lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2cn[nH]c2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: WJSNSQPNDHUXBM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 406.45, ALogP 2.32, HBA 9, HBD 2, PSA 115.54, QED 0.53
Compound (SMILES): Cc1nc2oc3c(NCC(C)C)ncnc3c2c(C)c1Cl.Cl
InChIKey: ILZCLTJHJLLXFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.78, ALogP 4.11, HBA 5, HBD 1, PSA 63.84, QED 0.79
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(O)cc3)cc12
InChIKey: RAXUDCKOUJVPHI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 338.41, ALogP 3.19, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: BJYJIQVRLCSXES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 450.59, ALogP 5.29, HBA 4, HBD 1, PSA 55.29, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: GGUZNEMXDLBTEP-HAKRZLOXSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 5047.85
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@H]2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-INIZCTEOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): Fc1ccc(F)c(Nc2nc(-c3cnc4ncccn34)cs2)c1
InChIKey: XAVABTILROWHCZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 329.34, ALogP 3.87, HBA 6, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cc1nc(-c2cn[nH]c2)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: AFFCDKWRGRBLIE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.45, ALogP 2.32, HBA 9, HBD 2, PSA 115.54, QED 0.53
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3cnc(N)nc3)nc3ccccc23)cc1
InChIKey: PJPRCCCXJSSLJI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 357.42, ALogP 3.48, HBA 7, HBD 2, PSA 92.85, QED 0.58
Compound (SMILES): Cc1ccc(-n2cc(N(c3nc(C(N)=O)c(-c4ccc[nH]4)s3)C3CC3)cn2)cc1
InChIKey: XAXJAQJIVQEAHD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 404.5, ALogP 4.03, HBA 6, HBD 2, PSA 92.83, QED 0.51
Compound (SMILES): CC(C)CNC(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1F
InChIKey: RXEFJSNQCPUPQV-ONEGZZNKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 356.4, ALogP 4.5, HBA 3, HBD 2, PSA 59.59, QED 0.78
Compound (SMILES): O=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: RNAAYHBFNZQGOZ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 10990 nM (pChEMBL 4.960000038146973)
Descriptors: MW 482.53, ALogP 4.92, HBA 5, HBD 4, PSA 124.98, QED 0.16
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(C(O)Cc4ccc(C)cc4)CC3)c2n1
InChIKey: CYZXIGIUUJGEAZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 423.53, ALogP 3.94, HBA 5, HBD 1, PSA 58.48, QED 0.62
Compound (SMILES): Cc1[nH]c(C(=O)/N=c2\sc3cc(NC(=O)C(=O)O)ccc3n2Cc2cccc(C(=O)O)c2)c(Cl)c1Cl
InChIKey: ZKNZKHAAVPVEAJ-NFFVHWSESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.38, ALogP 4.16, HBA 6, HBD 4, PSA 153.85, QED 0.28
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(OCC(=O)NO)cc1
InChIKey: AWSFNXSYJGEGNQ-WDZFZDKYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 305.29, ALogP -0.5, HBA 5, HBD 3, PSA 107.97, QED 0.39
Compound (SMILES): CCC(C)N[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WFUIXHLNJVJPQY-DKCJOWAZSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of MMSET (953 to 1240 residues) (unknown origin) by Alpha Screen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.5, ALogP -0.63, HBA 11, HBD 6, PSA 194.66, QED 0.28
Compound (SMILES): O=C(CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1cccnc1Cl
InChIKey: RTNUBUZMOFMJSH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.86, ALogP 4.01, HBA 6, HBD 1, PSA 101.91, QED 0.43
Compound (SMILES): COc1cccc(COc2ccc(C(C)=O)c(OCc3cn(CCc4c[nH]c5ccccc45)nn3)c2)c1
InChIKey: VCOXRAGDBOVKDV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate by incubated for 75 mins by spectrophotometric analysis
Measurement: IC50 = 74670 nM (pChEMBL 4.130000114440918)
Descriptors: MW 496.57, ALogP 5.37, HBA 7, HBD 1, PSA 91.26, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIKey: NXOMDCVBOUVYFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 518.61, ALogP 2.54, HBA 6, HBD 2, PSA 144.07, QED 0.4
Compound (SMILES): C[C@@H]1CN(c2ccc(Cl)nn2)CCN1C(=O)Cc1ccc(C2CC2)cc1
