lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CN(c2ccc(-c3ccccc3P(C)(C)=O)c(F)c2F)C(=O)[C@@H]1NC(=O)Nc1cnc(Cl)cn1
InChIKey: OTLMDKSLNKNQJK-QFIPXVFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 547.93, ALogP 4.89, HBA 5, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): NCCCCCCCCN1CCC(OC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: FPCBWBHSQIVWBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 494.03, ALogP 6.6, HBA 4, HBD 2, PSA 67.59, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1C(=O)Cn1cnc(C(F)(F)F)n1
InChIKey: OBNOGIWVGBFGEH-SECBINFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 574.43, ALogP 3.99, HBA 9, HBD 0, PSA 92.93, QED 0.44
Compound (SMILES): CCOC(=O)COc1ccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN2CCCCC2)cc1
InChIKey: SUUFTAUHRKDWAM-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 = 177.3 nM (pChEMBL 6.75)
Descriptors: MW 616.76, ALogP 4.2, HBA 10, HBD 1, PSA 125.04, QED 0.2
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(OC)cc4n3[C@H](C)c3ccc(C)cc3)cc2)cc1
InChIKey: ZKUQSDKRDMYLTB-HSZRJFAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 567.71, ALogP 6.6, HBA 6, HBD 1, PSA 90.29, QED 0.22
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(Cl)o5)CC4)c3)n2)cn1
InChIKey: ZRUKHRCMPDNXJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.95, ALogP 5.64, HBA 7, HBD 0, PSA 77.42, QED 0.35
Compound (SMILES): Fc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(=S)Nc2ccccc2)cc1
InChIKey: FXXDXVDOHUAMFC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 409.92, ALogP 6.03, HBA 2, HBD 1, PSA 27.63, QED 0.54
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: QSUSOTUHCHGTAN-RRPNLBNLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 613.58, ALogP 3.41, HBA 7, HBD 2, PSA 105.9, QED 0.32
Compound (SMILES): CC(C)[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: HCJQBDUSGVRKSO-ZCEDUXDWSA-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 328.5, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccccc1
InChIKey: FYTNYIPAJGCHFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 478.55, ALogP 5.45, HBA 6, HBD 1, PSA 90.02, QED 0.28
Compound (SMILES): CCC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)CC)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: RPIPZOBMFMVWQW-TXOOBNKBSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) assessed as reduction in novel 58/33-dsDNA formation incubated for 1 hr by electrophoresis based DNA strand exchange assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.54, ALogP 3.05, HBA 6, HBD 4, PSA 166.94, QED 0.33
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cncnc4C(F)(F)F)ccnc32)cc1
InChIKey: YUVIYEWZWGOJGZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 359.29, ALogP 4.04, HBA 5, HBD 0, PSA 56.49, QED 0.51
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnc(NC(=O)[C@H]2C[C@@H](Cl)C2)c1
InChIKey: QLGFITMILZNZCU-GASCZTMLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 449.89, ALogP 3.92, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): CN1CC2(CCN(CCc3ccccc3)CC2)c2ccccc2C1=O
InChIKey: KJXSXVBYEBIWOP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 334.46, ALogP 3.35, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc(C(F)(F)F)cc2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OGWKZGFYTVDPTK-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 612.67, ALogP 5.35, HBA 6, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1)C(=O)CN(CC)CC
InChIKey: IGIKENMGRYTJHS-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 = 262.1 nM (pChEMBL 6.579999923706055)
Descriptors: MW 618.78, ALogP 4.79, HBA 10, HBD 1, PSA 125.04, QED 0.17
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccc(S(N)(=O)=O)cc4)c3c2)Cn2nnnc2N1C
InChIKey: SAMNRNQCGPDRMF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 465.5, ALogP 1.23, HBA 9, HBD 3, PSA 164.78, QED 0.4
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: CTYFJJGDZUXTIC-SXOMAYOGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 40730 nM (pChEMBL 4.389999866485596)
