lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: HDQZPFYSPXWUDT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 385.54, ALogP 5.82, HBA 4, HBD 0, PSA 29.02, QED 0.44
Compound (SMILES): CN(C)c1ccc2cc(S(=O)(=O)O)cc(O)c2c1
InChIKey: LRPIENHBUQIGPP-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  89990 nM (pChEMBL 4.046000003814697)
Descriptors: MW 267.31, ALogP 1.86, HBA 4, HBD 2, PSA 77.84, QED 0.81
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(F)c(Cl)c1
InChIKey: KNZIUIOSXDGDAP-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.72, ALogP 3.84, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCOC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(Cl)cc2O1
InChIKey: HAURKXAZNFVGAW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.01, ALogP 3.88, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N1CCOCC1
InChIKey: LNEPMZDEABTAPY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 428.5, ALogP 4.36, HBA 8, HBD 2, PSA 84.43, QED 0.47
Compound (SMILES): Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1
InChIKey: YVPGZQLRPAGKLA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 414.47, ALogP 3.75, HBA 5, HBD 2, PSA 103.14, QED 0.48
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIKey: QSDGMDKMSSYMKU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 403.44, ALogP 2.23, HBA 6, HBD 3, PSA 101.16, QED 0.61
Compound (SMILES): Cc1c2c(n3c1CCCN1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: WQTXERXALASGRT-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by HT patch clamp assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 434.58, ALogP 3.86, HBA 5, HBD 2, PSA 80.36, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIKey: XIPYKUQAZQIESI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 449.84, ALogP 2.77, HBA 6, HBD 2, PSA 93.45, QED 0.58
Compound (SMILES): CC1=C(C(=O)OCCO)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: XERLAFZWYABQAT-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.4, ALogP 3.66, HBA 5, HBD 2, PSA 102.66, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCOCC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: RTARVPHTCQRSDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 498.97, ALogP 4.73, HBA 6, HBD 1, PSA 84.42, QED 0.4
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2ccsc2C(=O)O)c(=O)c2cscc21)C(=O)O
InChIKey: LSNSPQPOGKSTHQ-VIFPVBQESA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat GluK2 expressed in Sf9 cells
Measurement: Ki = 98950 nM (pChEMBL 4)
Descriptors: MW 395.42, ALogP 0.44, HBA 9, HBD 3, PSA 144.62, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccccc2)cc1
InChIKey: BJWZXDNEKWSGQH-RUZDIDTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 527.65, ALogP 4.12, HBA 7, HBD 0, PSA 91.46, QED 0.36
Compound (SMILES): O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2c(c1)OCO2
InChIKey: ZDINVWCJHPMIKS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 307.31, ALogP 2.41, HBA 5, HBD 1, PSA 72.28, QED 0.94
Compound (SMILES): Nc1ncc2c(n1)-c1ccccc1[C@H](c1ccccc1)C2
InChIKey: BMOQBIIJPJVMDI-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant His6-tagged FGFR2 (unknown origin) expressed in Escherichia coli BL21(DE3)-RILP using peptidic substrate by ELISA
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 273.34, ALogP 3.41, HBA 3, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): Nc1nc2sc3cccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)c3c2c(=O)[nH]1
InChIKey: QPDXRVRRCIFNSL-HNNXBMFYSA-N
Target: Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) (SINGLE PROTEIN), Escherichia coli
UniProt: E2QDN0
Assay: Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 507.53, ALogP 2.61, HBA 8, HBD 5, PSA 178.71, QED 0.24
Compound (SMILES): Nc1nc2sc3cccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)c3c2c(=O)[nH]1
InChIKey: GLRZVZIDWYADTN-AWEZNQCLSA-N
Target: Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) (SINGLE PROTEIN), Escherichia coli
UniProt: E2QDN0
Assay: Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 495.52, ALogP 2.38, HBA 8, HBD 6, PSA 187.5, QED 0.2
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2[nH]nc(C(C)C)c2n1
InChIKey: AOPRHEOJTUWSAR-CQSZACIVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p35
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.46, ALogP 3.27, HBA 6, HBD 4, PSA 98.75, QED 0.5
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: FEOIBPWKGPFSTB-NDEPHWFRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.54, ALogP 3.61, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: LMMCCCKILDSFAH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.39, ALogP 1.43, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(S(C)(=O)=O)s1
InChIKey: QFHBCQAIZQPRLF-SJFSSXKUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by cell based assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 562.67, ALogP 1.04, HBA 11, HBD 4, PSA 166.75, QED 0.3