InChIKey: FXRACXMJXSMNQI-CQSZACIVSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 370.88, ALogP 3.29, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: PORCJONFOOECRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Enzymatic Activity Assay: Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (5 mU to 10 mU) was incubated with 25 mM Tris (pH 7.5), 0.02 mM EGTA, 0.66 mg/ml of myelin basic protein, 10 mM magnesium acetate, and [33P-ATP] (specific activity of about 500 CPM/pmol, concentration as required). The reaction was initiated by addition of Mg-ATP mix. After incubation for 40 min at room temperature, the reaction was stopped by addition of 5 μl of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 524.6, ALogP 4.15, HBA 9, HBD 3, PSA 121.51, QED 0.25
Compound (SMILES): N[C@@H](CO)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: FCOICKFQEQBZDZ-AWEZNQCLSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 296.33, ALogP 1.49, HBA 4, HBD 4, PSA 104.03, QED 0.59
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c(F)cc1F
InChIKey: WCTZZCYHCHVQHR-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of full length EPHA2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 447.47, ALogP 3.27, HBA 7, HBD 3, PSA 105.24, QED 0.55
Compound (SMILES): COc1cc(F)c2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc2c1
InChIKey: TZOIENWBZYDBAK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.37, ALogP 4.96, HBA 6, HBD 0, PSA 57.13, QED 0.49
Compound (SMILES): CN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccc([N+](=O)[O-])cc1
InChIKey: GERILKHELPCZKW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.43, ALogP 3.2, HBA 5, HBD 1, PSA 92.55, QED 0.55
Compound (SMILES): Cc1ccccc1N1C(=O)C[n+]2ccccc2C1C(=O)Nc1ccccc1
InChIKey: WGVBYCLGPYHJDB-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 358.42, ALogP 3.01, HBA 2, HBD 1, PSA 53.29, QED 0.73
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3ccccc3)cn2)c1
InChIKey: PLVMIPHOQFLXSW-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of ALKBH1 (unknown origin) by FP assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 296.29, ALogP 1.94, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3cc4ccccc4[nH]3)C[C@@H]21
InChIKey: XUHFZJPQDLAZMY-UKSSEWCLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436.51, ALogP 1.47, HBA 4, HBD 3, PSA 111.37, QED 0.6
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C(F)(F)F)s2)c1
InChIKey: MQLNEBSJHDKLEA-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 459.54, ALogP 5.62, HBA 4, HBD 3, PSA 53.16, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)N(CC2CCCO2)C(=O)/C1=C\c1ccc(OCC(=O)NC(C)C)cc1
InChIKey: KUNBQYRGLAKRLX-NDENLUEZSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.51, ALogP 2.44, HBA 6, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): Cc1ccc(N2CCNCC2)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cc(Cl)cnc2N)c1
InChIKey: APZNFECZEFZBQV-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-RLRGG-AMC as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by plate reader assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 530.08, ALogP 4.59, HBA 7, HBD 3, PSA 101.1, QED 0.34
Compound (SMILES): OC(COc1ccc2c(c1)CCC2)CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: RBWRULSXJZMULZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes incubated for 1 hr by Microbeta Topcount instrument based analysis
Measurement: Ki = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.92, ALogP 3.39, HBA 4, HBD 1, PSA 35.94, QED 0.83
Compound (SMILES): CN(CCCNC(=O)c1cc2ccccc2s1)Cc1ccccc1
InChIKey: TVIXEAZBRRJEFX-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 338.48, ALogP 4.15, HBA 3, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): Fc1ccc2c(c1)c1c(n2CCN2CCCCC2)CCCC1
InChIKey: ODORLMFVAVYSGE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 300.42, ALogP 4.15, HBA 2, HBD 0, PSA 8.17, QED 0.83
Compound (SMILES): CC(C)=CCCC(C)=CCn1cc(CC(N)(P(=O)(O)O)P(=O)(O)O)nn1
InChIKey: FVFSRIFTUAMOIR-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGDPS (unknown origin) using uRAP1a as substrate in RPMI-8226 cells assessed as disruption of geranylgeranylation by measuring unmodified Rap1a incubated for 48 hrs by immunoblot analysis
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 408.33, ALogP 1.48, HBA 6, HBD 5, PSA 171.79, QED 0.3
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2ccc(OC4CCOCC4)cc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: KKLSHXXPBLEMIG-HSZRJFAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 554.12, ALogP 4.24, HBA 10, HBD 3, PSA 138.43, QED 0.42
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)ccc1OCCN1CCOCC1
InChIKey: PMCXTQVHZLRCEQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 3.04, HBA 8, HBD 2, PSA 118.65, QED 0.64