Descriptors: MW 602.68, ALogP 3.67, HBA 7, HBD 2, PSA 105.9, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: RCKNGMDTCNCLSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.45, ALogP 2.45, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): CCCCC1Oc2ccccc2C1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1
InChIKey: LQXRCKBTNAXXHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of Halo-tagged KDM5A PHD3 domain (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 648.34, ALogP 6.29, HBA 3, HBD 0, PSA 35.53, QED 0.13
Compound (SMILES): CCOC(=O)COc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1F
InChIKey: SQSLQAJUCLZPNH-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 = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 622.74, ALogP 4.2, HBA 10, HBD 1, PSA 125.04, QED 0.17
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: DRDJBBZKDSVNTH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 409.42, ALogP 4.85, HBA 5, HBD 1, PSA 72.18, QED 0.46
Compound (SMILES): COCc1nn(Cc2ccc(Cn3cccn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1C
InChIKey: PHIJQNWPPQPKQQ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-DPro-Phe-Arg-AFC as substrate
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 495.59, ALogP 3.69, HBA 8, HBD 2, PSA 112.88, QED 0.32
Compound (SMILES): Cn1cnc2c1c(=O)n(C[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1OCc1ccccc1)c(=O)n2C
InChIKey: UJKMJGFEHODVFF-XNWPKKHHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 0.9, HBA 10, HBD 0, PSA 98.74, QED 0.58
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1
InChIKey: PWUHEYLDBRSIRJ-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 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.94, ALogP 4.64, HBA 5, HBD 1, PSA 88.85, QED 0.6
Compound (SMILES): COCc1cccc(NC(=O)c2cc3ccccc3n2C)c1COc1ccc(OC2CCNCC2)cc1
InChIKey: UYNUWRYEWOFGTK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.61, ALogP 5.29, HBA 6, HBD 2, PSA 73.75, QED 0.33
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)CF)nc(C(C)(C)CF)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: YCTHNXHBDLYPKY-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 583.63, ALogP 8.53, HBA 7, HBD 0, PSA 83.95, QED 0.18
Compound (SMILES): CP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)c(F)c1F
InChIKey: IBGZUUXZJGDMAS-LJQANCHMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.9, ALogP 5.46, HBA 3, HBD 2, PSA 78.51, QED 0.44
Compound (SMILES): O=C1NCC(c2ccccn2)[C@@H](O)c2cc(Cl)c(Cl)cc21
InChIKey: INMXVPIDJYQHLS-SBNLOKMTSA-N
Target: Protein mono-ADP-ribosyltransferase PARP16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Y8
Assay: Inhibition of PARP16 (unknown origin)
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 323.18, ALogP 2.95, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc(CCc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: NERFLINBYIHYSS-FMQUCBEESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.55, ALogP 6.65, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): O=c1/c(=C/c2cccc(O)c2)sc2nc(C34CC5CC(CC(C5)C3)C4)nn12
InChIKey: MRZJHBWKQGPMGI-IUXPMGMMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immunoassay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.49, ALogP 2.87, HBA 6, HBD 1, PSA 67.49, QED 0.74
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCC(O)CC1
InChIKey: VDCIVZYYLNRWKQ-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 586.74, ALogP 4.17, HBA 9, HBD 2, PSA 126.81, QED 0.24
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(C)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: PWHRBGLNPUJLLO-DKAJQEPCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 614.83, ALogP 6.62, HBA 6, HBD 0, PSA 76.15, QED 0.26
Compound (SMILES): Cc1c(-c2nc3cc(CNCCO)c(OCC#N)cc3o2)cccc1-c1ccccc1F
InChIKey: DXVDOQLHOJBECW-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 <= 10 nM (pChEMBL 8)
Descriptors: MW 431.47, ALogP 4.59, HBA 6, HBD 2, PSA 91.31, QED 0.4
Compound (SMILES): C[C@H]1CCc2c(cc(C(=O)Nc3ccccc3)c(=O)n2C)C1
InChIKey: DDJPUVBPORKUQG-LBPRGKRZSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AHR in HEK293 cells assessed as nuclear translocation over cytosol incubated for 45 mins by Hoechst staining based assay