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
InChIKey: WVXNSAVVKYZVOE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 553.6, ALogP 6.05, HBA 7, HBD 3, PSA 123.06, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1
InChIKey: QHLVBNKYJGBCQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) in presence of [gamma-33P]ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.53, ALogP 1.92, HBA 10, HBD 3, PSA 134.66, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc3c(c2)C[C@@H](C(=O)O)NC3)n1
InChIKey: CMUVVEBHULJOFP-SFHVURJKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 T315I mutant (229 to 499 residues) using ABLtide as substrate preincubated for 2 hrs followed by ATP addition and measured every 2 mins for 2.5 hrs by spectrophotometric analysis
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 502.4, ALogP 5.22, HBA 5, HBD 4, PSA 108.28, QED 0.39
Compound (SMILES): Cc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1)C(C)C
InChIKey: AAXNCGQOXAXDOW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.65, ALogP 3.81, HBA 9, HBD 2, PSA 107.89, QED 0.47
Compound (SMILES): Cn1c(=S)n(CCSc2nc3ccccc3[nH]2)c2ccccc21
InChIKey: KDPSGIFCBZTBEZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of first bromodomain of BRD2 (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.48, ALogP 4.38, HBA 5, HBD 1, PSA 38.54, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(C(=O)OCCCCO[N+](=O)[O-])c2)s1
InChIKey: QCXYDHYYUCXOLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.49, ALogP 0.13, HBA 12, HBD 2, PSA 210.78, QED 0.19
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C
InChIKey: PUHJHZQYIBJCSQ-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 386.37, ALogP -1.74, HBA 11, HBD 1, PSA 134.5, QED 0.44
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: CUCVTDOXQYMYKL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 357.29, ALogP 4.31, HBA 5, HBD 1, PSA 55.11, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1
InChIKey: QZIFPRRIFLBFHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 344.78, ALogP 0.32, HBA 8, HBD 4, PSA 143.12, QED 0.59
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
InChIKey: KEPIKAFUZRKZMT-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of AMCase in BALB/c mouse lung homogenate using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 400.4, ALogP -1.73, HBA 12, HBD 0, PSA 123.64, QED 0.4
Compound (SMILES): COC(=O)CNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UKXSOQVHRHLCDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 372.79, ALogP 0.5, HBA 9, HBD 3, PSA 149.19, QED 0.62
Compound (SMILES): CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: KDGFLJKFZUIJMX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK G1269A mutant expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 482.63, ALogP 4.77, HBA 5, HBD 1, PSA 72.36, QED 0.58
Compound (SMILES): CC(F)(F)CNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1
InChIKey: RIVRSBWWXQQZLY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 512.35, ALogP 3.99, HBA 7, HBD 2, PSA 111.19, QED 0.5
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccc1
InChIKey: KASWEFFYPLWMCM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 291.31, ALogP 2.69, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CNc1nccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)n1
InChIKey: MKSQDWBNZVGINB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 404.47, ALogP 3.12, HBA 6, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): COc1ccnc(CCc2nc3cccnc3[nH]2)c1
InChIKey: YBOCDKFRGBOOFO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS transfected in baculovirus infected Sf9 cells assessed as reduction of [3H]L-arginine conversion to [3H]L-citrulline by scintillation counter analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 254.29, ALogP 2.15, HBA 4, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12
InChIKey: GKQIKYWYJQQLLD-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 463.44, ALogP 3.89, HBA 5, HBD 0, PSA 87.65, QED 0.55
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: YMSLYTIPSGCZRM-DSPLJNTKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 589.86
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1
InChIKey: WFOVEDJTASPCIR-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant expressed in Baculovirus expression system assessed as decrease in phosphorylation of urea-washed bovine rod outer segments preincubated for 30 mins followed by ATP addition and light exposure measured after 5 to 10 mins by SDS-PAGE analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 466.47, ALogP 4.44, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): CCCn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccncn1
