lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: HXNZZHNYAXGYCA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal homogenate
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 331.46, ALogP 3.47, HBA 4, HBD 0, PSA 11.41, QED 0.84
Compound (SMILES): Nc1[nH]cnc2nnc(Nc3cccc(Cl)c3)c1-2
InChIKey: ZDNMTYMNWKRHQA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 260.69, ALogP 2.28, HBA 5, HBD 3, PSA 92.51, QED 0.66
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Nc4ccccc4)c23)c1
InChIKey: XCZCKVIRXXMKJC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 336.79, ALogP 4.49, HBA 5, HBD 3, PSA 78.52, QED 0.51
Compound (SMILES): Oc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: DVMBLTDKHALLLH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): Nc1nc2ccccc2n2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: ICVXFAOHTPSOBT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 293.29, ALogP 1.32, HBA 7, HBD 2, PSA 98.44, QED 0.55
Compound (SMILES): CCOc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: XXZPOZVQJVJPCR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 321.34, ALogP 2.01, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KHRCLUNNZRRZTF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): COc1ccc(-c2c(-c3ccccn3)nn3c2CCC3)cc1
InChIKey: SOAGPOPZDBBHMB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.35, ALogP 3.57, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4cc(Cl)ccc24)CCC3)n1
InChIKey: YESUBTROVJOXSV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 360.85, ALogP 5.07, HBA 4, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): Clc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: TWYFELLCKHAKCY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 346.82, ALogP 4.76, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)o2)CCNCC1
InChIKey: SAMLUEXYGUANPP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 436.53, ALogP 4.86, HBA 6, HBD 3, PSA 83.21, QED 0.53
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1
InChIKey: CQFMEEGANZACLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 326.4, ALogP 4.41, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): Clc1cccc(Nc2[nH]cnc3nnc(-c4ccccc4)c2-3)c1
InChIKey: JBHXXYIRQFVFOU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.77, ALogP 4.37, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): COc1ccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: KGHAUONMJSXUDW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.84, ALogP 4.37, HBA 6, HBD 3, PSA 87.75, QED 0.46
Compound (SMILES): C[Si](C)(C)c1ccccc1CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: VGIFLHFJUSALIL-OCVGTWLNSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: In vitro inhibition constant against rat small intestinal glucoamylase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 325.48
Compound (SMILES): CC(C)(C)[Si](C)(C)/C=C/CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: WASNYRFAHIVQBS-CCCOFDIUSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: In vitro inhibition constant against rat small intestinal glucoamylase
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 317.5
Compound (SMILES): OCc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1
InChIKey: IKTPHZYFGXICIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.34, ALogP 3.19, HBA 4, HBD 1, PSA 50.94, QED 0.81
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccn4)cc3)C2=O)c1
InChIKey: APOUXRBLXHMFLL-NRFANRHFSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 449.54, ALogP 2.11, HBA 5, HBD 3, PSA 129.24, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KHMNQJDESQDVPF-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 452.56, ALogP 1.08, HBA 5, HBD 4, PSA 138.75, QED 0.47
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CO2
InChIKey: FJMDSJZMGVIAPD-JLHYYAGUSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing RAR-gamma receptor
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.38, ALogP 4.62, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1(Cl)Cl
InChIKey: RNMKCDKJDCUKNL-AHTUAUCYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 437.45, ALogP 7.79, HBA 2, HBD 1, PSA 29.46, QED 0.28
Compound (SMILES): CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CS2)=C\C(=O)O
InChIKey: LWOPJLGICWVJGG-SEBRYRKESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing RAR-gamma receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.45, ALogP 5.06, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): COc1cccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: ASEKFENKLHTYMI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.84, ALogP 4.37, HBA 6, HBD 3, PSA 87.75, QED 0.46