Measurement: EC50 = 0.275 nM (pChEMBL 9.5600004196167)
Descriptors: MW 296.37, ALogP 2.76, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)N2CCCCC2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: DMASMODATALSAD-CJNGLKHVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 382.47, ALogP 2.69, HBA 4, HBD 2, PSA 90.02, QED 0.68
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)CCCCCCCCCCC
InChIKey: DWTJRHMDAWIOOS-VSJLXWSYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 799.06, ALogP 6.69, HBA 11, HBD 4, PSA 192.94, QED 0.03
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: AQAQROFTSRFYID-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.41, ALogP 3.71, HBA 5, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccncc3)cc2)cc1
InChIKey: PPVFZWAJAHCDLP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.65, ALogP 5.43, HBA 6, HBD 1, PSA 93.95, QED 0.29
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CI)[C@@H]1CCC2=O
InChIKey: WHAGMEOCNIRULZ-BGJMDTOESA-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 = 4102.04 nM (pChEMBL 5.389999866485596)
Descriptors: MW 412.31, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): CC1=C(C(=O)Nc2ccc3c(c2)CC(=O)N3)Cn2nnnc2N1C
InChIKey: UTPIVYKECWHODE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.33, ALogP 0.53, HBA 7, HBD 2, PSA 105.04, QED 0.83
Compound (SMILES): O=C1C(Nc2ccccc2N2CCNCC2)=CC2=NS(=O)(=O)C3=CC=CC1C32
InChIKey: VPDDBBAKQXKGBG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) by MST analysis
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 396.47, ALogP 1.45, HBA 6, HBD 2, PSA 90.87, QED 0.8
Compound (SMILES): CCCCc1nc2c(N)nc(Nc3ccccc3)cc2n1Cc1ccccc1
InChIKey: PHFHTLIRGWRLIK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 371.49, ALogP 5.15, HBA 5, HBD 2, PSA 68.76, QED 0.47
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2cccc(C)c32)cc1OC
InChIKey: WBXZLYOFMDWWSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]-ketanserin from rat 5-HT2B expressed in mouse NIH/3T3 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 336.44, ALogP 3.92, HBA 3, HBD 2, PSA 46.28, QED 0.76
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2c(F)c(F)c(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)c(F)c2F)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MOOZFNQEECYZNB-XDTYJIMESA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 981.06, ALogP 6.31, HBA 6, HBD 4, PSA 157.02, QED 0.08
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(-c4ccccc4)cc(C(C)(C)C)c3)c2C)c1
InChIKey: TUVYLWKGZSXOJQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.57, ALogP 5.81, HBA 6, HBD 1, PSA 78.27, QED 0.38
Compound (SMILES): CCCCc1nc2c(N)nc(NCc3ccc(CNc4cc5c(nc(CCCC)n5Cc5ccccc5)c(N)n4)cc3)cc2n1Cc1ccccc1
InChIKey: DLJIVIFDRJDEIG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 692.92, ALogP 8.35, HBA 10, HBD 4, PSA 137.52, QED 0.08
Compound (SMILES): CCC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VGXUJXXKBNEKRI-OEUJLIAZSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 314.47, ALogP 4.87, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): COCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)C1(C)C
InChIKey: PPZRCJJYFZRJIW-UBQPIHBDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 576.13, ALogP 5.15, HBA 8, HBD 1, PSA 93.59, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccccn2)c1-c1nn[nH]n1
InChIKey: REVHKONLSLUULI-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 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 302.32, ALogP 0.58, HBA 6, HBD 2, PSA 127.51, QED 0.73
Compound (SMILES): COc1cc(N2CCC(N3CCN(CCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: WTUTUUAYVNLJQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate for 10 mins by HTRF assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 864.39, ALogP 5.66, HBA 12, HBD 3, PSA 152.34, QED 0.1
Compound (SMILES): CC(=O)N1CC2(CCCCC2)c2cc(NC(=O)CCc3cccc(Cl)c3)ccc21
