGLGIP-HNNXBMFYSA-N
Target: Serine hydroxymethyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P34896
Assay: Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.43, ALogP 1.13, HBA 7, HBD 5, PSA 180.4, QED 0.3
Compound (SMILES): CO[C@@H]1CCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-VMNIFKSYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/n2nnn(C)c2=O)cc1
InChIKey: GKOVIEXTMBUPBB-BQYQJAHWSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at Niacin receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.31, ALogP 0.19, HBA 7, HBD 0, PSA 86.85, QED 0.8
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(CNc4n[nH]c5ccccc45)cc3)CC2)cc1
InChIKey: OETUTKPEMSQCPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 614.8 nM (pChEMBL 6.210000038146973)
Descriptors: MW 469.55, ALogP 3.78, HBA 5, HBD 2, PSA 90.56, QED 0.45
Compound (SMILES): CC(=O)N(CC#Cc1ccc(Cl)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OJTMOLQULTUMAM-DOVSJBTNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in human 769-P cells assessed as reduction in MNA level measured after 48 hrs by MRM analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 516.39, ALogP 2.02, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): CC(C)(O)C(=O)N1Cc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc2C1
InChIKey: OIELVFPEYHWMQZ-IYBDPMFKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 478.52, ALogP 3.53, HBA 7, HBD 4, PSA 116.4, QED 0.52
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCCCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: LNSSOTMJRRLINS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 9.45 nM (pChEMBL 8.029999732971191)
Descriptors: MW 641.65, ALogP 5.89, HBA 8, HBD 2, PSA 115.44, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3cccc(S(N)(=O)=O)c3)nc2-c2ccccc2)cc1
InChIKey: DHKPFAGTOODDJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 464.51, ALogP 3.23, HBA 7, HBD 3, PSA 141.23, QED 0.4
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1
InChIKey: DXYIOARJXVTYJW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using 2OG as substrate assessed as 2OG conversion to 2HG incubated for 60 mins in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 498.6, ALogP 5.71, HBA 4, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(OCCCc2ccccc2)CCC3)CC1
InChIKey: MOSYOMCKUIBLLI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in HEK293 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.59, ALogP 5.25, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCNS(C)(=O)=O)n3)ccc2C1
InChIKey: IJHKTBFVUWIYJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1949 nM (pChEMBL 5.710000038146973)
Descriptors: MW 544.6, ALogP 2.64, HBA 8, HBD 4, PSA 136.55, QED 0.34
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CC(F)(F)C3)c(F)c2)c1
InChIKey: HOFIBVVRTVDDTA-FIBGUPNXSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.34, ALogP 4.39, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCN1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: PVHMPOWSPNEWFF-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.73, ALogP 3.92, HBA 9, HBD 2, PSA 140.61, QED 0.24
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3)s2)c1=O
InChIKey: ZSVHJVZVXJYIHJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 333.34, ALogP 1.56, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): COc1ccnc(F)c1-c1ccc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2c1
InChIKey: XQESKJMVYVTWDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 443.53, ALogP 5.39, HBA 6, HBD 1, PSA 63.17, QED 0.42
Compound (SMILES): NC(=O)C[C@@H](C#Cc1ccncc1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: DHPRSHPMLNINTM-CTNGQTDRSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 514.5, ALogP 2.41, HBA 5, HBD 2, PSA 114.62, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@H]1C[C@H](O)[C@@H](C(=O)Nc2ccc3nc(NC4CCC4)[nH]c3c2)O1
InChIKey: FILHFTADVJSLHJ-ZVDOUQERSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.55, ALogP 2.33, HBA 11, HBD 5, PSA 173.82, QED 0.23
Compound (SMILES): COc1cc(-c2cccc3oncc23)cc(OC)c1OC
InChIKey: UVLXAURDPUXCCR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 285.3, ALogP 3.52, HBA 5, HBD 0, PSA 53.72, QED 0.73
Compound (SMILES): Cn1ncc2c(NC3(C)CC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: AADMJGOHLJBTJK-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 337.43, ALogP 2.44, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): CCc1cc2c(cc1Cl)nc1c(=O)[nH]c(=O)nc-1n2CCOCC(C)C
InChIKey: IOHJEWFKBRNJIO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human CBP incubated for 20 mins followed by 3H-Acetyl CoA addition and measured after 30 mins
Measurement: IC50 = 90410 nM (pChEMBL 4.039999961853027)
Descriptors: MW 376.84, ALogP 2.47, HBA 6, HBD 1, PSA 89.87, QED 0.53
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6cccnc6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: WABINVADIAZJHY-JOCHJYFZSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 564.62, ALogP 4.02, HBA 8, HBD 1, PSA 81.9, QED 0.38
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCC3)C1
InChIKey: VSTGREJEJAWCOE-FERBBOLQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 2254 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.53, ALogP 3.67, HBA 5, HBD 2, PSA 84.14, QED 0.68