Compound (SMILES): Clc1cccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: QFEGUXCVHFPAEW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 385.26, ALogP 5.02, HBA 5, HBD 3, PSA 78.52, QED 0.45
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: ZMGDSWCUJROUAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal homogenate
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 378.34, ALogP 3.7, HBA 4, HBD 0, PSA 11.41, QED 0.75
Compound (SMILES): CC(=O)Oc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: TZTWHGNQXQXGGR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membranes
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 336.31, ALogP 1.25, HBA 7, HBD 1, PSA 98.46, QED 0.44
Compound (SMILES): O=C(NNC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: NRILHXUEHSTWTI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.22, ALogP 1.26, HBA 5, HBD 2, PSA 114.48, QED 0.65
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIKey: OHQPQKOHTUXQLT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 525.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 378.48, ALogP 3.64, HBA 6, HBD 2, PSA 96.28, QED 0.55
Compound (SMILES): O=C1CCCN1CC#CCN1CCCCC1
InChIKey: BPXJOVJSPDSBSN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 220.32, ALogP 1.1, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@@H]1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CCCc1cc(C2CCCCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: PXPRUWKPZYWZRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activity in human Peroxisome proliferator activated receptor alpha-transactivation assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 465.59, ALogP 6.23, HBA 5, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): O=C(Nc1ccc(OCc2cccs2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: PDUCIFBCOYZPBK-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.29, ALogP 5.58, HBA 4, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): O=C(Nc1ccc(OCCc2ccsc2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: GNCFTXXWFFGTRC-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.32, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): c1ccc2nc3ccccc3nc2c1
InChIKey: PCNDJXKNXGMECE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): O=C(Nc1ccc(OCCc2cccs2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: GHBRLAHQWBZNKC-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.32, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOCCCOc1ccccc1
InChIKey: XOBIEFLAIPTPBM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 937.4 nM (pChEMBL 6.03000020980835)
Descriptors: MW 452.56, ALogP 3.89, HBA 8, HBD 2, PSA 114.74, QED 0.35
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCc2ccccc2Cl)c1O
InChIKey: SOENYCXOSGATJG-MKMNVTDBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.88, ALogP 3.88, HBA 5, HBD 2, PSA 96.34, QED 0.55
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCOCCCOc1ccccc1
InChIKey: JPRNWMXRFQENNV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 2191.7 nM (pChEMBL 5.659999847412109)
Descriptors: MW 438.53, ALogP 3.5, HBA 8, HBD 2, PSA 114.74, QED 0.39
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCOCCCOc3ccccc3)cc2)c(N)n1
InChIKey: GCDMUIJWDKAKCU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.5, ALogP 3.49, HBA 7, HBD 2, PSA 105.51, QED 0.44
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2)c1O
InChIKey: FOGXCBUSKWTDKV-NTUHNPAUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.4, ALogP 3.09, HBA 5, HBD 2, PSA 96.34, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(O)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: CMBPIMDJJHAVBX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 501.54, ALogP -0.41, HBA 9, HBD 3, PSA 162.78, QED 0.34
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1
InChIKey: QGCOTQUIEYWUEI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 770.1 nM (pChEMBL 6.110000133514404)
Descriptors: MW 394.48, ALogP 3.48, HBA 7, HBD 2, PSA 105.51, QED 0.51
Compound (SMILES): CCCCCOc1ccc(Cc2cnc(N)nc2N)cc1OCC
InChIKey: HXXIBONKYAMLRF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 901.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 330.43, ALogP 3.2, HBA 6, HBD 2, PSA 96.28, QED 0.69
Compound (SMILES): CCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: YMKBSXXJJIRYAG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 444.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 316.41, ALogP 2.81, HBA 6, HBD 2, PSA 96.28, QED 0.73