InChIKey: HYYXCOOQMDMGID-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.95, ALogP 5.48, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC1=CCCC2C1(C)CCC(C)C2(C)CCC1=CC(=O)OC1O
InChIKey: LVSCWEDTMWAASP-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 Ellman's reagent based ELISA
Measurement: IC50 = 10.34 nM (pChEMBL 7.989999771118164)
Descriptors: MW 318.46, ALogP 4.37, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): Nc1ccccc1-c1ccc(-c2nnc(NC(=O)c3ccccc3Br)s2)cc1
InChIKey: HECWVCKUKSDZDI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 microsomal preparation using PGH2 as substrate assessed as inhibition of PGE2 synthesis preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.35, ALogP 5.47, HBA 5, HBD 2, PSA 80.9, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4cc(-c5ccccc5)cnc34)cc2)CC1
InChIKey: OODREJWTFUBWAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding affinity to recombinant human HPK1 (1 to 346 residues) expressed sf9 cells incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 1151 nM (pChEMBL 5.940000057220459)
Descriptors: MW 369.47, ALogP 4.04, HBA 4, HBD 1, PSA 48.05, QED 0.59
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4C3CCCC3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: RNYMDCBBWIXDEQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 483.32, ALogP 3.32, HBA 8, HBD 1, PSA 118.47, QED 0.48
Compound (SMILES): C=CCNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(F)cc1
InChIKey: FOOANEDKZWYYSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 369.47, ALogP 4.05, HBA 3, HBD 1, PSA 36.86, QED 0.64
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2CC[C@H](N)[C@@H]2CO)n1
InChIKey: WMCIDVUEXGFQQT-LPHOPBHVSA-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 constant incubated for 1 hr by HTRF assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 509.52, ALogP 2.47, HBA 9, HBD 3, PSA 131.42, QED 0.36
Compound (SMILES): O=C(Nc1nnc(-c2ccc(-c3cccc(O)c3)cc2)s1)c1ccccc1Br
InChIKey: WRBRJSBQVMFDGA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 microsomal preparation using PGH2 as substrate assessed as inhibition of PGE2 synthesis preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.33, ALogP 5.59, HBA 5, HBD 2, PSA 75.11, QED 0.42
Compound (SMILES): CC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)cc2C(=O)C(C)C)c1O
InChIKey: YYPXPFQWFRXFCA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human SOAT1 expressed in mouse AC29 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 382.46, ALogP 4.69, HBA 5, HBD 3, PSA 94.83, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2cccs2)cc1
InChIKey: RACKKKXGNSNHLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 232.16 nM (pChEMBL 6.630000114440918)
Descriptors: MW 401.49, ALogP 3.89, HBA 5, HBD 1, PSA 75.76, QED 0.72
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)/C=C/C=C/C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: UQJDRZDPILIQKR-GDJWDVAGSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 885.08, ALogP 4.94, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: PNIZJOZKSZXWTM-UBFNLWAXSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1093.36
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(CC(C)(C)CO)CC2)c2ccccc21.Cl
InChIKey: PMJILQKGBKOQNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 372.51, ALogP 2.83, HBA 5, HBD 2, PSA 70.39, QED 0.82
Compound (SMILES): Cn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Nc2ccc(Oc3ccnc4cc(OCCCN5CCOCC5)c(C(N)=O)cc34)c(F)c2)n1
InChIKey: UCVANHUKFPDFGC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 697.81, ALogP 5.54, HBA 10, HBD 3, PSA 145.86, QED 0.16
Compound (SMILES): COc1ccc(Cc2c(C)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: LOYVDLUSJQJLKN-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.34, ALogP 3.86, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccc2ccccc2c1
InChIKey: CYTFXDZMTPKTGV-BQYQJAHWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human full length FTO expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells using 3-methylthymidine as substrate incubated for 1 hr by HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.38, ALogP 2.23, HBA 4, HBD 3, PSA 108.39, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)N(C2CCCCC2)C2CCCCC2)cc1