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(-c3cn[nH]c3)c2c1
InChIKey: SXHPVBAEKUPBTH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.36, ALogP 3.71, HBA 4, HBD 3, PSA 78.62, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(CN)c1
InChIKey: VQACLGRNYYIMFE-YTTGMZPUSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 610.91, ALogP 8.17, HBA 5, HBD 4, PSA 105.48, QED 0.07
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(NC(C)(C)C)c(N3CCN(C)CC3)c3ccccc32)cc1
InChIKey: RQMGORWRMSHIAP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of C12-iE-DAP-induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 1 hr followed by C12-iE-DAP addition and measured after 18 hrs by spectrophotometric analysis
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 440.61, ALogP 4.15, HBA 6, HBD 1, PSA 57.58, QED 0.66
Compound (SMILES): COC(=O)O[C@@H]1C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@]1(C)OC
InChIKey: AAUDQADXJWOMJL-UWVAXJGDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.39, ALogP 2.34, HBA 9, HBD 1, PSA 117.59, QED 0.74
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1ccc2cc3c(c(CC(=O)O)c2n1)OCO3
InChIKey: BMHPAPCXOIHBQQ-PGGUUEOZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 596.55, ALogP 2.67, HBA 11, HBD 1, PSA 180.1, QED 0.27
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccc4c(c3)OCCO4)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: TXZZBDRSAFDYQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.91, ALogP 4.09, HBA 9, HBD 1, PSA 105.9, QED 0.43
Compound (SMILES): CC(C)n1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCOCC3)nc21
InChIKey: DPCUNIIUTMKIKJ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incuabted for 60 mins by TR-FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 461.36, ALogP 4.04, HBA 8, HBD 2, PSA 96.78, QED 0.46
Compound (SMILES): OC(Cc1ccc(F)cc1)CN1CCCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BCPMMYARWAYZFE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 514.66, ALogP 5.54, HBA 4, HBD 1, PSA 26.71, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc(-c3ccc(CNC4CCCC4)s3)c2)c1
InChIKey: XDVJHNMXLICZJD-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 475.66, ALogP 6.21, HBA 4, HBD 3, PSA 70.23, QED 0.36
Compound (SMILES): Cc1cccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCc3ccc(Cl)cc3)cc2)c1
InChIKey: GOLLASATMMWVJK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 475.03, ALogP 6.23, HBA 2, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3cccnc3)c2)C2CC2)sc1-c1ccc[nH]1
InChIKey: AUONDPYVKRYHEX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 391.46, ALogP 3.12, HBA 7, HBD 2, PSA 105.72, QED 0.53
Compound (SMILES): O=C(c1c(F)cccc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-n2nccn2)c1
InChIKey: ZMLQNVCQIIPQLS-GOSISDBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 433.45, ALogP 2.07, HBA 8, HBD 0, PSA 90.96, QED 0.48
Compound (SMILES): FC(F)(F)Oc1cc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)ccn1
InChIKey: GCVBJPJNWNDMLJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5coc6ccccc56)coc4c3)cc2)CC1
InChIKey: IIEKSAPAOYUYQM-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 409.49, ALogP 5.66, HBA 5, HBD 0, PSA 45.65, QED 0.38
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cccs1
InChIKey: URCBDSWAOOULBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.52, ALogP 4.56, HBA 6, HBD 1, PSA 62.91, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O
InChIKey: QLGXNCRRTGQWPN-MLBDVJTGSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to N-terminal MDMX (23 to 111 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 1864.18
Compound (SMILES): Cc1c(Cl)cnc2sc3c(NCc4ccncc4)ncnc3c12
InChIKey: LZZSIYURKZGYFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 341.83, ALogP 4.21, HBA 6, HBD 1, PSA 63.59, QED 0.6
Compound (SMILES): FC(F)(F)Oc1ccnc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: YNSRSRMRZAVJDC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@]5(C)CCNC(=O)C5)c4)c(=O)n3c2)C1
InChIKey: RNNGOKAOZYGEFA-SSOJOUAXSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 501.55, ALogP 3.9, HBA 6, HBD 1, PSA 71.64, QED 0.59
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2ccccn2)cc1O
InChIKey: HUQXKMHJIYFFAD-DLBZAZTESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.42, ALogP 5.18, HBA 3, HBD 2, PSA 53.35, QED 0.77
Compound (SMILES): C=CCCN(C)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
InChIKey: VOWKNWCUXGNGFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.68, ALogP 5.46, HBA 8, HBD 2, PSA 87.55, QED 0.17
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: GHWWKCOVVBFNIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.45, ALogP 5.64, HBA 4, HBD 3, PSA 98.04, QED 0.41
Compound (SMILES): CCN(Cc1ccnc(NC)n1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C1CCCC1
InChIKey: VTHTXDAMYXQOHE-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.63, ALogP 5.04, HBA 5, HBD 1, PSA 78.43, QED 0.4
Compound (SMILES): Cl.O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1ccnn1
InChIKey: QCVWMQGZWWRXEL-HPNTXQQZSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]-AMPA from AMPA in rat cortical synaptosomes incubated for 30 mins by TopCount microplate scintillation counting method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 240.22, ALogP -1.03, HBA 6, HBD 3, PSA 117.34, QED 0.62
Compound (SMILES): Cc1ccc(C[C@@H](CO)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: MHGGQRXBUPJKFQ-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 385.51, ALogP 4.36, HBA 4, HBD 2, PSA 53.94, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3cc(F)ccc23)cc1
InChIKey: FISWKYBGGGMGBM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 464.57, ALogP 5.43, HBA 6, HBD 1, PSA 75.19, QED 0.39
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3c(F)cccc3F)cn2)c1
InChIKey: JCDXEOJNELHCTA-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 332.27, ALogP 2.22, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): O=C(c1ccc2c(c1)Nc1ccccc1S2)c1nc2ccccn2c1-c1ccccc1
InChIKey: VRHZPZJHWZVNES-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.51, ALogP 6.44, HBA 5, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): Cl.O=C(c1ccoc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: VRMYGKHKNQQYJS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 374.48, ALogP 4.63, HBA 3, HBD 0, PSA 36.69, QED 0.63
Compound (SMILES): CN1CCN(CCCCCN2c3cc(Cl)ccc3Sc3cccnc32)CC1.Cl.Cl
InChIKey: RFJLMZHFMDJXPN-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to recombinant His-tagged GRP75 (unknown origin) by MST assay
Measurement: Kd = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 403, ALogP 4.76, HBA 5, HBD 0, PSA 22.61, QED 0.65
Compound (SMILES): O=C(Cc1ccc(C2CC2)c(F)c1)N1CCN(c2ccc(Cl)nn2)CC1
InChIKey: GGZFNPBICDFCKG-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 374.85, ALogP 3.04, HBA 4, HBD 0, PSA 49.33, QED 0.82
Compound (SMILES): CS(=O)(=O)NCCCS(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: BVXBWOWAWBWCLT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.47, ALogP 0.8, HBA 8, HBD 2, PSA 141.91, QED 0.63
Compound (SMILES): CCN(CC1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIKey: OFDOZBJZBWIIFR-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 633.6, ALogP 7.06, HBA 5, HBD 0, PSA 87, QED 0.13
Compound (SMILES): CC(CCNC(=O)c1ccccc1)C(NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)C(=O)NO
InChIKey: DAWHPQGJJMGZKV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant human full-length ADAMTS7 truncated before the C-terminal PLAC domain using FAM-Glu-Ala-Ala-Ala-Arg-Ala-Glu-Ala-Ala-Ala-Lys-TAMRA as substrate measured after 24 hrs by FRET assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 564.04, ALogP 3.67, HBA 6, HBD 4, PSA 133.83, QED 0.2
Compound (SMILES): O=C(COCC1CCC1)NC12CC(NC(=O)COc3ccc(Cl)cc3)(C1)C2
InChIKey: SYTOAHKDJHMQPD-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 392.88, ALogP 2.44, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): CN(C)c1ccc(CNc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)cc1
InChIKey: GBXNOUKGRABTQF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 432.55, ALogP 4.38, HBA 6, HBD 1, PSA 75.19, QED 0.49
Compound (SMILES): CCC(C(=O)N(Cc1ccc(F)cc1)Cc1cc(NC(=O)C(C)C)ccc1N(C)C)c1ccccc1
InChIKey: BZMOOERTEVRSEC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 14650 nM (pChEMBL 4.829999923706055)
Descriptors: MW 489.64, ALogP 6.21, HBA 3, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): COc1ccc(CNCc2cccc(OCc3ccccc3)c2)cc1OC
InChIKey: HVMAAVIQHPHREI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 4.57, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): CC[C@@]1(c2cccc(NC(=O)c3cc(C)nc(C4CC4)n3)c2)CCNC(=O)O1
InChIKey: PVCBVOSRDBMIPM-NRFANRHFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.45, ALogP 3.65, HBA 5, HBD 2, PSA 93.21, QED 0.83