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1)N2
InChIKey: OPZLYEPKPOCRPI-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 346.39, ALogP 2.9, HBA 6, HBD 3, PSA 91.65, QED 0.52
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n3nccc3n2)CC1
InChIKey: IXCFPYZRCXUVJQ-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.59, ALogP 2.94, HBA 8, HBD 3, PSA 117.65, QED 0.52
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc2s1
InChIKey: ZBKFRVXDYILXFJ-WSVATBPTSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 392.53, ALogP 3.99, HBA 5, HBD 2, PSA 66.38, QED 0.76
Compound (SMILES): CN1CCN(c2ncc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
InChIKey: OWDVXJJCVWTPPW-PXNMLYILSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1ccccc1C
InChIKey: PDAOEKSLYKFTKF-GOSISDBHSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Inhibition of CCR8-mediated calcium mobilization transfected in HEK293 cells assessed as CCL1-induced intracellular Ca2+ level by Fluo4 AM dye based assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 429.59, ALogP 3.56, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): COc1cc(-c2cnc(Nc3cccc(OCCN(C)C)n3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: PBQKEWXFKZOWAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 521.57, ALogP 4.46, HBA 8, HBD 1, PSA 79.82, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2ccccc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: NSNMVCGWTYPYMX-FUDKSRODSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.66, ALogP 2.59, HBA 5, HBD 3, PSA 121.6, QED 0.34
Compound (SMILES): CN(C)C1(CCOc2cc(Cl)cc(CC(=O)O)c2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: WFXQEQJEGUSYRD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.47, ALogP 5.6, HBA 6, HBD 1, PSA 65.9, QED 0.43
Compound (SMILES): CCc1nnc(-c2c(OC)cc(-c3cnc4cc(-c5cnn(C)c5)ccn34)cc2OC)o1
InChIKey: VOYZWDQJVPQGCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of Nano-Luc fused full length recombinant SIK3 (unknown origin) transfected in HEK293 cells using AMARAASAAALARRR as substrate incubated for 1 hr in presence of ATP by NanoBRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 430.47, ALogP 4.03, HBA 9, HBD 0, PSA 92.5, QED 0.4
Compound (SMILES): S=C(Nc1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: SJXZTTFVVYAFTL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) by FRET assay
Measurement: IC50 = 947.33 nM (pChEMBL 6.019999980926514)
Descriptors: MW 439.59, ALogP 4.74, HBA 4, HBD 1, PSA 44.29, QED 0.46
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(Cc3cn(CCC(C(=O)N(C)C)(c4ccccc4)c4ccccc4)nn3)CC2)c1
InChIKey: GTBRXTYCBGMMII-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 601.2, ALogP 5.29, HBA 7, HBD 0, PSA 66.73, QED 0.23
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)NCC3(CO)CC3)cnn12
InChIKey: FEUGFTWWQAEUSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.49, ALogP 1.7, HBA 10, HBD 4, PSA 138.47, QED 0.3
Compound (SMILES): CCc1nnc(NC(=S)NS(=O)(=O)c2ccc(C)cc2)s1
InChIKey: IYAXZWPOUHIREN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by microplate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 342.47, ALogP 2.08, HBA 6, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JBBLTTHCJUGAGS-QMVCUHKSSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 3424.9
Compound (SMILES): CC(C)(c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1)C(F)(F)F
InChIKey: KVGTWUGUDPNRGC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 584.6, ALogP 5.93, HBA 7, HBD 3, PSA 117.54, QED 0.22
Compound (SMILES): CC(C)c1nn(CC(=O)NC2CCOCC2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: CMYKJGDYUHXLMR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of Pam3CSK4-induced TNF-alpha secretion pretreated with compound for 1 hr followed by stimulation with Pam3CSK4 for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.91, ALogP 2.78, HBA 7, HBD 1, PSA 77.63, QED 0.72
Compound (SMILES): O[C@H]1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIKey: AKEIPQPMHFRMTN-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wildtype IDH2 (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.39, ALogP 4.36, HBA 8, HBD 3, PSA 99.09, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: CTTTWQKKUADUSN-VSIYCIADSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1910.33
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccc(CC(=O)O[C@@H]3CCOC3)cn2)ncc1C(N)=O
InChIKey: JXLWZLUHIKGJID-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.49, ALogP 2.95, HBA 9, HBD 3, PSA 137.69, QED 0.41
Compound (SMILES): COc1ccc([C@H]2[C@H](COC(=O)CCC(=O)NO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: KVOJBPKUDVZXKM-NYHFZMIOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.49, ALogP 1.96, HBA 10, HBD 3, PSA 153.09, QED 0.18
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: AHNNHVJPKFYOOR-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 509.65, ALogP 4.44, HBA 6, HBD 2, PSA 65.04, QED 0.35