InChIKey: VWBSMGFTNCQOMB-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.49, ALogP 3.97, HBA 7, HBD 2, PSA 97.62, QED 0.39
Compound (SMILES): C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JNGVJMBLXIUVRD-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 389.33, ALogP 3.22, HBA 5, HBD 2, PSA 106.14, QED 0.82
Compound (SMILES): O=C(O)c1cc2cc(Br)ccc2o1
InChIKey: QKUWZCOVKRUXKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 241.04, ALogP 2.89, HBA 2, HBD 1, PSA 50.44, QED 0.83
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)OCc1ccccc1
InChIKey: TUWDLUFFAHHNEF-QHCPKHFHSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 expressed in Escherichia coli by isothermal colorimetric analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.48, ALogP 4.35, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): CNC(=O)Nc1cc(OC)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1
InChIKey: ISWOCAVPQAAWOZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 457.53, ALogP 1.91, HBA 8, HBD 4, PSA 147.75, QED 0.47
Compound (SMILES): Cc1ccc(OCCn2c(SCCOc3ccccc3)nc3ccccc32)cc1
InChIKey: PNCBJXVNIRRHJP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 5.59, HBA 5, HBD 0, PSA 36.28, QED 0.27
Compound (SMILES): Cc1ccc(OCCn2c(SCCC(=O)O)nc3ccccc32)cc1
InChIKey: KGCGDYADLNUQIH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.99, HBA 5, HBD 1, PSA 64.35, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2nccs2)n(-c2ccc(CC(=O)O)cc2)n1
InChIKey: RBPOVRMRESQJOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 using GST-tagged ATF2 as substrate after 90 mins by HTRF assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 399.48, ALogP 3.9, HBA 6, HBD 3, PSA 109.14, QED 0.6
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3ccncc3)cs2)cc1
InChIKey: DZVQBRGQNWDWIG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.63, ALogP 5.73, HBA 7, HBD 2, PSA 93.96, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccccc3)cs2)n(-c2ccc(CC(=O)O)cc2)n1
InChIKey: QUOWKTGPIJLRIN-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 533.65, ALogP 5.66, HBA 7, HBD 3, PSA 118.37, QED 0.23
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1
InChIKey: YHFISDMDEBLKPE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 355.47, ALogP 4.58, HBA 5, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O
InChIKey: DTGFDMHLQGULMA-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins by TR-FRET assay
Measurement: Ki > 23200 nM (pChEMBL 4.635000228881836)
Descriptors: MW 297.74, ALogP 4.56, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): OC(CNCC1CCCO1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: VWROENVTHCVTHF-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 393.31, ALogP 4.23, HBA 4, HBD 2, PSA 46.42, QED 0.66
Compound (SMILES): CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C
InChIKey: XLMALTXPSGQGBX-PGRDOPGGSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(N[C@@H](c1ccccc1)[C@@H]1CCCCN1)c1cccc(C(F)(F)F)c1Cl
InChIKey: MEZRZVWPLXVLSO-WMZOPIPTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake preincubated for 1 mins measured after 2 hrs by liquid scintillation counting
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 396.84, ALogP 4.97, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: SKDSRJRRAQLUPP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 394.51, ALogP 3.61, HBA 8, HBD 2, PSA 87.03, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: TVWNOPFEOFGKFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D2L receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 481.64, ALogP 5.1, HBA 5, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): ClC1(CNc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: JCHPURCMHDZKSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 314.86, ALogP 4.37, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: OJFSXZCBGQGRNV-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): CC(C)Nc1ncccn1
InChIKey: FTCYIGBVOHNHCD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 137.19, ALogP 1.3, HBA 3, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): Cc1cc(C)c(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(C)c1
InChIKey: LJTBNVYDZMFJCS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.58, ALogP 5.67, HBA 6, HBD 0, PSA 43.6, QED 0.39
Compound (SMILES): N#Cc1ccc(C(=O)Nc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: LVJUNJNVHKIBBX-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.84, ALogP 4.86, HBA 4, HBD 1, PSA 70.71, QED 0.54
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OCC(=O)N1CCOCC1
InChIKey: RQBQDQGFRYROBZ-DJKKODMXSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.36, ALogP 0.41, HBA 8, HBD 0, PSA 91.07, QED 0.7