Compound (SMILES): C[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CC[C@H]3O)C[C@@H](N)[C@@H]1O
InChIKey: PTORCEYGCGXHDH-OVMXCRKPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 513.52, ALogP 2.94, HBA 7, HBD 4, PSA 124.6, QED 0.42
Compound (SMILES): CCOc1cc(CN2CCC(C)(CNc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: YQEPDBYQONRONU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 520.65, ALogP 6.7, HBA 5, HBD 2, PSA 71.03, QED 0.29
Compound (SMILES): Fc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: IOBVQZYGIUDBGU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.38, ALogP 5.15, HBA 4, HBD 1, PSA 50.95, QED 0.54
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/C(=O)OC)n[nH]1
InChIKey: YREFQGIFZLCUMC-RMKNXTFCSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.36, ALogP 1.93, HBA 5, HBD 2, PSA 93.31, QED 0.6
Compound (SMILES): Cc1nc(C)c(O)c(C(=O)NCC(=O)O)n1
InChIKey: HXKWBCRFXFVMTI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 225.2, ALogP -0.39, HBA 5, HBD 3, PSA 112.41, QED 0.65
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)cc1
InChIKey: TUBLOCULICQQDF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 418.52, ALogP 4.51, HBA 6, HBD 1, PSA 75.19, QED 0.51
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Sc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: DKZSLMUJNIBFIE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 472.53, ALogP 6.05, HBA 4, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): Cc1c(Cl)cnc2sc3c(N4CCCC4)ncnc3c12
InChIKey: YKHPXNDKXISIRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.81, ALogP 3.8, HBA 5, HBD 0, PSA 41.91, QED 0.69
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1Br
InChIKey: YIZTXJASFULJSI-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 468.42, ALogP 3.85, HBA 7, HBD 3, PSA 110, QED 0.59
Compound (SMILES): Cc1nc(N)c2c(C)nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c2n1
InChIKey: OQXJCVNEJSQUJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 6414 nM (pChEMBL 5.190000057220459)
Descriptors: MW 418.89, ALogP 4.02, HBA 8, HBD 1, PSA 100.33, QED 0.47
Compound (SMILES): CCOc1ccccc1-c1ncc(C(=O)NC/C=C/S(C)(=O)=O)o1
InChIKey: NAIVPSKWAQMSHJ-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.4, ALogP 2.03, HBA 6, HBD 1, PSA 98.5, QED 0.82
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1ccccc1F
InChIKey: ABKHRYFREHSRLU-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 463.56, ALogP 3.69, HBA 5, HBD 3, PSA 80.47, QED 0.5
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2cccnc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: KJOVBBYFILFNCE-QGZVFWFLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.99, ALogP 3.08, HBA 9, HBD 3, PSA 132.86, QED 0.55
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3cnccc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIKey: XJOYSQOHOUCXOA-VBKZILBWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.47, ALogP 2.67, HBA 5, HBD 2, PSA 118.28, QED 0.64
Compound (SMILES): CN(C)C(=O)/C(=C/c1ccc(Cl)cc1)CS(=O)(=O)CCC#N
InChIKey: UMHXZYCBKDUMSO-JLHYYAGUSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.83, ALogP 2.14, HBA 4, HBD 0, PSA 78.24, QED 0.74
Compound (SMILES): O=c1nc(NCc2ccc(F)cc2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: NVZSXAQKOWWTQC-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.42, ALogP 3.08, HBA 4, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): COc1ccc(C(=O)C(C)n2cncn2)c2cc(C3CC3)oc12
InChIKey: JONGTGGJZCVTPS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human N-terminal GST-tagged PDE4D7 (2 to 748 residues) expressed in baculovirus infected Sf9 insect cells using FAM-cyclic-3',5'-AMP as substrate measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 311.34, ALogP 3.35, HBA 6, HBD 0, PSA 70.15, QED 0.68
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)cc1
InChIKey: WROSVQPHVFFXAV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 7772 nM (pChEMBL 5.110000133514404)
Descriptors: MW 446.53, ALogP 4.15, HBA 6, HBD 1, PSA 92.26, QED 0.5
Compound (SMILES): CCN(CC)C1CCC(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)CC1
InChIKey: WHFVQLWCPUWARY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.62, ALogP 4.77, HBA 6, HBD 1, PSA 75.19, QED 0.56
Compound (SMILES): CCn1c(CN2NC(C)=CCC2=O)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WNQKSEZCOXIUBD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.56, ALogP 0.82, HBA 9, HBD 3, PSA 152.31, QED 0.48