Compound (SMILES): CCCc1cc(C(=O)c2ccc(Cl)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: KNXZBQQFZRNCJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activity in human Peroxisome proliferator activated receptor alpha-transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 524.04, ALogP 6.4, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCCc3ccccc32)c1)c1ccccc1
InChIKey: FMHUWDDFCIGSCN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.42, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: BLPUOQGPBJPXRL-FNORWQNLSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 259.3, ALogP 2.44, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: CUGSTOYIMVAMHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSC2=NCCS2)c1O
InChIKey: AEZUIGRHDSRYGK-ONNFQVAWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 349.44, ALogP 2.13, HBA 7, HBD 2, PSA 108.7, QED 0.62
Compound (SMILES): CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC
InChIKey: DGOSGFYDFDYMCW-OEFRVDPMSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Activation of mouse TRPV4 W586A mutant expressed in HEK293 cells assessed as increase in intracellular calcium concentration
Measurement: EC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 672.94, ALogP 7.31, HBA 8, HBD 3, PSA 130.36, QED 0.07
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: DTXXSJZBSTYZKE-ZDQKKZTESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human Caco2 cells expressing lentiviral VDRE-luciferase vector assessed as VDRE-mediated transcriptional activity measured after 24 hrs by luciferase transcriptional reporter assay
Measurement: EC50 = 144.5 nM (pChEMBL 6.840000152587891)
Descriptors: MW 418.62, ALogP 4.69, HBA 4, HBD 3, PSA 69.92, QED 0.59
Compound (SMILES): c1ccc(-c2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIKey: WSTDGGDTEZNZHK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 289.38, ALogP 4.65, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CCCN(CCC)C1Cc2cc3nc(N)sc3cc2C1
InChIKey: REAPOTFJKWYQFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Effective concentration was determined as thymidine uptake in CHO-L6 cells transfected with the rat Dopamine receptor D2L by mitogenesis assay (intrinsic activity)
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 289.45, ALogP 3.47, HBA 4, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): c1cncc(-c2csc(-c3cccnc3)n2)c1
InChIKey: ITJUUTBLPGKSOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 305000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 239.3, ALogP 3.27, HBA 4, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CSc2ccccc2C(=O)O)c1O
InChIKey: BSYPGOABDXSGOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.4, ALogP 3.82, HBA 6, HBD 2, PSA 114.34, QED 0.59
Compound (SMILES): c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: NWGXQMVEYOMULC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCCN(CCC)C1Cc2ccc3nc(N)sc3c2C1
InChIKey: BAJOTSCRNKRKED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Effective concentration was determined as thymidine uptake in CHO-L6 cells transfected with the rat Dopamine receptor D2L by mitogenesis assay (intrinsic activity)
Measurement: EC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 289.45, ALogP 3.47, HBA 4, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccn2)c1O
InChIKey: ALDCNHLMTCRENB-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.39, ALogP 2.48, HBA 6, HBD 2, PSA 109.23, QED 0.47
Compound (SMILES): CN(C)CC1CC2c3cccnc3Cc3ccccc3N2O1
InChIKey: VPZDYZMLWKUTOB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 295.39, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: KQMSXVAVLCYBDG-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Dissociation constant for binding to Retinoic acid receptor alpha
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 386.51, ALogP 4.88, HBA 3, HBD 1, PSA 71.44, QED 0.82
Compound (SMILES): Cc1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: MJSSDXRYTKYCRW-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Dissociation constant for binding to Retinoic acid receptor alpha
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 354.52, ALogP 6.19, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2C(=O)O)c1O
InChIKey: HHSJLHLCRVVXSC-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.41, ALogP 2.78, HBA 6, HBD 3, PSA 133.64, QED 0.38
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CS(=O)(=O)c2ccc(C)cc2)c1O
InChIKey: OHHGMKTWWGWUJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.41, ALogP 3.11, HBA 6, HBD 1, PSA 111.18, QED 0.81
Compound (SMILES): Cc1cc(C=C(C#N)C#N)cc(O)c1O
InChIKey: NBBJLHJHLMMMKM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 200.2, ALogP 1.84, HBA 4, HBD 2, PSA 88.04, QED 0.53
Compound (SMILES): CC1=C2CCc3cc(Cl)ccc3N2CCC1=O