Compound (SMILES): O=C1NC(Nc2cncnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KQZBWTMAFLOSPA-BASWHVEKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 322.35, ALogP 2.03, HBA 7, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): CCS(=O)(=O)n1cc(-c2ccnc(Nc3cc(NC(C)=O)c4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: AJTNJIJAUQAWSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 546.66, ALogP 3.91, HBA 10, HBD 2, PSA 127.04, QED 0.28
Compound (SMILES): O=C(NO)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: UMCMUHXVQOVKIH-FCHUYYIVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cells using RHKKAc fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.5, ALogP 3.16, HBA 4, HBD 3, PSA 64.6, QED 0.51
Compound (SMILES): Cc1scnc1COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NOOKZEVRXHLWEO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 2.65, HBA 6, HBD 2, PSA 111.38, QED 0.57
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2cncnc2)nc2sc(-c3cc[nH]n3)nc12
InChIKey: BFXJCPGIJXNJEX-LLVKDONJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.45, ALogP 2.76, HBA 8, HBD 1, PSA 92.71, QED 0.58
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccc(CC(=O)O)cn2)ncc1C(N)=O
InChIKey: MYTVQTWPMPXBGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.4, ALogP 2.7, HBA 7, HBD 4, PSA 139.46, QED 0.46
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: WEMHHXYZAJVSME-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 632.04, ALogP 7.49, HBA 8, HBD 2, PSA 107.07, QED 0.16
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: JOLHYJNVXPPAKN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 154.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 499.59, ALogP 4.49, HBA 6, HBD 1, PSA 84.66, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: KGXZJOUGHNYQGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 75.47 nM (pChEMBL 7.119999885559082)
Descriptors: MW 366.42, ALogP 3.81, HBA 5, HBD 1, PSA 73.59, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1-c1ccc(F)cc1
InChIKey: JIURLJSKBKCSMU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 492.6, ALogP 4.84, HBA 5, HBD 2, PSA 66.07, QED 0.42
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCc2ccc(C(F)(F)F)cc2)cn1
InChIKey: JLTOQVPSWXCZNO-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged AspH (315 to 758 residues) (unknown origin) expressed in Escherichia coli by SPE-MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.26, ALogP 3.11, HBA 4, HBD 3, PSA 99.52, QED 0.77
Compound (SMILES): CN(CC1CCCC1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: RFFRQJPCXJLRPS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to autoinhibited form of CSF1R (unknown origin) assessed as dissociation constant incubated for 1 hr by qPCR based Hill equation analysis
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.43, ALogP 3.14, HBA 5, HBD 2, PSA 77.93, QED 0.75
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNC(=O)c4cccnc4)cc4ccccc43)CC2)CC1
InChIKey: QTTZYJWQRRKUIV-WZJNIGMMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 458.65, ALogP 5.82, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CC(C)(Oc1c(F)cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc1F)C(=O)O
InChIKey: HWJBRLMVTRKDBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.37, ALogP 4.19, HBA 4, HBD 1, PSA 87.15, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: OUSNFUVOVTUYBN-JTQLQIEISA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.44, ALogP 2.99, HBA 5, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(C)cc3)c2)cc1
InChIKey: OZENQGIDPXJUAF-FMIVXFBMSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.46, ALogP 5, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): O=c1onc(Cc2c(F)cccc2Cl)n1CC1CC2CCC1C2
InChIKey: LKFIMKCNAQXADF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor by calcium flux assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.79, ALogP 3.66, HBA 4, HBD 0, PSA 48.03, QED 0.86
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(N)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: WNQHVGYFQUHRNW-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human N-terminal His-tagged aurora C assessed as inhibition constant incubated for 15 mins using Histone H3 as substrate in presence [gamma32P]-ATP by scintillation counter method
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 465.59, ALogP 2.75, HBA 9, HBD 4, PSA 128.09, QED 0.31
Compound (SMILES): Cn1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1
InChIKey: QNWARURWFRZNNO-WDZFZDKYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.37, ALogP 1.97, HBA 7, HBD 2, PSA 84.2, QED 0.71
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c3c2CCCC3)c1
InChIKey: YYUZFHRZENFVJH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 303.79, ALogP 3.47, HBA 2, HBD 0, PSA 36.17, QED 0.64
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1C#N)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: XORPGTGNAJHWCZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 11025 nM (pChEMBL 4.960000038146973)
Descriptors: MW 642.62, ALogP 7.36, HBA 10, HBD 1, PSA 124.7, QED 0.13
Compound (SMILES): Cc1onc(-c2ccccc2)c1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(O)c3)nc21
InChIKey: UHWPXRNATCFTRM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.41, ALogP 2.54, HBA 8, HBD 3, PSA 152.92, QED 0.4