InChIKey: GIELGBNKCVPVDD-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRMP8 expressed in HEK293 cells by fluorometric imaging plate reader analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.5, ALogP 5.2, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): O=C1Cc2cccc(c2)OCCOCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCc2nnc(s2)N1
InChIKey: DVETVMJFBWQKBL-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 580.69, ALogP 3.72, HBA 11, HBD 2, PSA 137.45, QED 0.32
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@@H](Cc2ccccc2)NC(=O)c2ccncc2)CC1
InChIKey: JEJVZDGRLIYMOS-SXOMAYOGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 46180 nM (pChEMBL 4.340000152587891)
Descriptors: MW 499.62, ALogP 2.49, HBA 7, HBD 2, PSA 101.72, QED 0.42
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: QAAXWTHVNTVMCJ-TYCQWZJGSA-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 measured for 150 mins
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 291.44, ALogP 4.41, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)OC)cc1)C(=O)CN(C)C
InChIKey: DKEOWAVICSKRMP-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 = 247.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 560.7, ALogP 4.04, HBA 9, HBD 1, PSA 115.81, QED 0.23
Compound (SMILES): O=c1oc(-c2ccccc2)cc(O)c1Sc1ccccc1
InChIKey: IOFIOWLRZOQXNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.35, ALogP 4.16, HBA 4, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: UIIMEJDKBXGCCI-ZDUSSCGKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) incubated for 120 mins by mobility shift assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.44, ALogP 2.05, HBA 8, HBD 1, PSA 108.39, QED 0.66
Compound (SMILES): Cc1cc(Cn2nc(Cl)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: YETRMVOJZJWDLM-VXGBXAGGSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 337.21, ALogP 2.87, HBA 5, HBD 0, PSA 63.61, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O
InChIKey: AXBKZEBXZFDTMV-NFJLVMAISA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human wild type full length ACE2 peptide assessed as inhibition
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 2776.95
Compound (SMILES): C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\NC(=O)c1cc(NCCCC)c(Oc2ccccc2)c(S(N)(=O)=O)c1
InChIKey: QXDGNEAMXDYCAK-BVNFUTIRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 607.76, ALogP 5.31, HBA 9, HBD 3, PSA 137.04, QED 0.11
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)c(C)c3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: CHVOCANRFWYLQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.6, ALogP 6.2, HBA 7, HBD 1, PSA 68.74, QED 0.32
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCc1ccc(OCCCP(=O)(O)O)cc1)OC(=O)CCCCCCCCCCC
InChIKey: ACVKJRRCUXJPSI-XPSQVAKYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 801.08, ALogP 8.65, HBA 9, HBD 4, PSA 174.48, QED 0.03
Compound (SMILES): O=C1NCCC2=C(c3ccc(CN4CCCC4)cc3)Cc3cccc1c32
InChIKey: JPQCKWJQFVVFBQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 344.46, ALogP 3.88, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC1(C)CCc2c(ccc3c2O/C(=C\c2cccc(O)c2)C3=O)O1
InChIKey: WWDCTWOTTJHTTF-BOPFTXTBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS expression in LPS-induced mouse RAW264.7 cells
Measurement: IC50 = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 322.36, ALogP 4.11, HBA 4, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1)C(N)=O
InChIKey: HZVFYAVMIAKIBP-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 399.88, ALogP 2.95, HBA 5, HBD 2, PSA 94.94, QED 0.69
Compound (SMILES): NCCNCc1cncn1-c1ccc(-c2nc(CCc3ccc(-c4ccccc4)cc3)cs2)c(OCCN2CNCC2=O)c1
InChIKey: GVHQFKVVXNRWQI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL21 (DE3) using TS2 and NADPH as substrate by incubated for 10 mins followed by substrate addition by DTNB-reagent based spectrophotometric method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 607.78, ALogP 4.26, HBA 9, HBD 3, PSA 110.33, QED 0.16