InChIKey: DWGUKGCMIQALCV-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 247.72, ALogP 3.34, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCOc1ccc(COc2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)cc1.[Li+]
InChIKey: SFLYBKKRJNHVFA-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 460.31, ALogP 5.92, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CCOc1cccc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)c1.[Li+]
InChIKey: HLAMDBZPMFQILR-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.29, ALogP 6.01, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)cs4)C3=O)cc2c1
InChIKey: AVFUAEDDAJCFDH-IBGZPJMESA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of N-terminus His6-tagged human kallikrein 6 expressed in baculovirus infected insect sf9 cells using Boc-Phe-Ser-Arg-AMC as substrate by fluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.57, ALogP 2.27, HBA 6, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): Cc1cc2c(cc1[S+]([O-])c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: OHQAFFBBAIJBPR-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Dissociation constant for binding to Retinoic acid receptor beta
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 370.51, ALogP 5.21, HBA 2, HBD 1, PSA 60.36, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-c2ccsc2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: FWOGBIZBFRQWMB-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.26, ALogP 5.67, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): CC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: JUGOREOARAHOCO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Activation of M3-ACh receptor-FLASH/CFP expressed in HEK293 cells assessed as FRET signal
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): c1ccc(-c2nc(NCc3cccs3)c3ccccc3n2)cc1
InChIKey: FVIAQILFHHNFFE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3cc(Cl)ccc3s2)c1O
InChIKey: GGFWNDJYHSAUAY-NYYWCZLTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor (EGFR)
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 431.93, ALogP 4.35, HBA 7, HBD 2, PSA 109.23, QED 0.34
Compound (SMILES): O=C(Nc1ccc(-c2ccco2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: HHKGBYKROYDJHE-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.2, ALogP 5.2, HBA 3, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): CSCCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)[O-])c1.[Li+]
InChIKey: CVVDSUXIJBTSAP-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.28, ALogP 4.69, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCc2ccccc2)c1O
InChIKey: KQOKTNOLEYYOGF-VIZOYTHASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.43, ALogP 3.23, HBA 5, HBD 2, PSA 96.34, QED 0.59
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(CSCc2ccccc2)c1)C(N)=O
InChIKey: JPNQHDIBDBJKGZ-MKMNVTDBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 340.4, ALogP 2.92, HBA 5, HBD 3, PSA 107.34, QED 0.43
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2NC(C)=O)c1O
InChIKey: LGSDRHSXDZDRLH-VGOFMYFVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 397.46, ALogP 3.04, HBA 6, HBD 3, PSA 125.44, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3(CN(S(=O)(=O)c4ccc(OC)cc4)C2C(=O)NO)SCCCS3)cc1
InChIKey: XWGUPBCCRWJAMM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 589.74, ALogP 1.8, HBA 10, HBD 2, PSA 142.55, QED 0.36
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O
InChIKey: KXDONFLNGBQLTN-WUXMJOGZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.48, ALogP 3.7, HBA 7, HBD 2, PSA 109.23, QED 0.37
Compound (SMILES): CCCc1cc(OC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: GYMUSJRQCDBZCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activity of compound in human Peroxisome proliferator activated receptor alpha-transactivation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 483.63, ALogP 6.22, HBA 6, HBD 1, PSA 73.86, QED 0.38
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: OZZBRLWUSGYQBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activity in human Peroxisome proliferator activated receptor alpha-transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 489.59, ALogP 5.74, HBA 6, HBD 1, PSA 81.7, QED 0.27
Compound (SMILES): c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: XITKIGBKTNSGCP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1c(I)cc(Cc2cnc(N)nc2N)cc1I
InChIKey: HOVOAFDUGCCWRG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 482.06, ALogP 2.45, HBA 5, HBD 2, PSA 87.05, QED 0.66
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
InChIKey: ULSDMUVEXKOYBU-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta using rabbit saphenous vein assay.