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: YIPZYDFQDUYJAT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.51, ALogP 3.74, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: VBSRNSRTPOKNTP-FYJGNVAPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.43, ALogP 3.14, HBA 7, HBD 2, PSA 143.91, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1
InChIKey: QEPYOKSJCBJNGB-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 430.52, ALogP 2.05, HBA 8, HBD 2, PSA 132.86, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VJPQXXSBUBPQDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 374.47, ALogP 1.68, HBA 4, HBD 2, PSA 95.74, QED 0.85
Compound (SMILES): CN(C)c1ccc2cc(S(=O)(=O)O)cc(O)c2c1
InChIKey: LRPIENHBUQIGPP-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  42950 nM (pChEMBL 4.367000102996826)
Descriptors: MW 267.31, ALogP 1.86, HBA 4, HBD 2, PSA 77.84, QED 0.81
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(F)c(Cl)c1
InChIKey: KNZIUIOSXDGDAP-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 279.72, ALogP 3.84, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIKey: QSDGMDKMSSYMKU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.44, ALogP 2.23, HBA 6, HBD 3, PSA 101.16, QED 0.61
Compound (SMILES): Cc1c2c(n3c1CCCN1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: WQTXERXALASGRT-GOSISDBHSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 434.58, ALogP 3.86, HBA 5, HBD 2, PSA 80.36, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIKey: XIPYKUQAZQIESI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase-dependent HSP-27 phosphorylation in human U937 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.84, ALogP 2.77, HBA 6, HBD 2, PSA 93.45, QED 0.58
Compound (SMILES): CC1=C(C(=O)OCCO)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: XERLAFZWYABQAT-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.4, ALogP 3.66, HBA 5, HBD 2, PSA 102.66, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCOCC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: RTARVPHTCQRSDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.97, ALogP 4.73, HBA 6, HBD 1, PSA 84.42, QED 0.4
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2ccsc2C(=O)O)c(=O)c2cscc21)C(=O)O
InChIKey: LSNSPQPOGKSTHQ-VIFPVBQESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat GluK1 expressed in Sf9 cells
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.42, ALogP 0.44, HBA 9, HBD 3, PSA 144.62, QED 0.55
Compound (SMILES): Nc1nc2sc3cccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)c3c2c(=O)[nH]1
InChIKey: QPDXRVRRCIFNSL-HNNXBMFYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 507.53, ALogP 2.61, HBA 8, HBD 5, PSA 178.71, QED 0.24
Compound (SMILES): Nc1nc2sc3cccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)c3c2c(=O)[nH]1
InChIKey: GLRZVZIDWYADTN-AWEZNQCLSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.52, ALogP 2.38, HBA 8, HBD 6, PSA 187.5, QED 0.2
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2[nH]nc(C(C)C)c2n1
InChIKey: AOPRHEOJTUWSAR-CQSZACIVSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant CDK7/cyclin H/MAT1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.46, ALogP 3.27, HBA 6, HBD 4, PSA 98.75, QED 0.5
Compound (SMILES): CNS(=O)(=O)c1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: LMMCCCKILDSFAH-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Binding affinity to human low affinity melatonin (MT3) site of quinone reductase 2
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 306.39, ALogP 1.43, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
InChIKey: WVXNSAVVKYZVOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human N-terminal his tagged native ABL1 (229 to 499 residues) expressed in Sf9 cells using ABLtide as substrate preincubated for 2 hrs followed by ATP addition and measured every 2 mins for 2.5 hrs by spectrophotometric analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 553.6, ALogP 6.05, HBA 7, HBD 3, PSA 123.06, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1
InChIKey: QHLVBNKYJGBCQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR1 (unknown origin) in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.53, ALogP 1.92, HBA 10, HBD 3, PSA 134.66, QED 0.42
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(C(=O)OCCCCO[N+](=O)[O-])c2)s1
InChIKey: QCXYDHYYUCXOLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by CO2 hydration assay
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 481.49, ALogP 0.13, HBA 12, HBD 2, PSA 210.78, QED 0.19
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C
InChIKey: PUHJHZQYIBJCSQ-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.37, ALogP -1.74, HBA 11, HBD 1, PSA 134.5, QED 0.44
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: CUCVTDOXQYMYKL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Binding affinity to Plasmodium falciparum DHODH by isothermal titration calorimetry