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=N[C@@H](C3(F)CNC3)CO2)cc1
InChIKey: YFWHTUPMKHSVCF-MOPGFXCFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 2.84, HBA 4, HBD 1, PSA 36.86, QED 0.88
Compound (SMILES): Cc1c(C(=O)N[C@H](C(=O)O)C(C)(C)C)nn(-c2ccccc2)c1-n1cccc1
InChIKey: SIOVYJKWELEYTJ-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 3401 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.45, ALogP 3.2, HBA 5, HBD 2, PSA 89.15, QED 0.71
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccsc3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: ISNLUZCEVAWEFH-UJXPALLWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 600.76, ALogP 5.54, HBA 7, HBD 2, PSA 66.07, QED 0.29
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccc(Cl)cc2)OC[C@H]1O.[Cl-]
InChIKey: FFUNXIUKLWDUFV-IZZWIDMSSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal brush border membrane vesicles using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.89, ALogP -0.81, HBA 7, HBD 5, PSA 119.61, QED 0.4
Compound (SMILES): C[C@]12C=C(CCc3ccccc3)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UYWBQBZGIHSOML-SAHMVTQPSA-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 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 388.55, ALogP 5.87, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3ccc4ccccc4c3)C[C@@H]21
InChIKey: HIKUMVQVEVEKEC-ZONLJJFTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 447.54, ALogP 2.15, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)(C)C(=O)OC)c1)C(=O)CN1CCCC1
InChIKey: ZLRXRPWPBLHKPS-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 = 155.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 614.79, ALogP 5.35, HBA 9, HBD 1, PSA 115.81, QED 0.19
Compound (SMILES): Oc1cc(Cl)c(C2CC2)c(-c2ncc3c(N4CC5CCC4CN5)nc(OC[C@]45CCCN4C[C@@H](F)C5)nc3c2F)c1
InChIKey: UIVPVMFQHOTOOG-ORJGCCCMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12D mutant in human AGS cells assessed as reduction in phosphorylated ERK level incubated for 3 hrs
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 583.08, ALogP 4.96, HBA 8, HBD 2, PSA 86.64, QED 0.42
Compound (SMILES): Cc1ccncc1-c1ccnc2c(-c3ccccc3)noc12
InChIKey: OWVOTTWEHRSZMP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 287.32, ALogP 4.26, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)c2cc1C(N)=O
InChIKey: FJMIMIAZFWZDJJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 566.66, ALogP 5.31, HBA 8, HBD 3, PSA 133.39, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCN1CCc3c(OCCCCCCN4C(=O)c5ccc(N(C)C)cc5C4=O)cccc3C1=O)CC2
InChIKey: IQVNMCIAEZVRGL-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 membranes assessed as inhibition constant by competitive binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 668.84, ALogP 5.45, HBA 8, HBD 0, PSA 91.86, QED 0.16
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]
InChIKey: JCUSHLYIDNUUNY-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 718.77, ALogP 5.06, HBA 12, HBD 2, PSA 196.98, QED 0.12
Compound (SMILES): COC(=O)Nc1ccc2c(c1)/C(=C\c1ccc(O)cc1)C(=O)N2
InChIKey: VCTGSTAOKPHFTO-RIYZIHGNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 310.31, ALogP 3.06, HBA 4, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): COC(=O)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2
InChIKey: IVRBQGOGVCOXAT-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue hTLR2 cells
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 365.45, ALogP 4.82, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)s1
InChIKey: DPCDLRLXYKKSMC-WQLSENKSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 345.45, ALogP 2.8, HBA 7, HBD 1, PSA 70.48, QED 0.87
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-n3ccnc3)cc2)c1OC
InChIKey: UHSWCNRANFORJC-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 526.56, ALogP 3.37, HBA 9, HBD 4, PSA 152.16, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCN(C)Cc1cccc(O)c1
InChIKey: WWKQQRVQGOUIMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 436.6, ALogP 6.03, HBA 5, HBD 1, PSA 54.7, QED 0.25