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 287.36, ALogP 1.92, HBA 3, HBD 2, PSA 57.36, QED 0.88
Compound (SMILES): Nc1ncc(Cc2cc(I)c(O)c(I)c2)c(N)n1
InChIKey: JQMFUPURXULSDT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 468.04, ALogP 2.15, HBA 5, HBD 3, PSA 98.05, QED 0.59
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccncc3N2O1
InChIKey: QQWLSTBNUSPPGV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 295.39, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2[nH]c3ccccc3c21
InChIKey: OZMFVKDFRHXPOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.49, ALogP 4.65, HBA 3, HBD 1, PSA 53.17, QED 0.64
Compound (SMILES): C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: WVVSZNPYNCNODU-XTQGRXLLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.41, ALogP 1.53, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): Cc1ccc2[nH]cc(CCN)c2c1
InChIKey: PYOUAIQXJALPKW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 174.25, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OCCCC)cc3)C2C(=O)NO)cc1
InChIKey: NWAZOLPVSMLDTN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 597.76, ALogP 3.6, HBA 8, HBD 2, PSA 142.55, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: BCWUIVYEXBBRHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 485.54, ALogP 0.62, HBA 8, HBD 2, PSA 142.55, QED 0.43
Compound (SMILES): CCCN(CCC)C1COc2ccc3nc(N)sc3c2C1
InChIKey: DSJQTHADLDMTRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Effective concentration was determined as thymidine uptake in CHO-L6 cells transfected with the rat Dopamine receptor D2L by mitogenesis assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 305.45, ALogP 3.3, HBA 5, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: YGGASQPEKIGCKJ-DUXPYHPUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.28, ALogP 1.29, HBA 4, HBD 0, PSA 48, QED 0.75
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3[nH]2)c1O
InChIKey: KDPPKUHLJVHJSQ-WUXMJOGZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 380.43, ALogP 2.96, HBA 6, HBD 3, PSA 125.02, QED 0.34
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3o2)c1O
InChIKey: DAXNLYJBKOOJIV-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 381.41, ALogP 3.23, HBA 7, HBD 2, PSA 122.37, QED 0.38
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(C)cc2)c1O
InChIKey: PIEHGIDXVHAXHW-VGOFMYFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 354.43, ALogP 3.39, HBA 5, HBD 2, PSA 96.34, QED 0.47
Compound (SMILES): c1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: JDMNBLHGHILQCV-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1
InChIKey: CEHQLKSLMFIHBF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP-stimulated phosphodiesterase 2 of porcine coronary arteries
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.81, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(C)cc4)ccc3N2CCC1=O
InChIKey: GVRAYSMKJYQJNC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.41, ALogP 4.21, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: GEOLEPILSGYBKH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 391.42, ALogP 3.69, HBA 6, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: ZAYWFUSENFQTME-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat tissue homogenate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 408.37, ALogP 3.07, HBA 5, HBD 1, PSA 31.64, QED 0.85
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1
InChIKey: XLKHCIUFNPNLIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.21, ALogP 4.15, HBA 2, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: PHGLWACKDGVPPP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat tissue homogenate
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 392.37, ALogP 4.09, HBA 4, HBD 0, PSA 11.41, QED 0.76
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
InChIKey: YQYYTNCSSDRJHZ-IBGZPJMESA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Compound was evaluated for the inhibition of activated protein C (aPC)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 472.59, ALogP 2.62, HBA 6, HBD 2, PSA 116.79, QED 0.4
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity which represents concentration giving half-maximal inhibition of [3H]spiperone (Dopamine receptor D2) binding to rat tissue homogenate
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2c1
InChIKey: BKODMNIABFWKMF-NRFANRHFSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.55, ALogP 1.79, HBA 6, HBD 4, PSA 151.6, QED 0.24
Compound (SMILES): Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: BZBZJCKGVWMYNE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 322.28, ALogP 1.52, HBA 8, HBD 1, PSA 121.35, QED 0.44
Compound (SMILES): Sc1ccc(Cl)cc1
InChIKey: VZXOZSQDJJNBRC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 S167A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 144.63, ALogP 2.63, HBA 1, HBD 1, PSA 0, QED 0.53
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccccc32)CC1
InChIKey: PUSGNVOFKAPWQM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: pKi value for Dopamine receptor D1 binding site
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 299.44, ALogP 2.94, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CN1CCN(c2ccc3c(n2)nc(-c2ccc(F)cc2)n3-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: BARFMAOTOPEJFY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 472.57, ALogP 4.12, HBA 8, HBD 1, PSA 75, QED 0.47
Compound (SMILES): COc1ccc(C(=O)O)cc1OC
InChIKey: DAUAQNGYDSHRET-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 182.17, ALogP 1.4, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CN1CCC(O)(c2cn(-c3ccnc(NC4CCCC4)n3)c(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: NTPLIHVIDFWRGV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 486.54, ALogP 4.62, HBA 7, HBD 2, PSA 79.1, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3c([nH]c4ccccc34)C2)CC1
InChIKey: IHQJQJGQVPNKSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was measured for the inhibition of [3H]ketanserin binding to rat frontal cortex membrane (5-HT2A receptor)
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.5, ALogP 3.74, HBA 4, HBD 1, PSA 48.57, QED 0.74
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: NPZOIISFQXTCQN-KDOFPFPSSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 407.29, ALogP 3.53, HBA 4, HBD 4, PSA 115.06, QED 0.39