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 357.29, ALogP 4.31, HBA 5, HBD 1, PSA 55.11, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1
InChIKey: QZIFPRRIFLBFHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 344.78, ALogP 0.32, HBA 8, HBD 4, PSA 143.12, QED 0.59
Compound (SMILES): COC(=O)CNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UKXSOQVHRHLCDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 372.79, ALogP 0.5, HBA 9, HBD 3, PSA 149.19, QED 0.62
Compound (SMILES): CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: KDGFLJKFZUIJMX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 482.63, ALogP 4.77, HBA 5, HBD 1, PSA 72.36, QED 0.58
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccc1
InChIKey: KASWEFFYPLWMCM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 291.31, ALogP 2.69, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CNc1nccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)n1
InChIKey: MKSQDWBNZVGINB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.47, ALogP 3.12, HBA 6, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): COc1ccnc(CCc2nc3cccnc3[nH]2)c1
InChIKey: YBOCDKFRGBOOFO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 254.29, ALogP 2.15, HBA 4, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12
InChIKey: GKQIKYWYJQQLLD-ZDUSSCGKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 463.44, ALogP 3.89, HBA 5, HBD 0, PSA 87.65, QED 0.55
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: YMSLYTIPSGCZRM-DSPLJNTKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 589.86
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1
InChIKey: WFOVEDJTASPCIR-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.47, ALogP 4.44, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): CCCn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccncn1
InChIKey: VWBSMGFTNCQOMB-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.49, ALogP 3.97, HBA 7, HBD 2, PSA 97.62, QED 0.39
Compound (SMILES): C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JNGVJMBLXIUVRD-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 389.33, ALogP 3.22, HBA 5, HBD 2, PSA 106.14, QED 0.82
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)OCc1ccccc1
InChIKey: TUWDLUFFAHHNEF-QHCPKHFHSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 expressed in Escherichia coli by isothermal colorimetric analysis
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.48, ALogP 4.35, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): CNC(=O)Nc1cc(OC)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1
InChIKey: ISWOCAVPQAAWOZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 457.53, ALogP 1.91, HBA 8, HBD 4, PSA 147.75, QED 0.47
Compound (SMILES): Cc1ccc(OCCn2c(SCCOc3ccccc3)nc3ccccc32)cc1
InChIKey: PNCBJXVNIRRHJP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of 5-iodoacetamidofluorescein labeled SRC23 peptide CKENALLRYLLDKDD human androgen receptor AF2 site expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.54, ALogP 5.59, HBA 5, HBD 0, PSA 36.28, QED 0.27
Compound (SMILES): Cc1ccc(OCCn2c(SCCC(=O)O)nc3ccccc32)cc1
InChIKey: KGCGDYADLNUQIH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of 5-iodoacetamidofluorescein labeled SRC23 peptide CKENALLRYLLDKDD human androgen receptor AF2 site expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.45, ALogP 3.99, HBA 5, HBD 1, PSA 64.35, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2nccs2)n(-c2ccc(CC(=O)O)cc2)n1
InChIKey: RBPOVRMRESQJOZ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 399.48, ALogP 3.9, HBA 6, HBD 3, PSA 109.14, QED 0.6
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3ccncc3)cs2)cc1
InChIKey: DZVQBRGQNWDWIG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.63, ALogP 5.73, HBA 7, HBD 2, PSA 93.96, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccccc3)cs2)n(-c2ccc(CC(=O)O)cc2)n1
InChIKey: QUOWKTGPIJLRIN-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 533.65, ALogP 5.66, HBA 7, HBD 3, PSA 118.37, QED 0.23
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1
InChIKey: YHFISDMDEBLKPE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 355.47, ALogP 4.58, HBA 5, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O
InChIKey: DTGFDMHLQGULMA-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 297.74, ALogP 4.56, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): OC(CNCC1CCCO1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: VWROENVTHCVTHF-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 393.31, ALogP 4.23, HBA 4, HBD 2, PSA 46.42, QED 0.66
Compound (SMILES): CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C
InChIKey: XLMALTXPSGQGBX-PGRDOPGGSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: SKDSRJRRAQLUPP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 394.51, ALogP 3.61, HBA 8, HBD 2, PSA 87.03, QED 0.54