lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21
InChIKey: SCFTWYRRDFJRSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3O)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: XXSQNJQHHHVCBG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.18
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIKey: DCKMTGBFLNPJPS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3OC(F)(F)F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZQXWSHOYNMQRDD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.69, ALogP 6.57, HBA 10, HBD 1, PSA 84.87, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: CVMUHXWSBHMVGZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 541.68, ALogP 5.72, HBA 9, HBD 0, PSA 72.84, QED 0.22
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZIJIMHMKDXTURQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 512.64, ALogP 6.57, HBA 8, HBD 0, PSA 69.6, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3F)c2cc1OCCCN1CCN(C)CC1
InChIKey: IPIWNOAWKGRYOY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: HFNHAPQMXICKCF-USJMABIRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at urotensin 2 receptor (unknown origin) expressed in HEK293 cells co-expressing Gq-polycistronic BRET biosensor assessed as induction of Gq activation measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1388.59
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: SRNHAKVSFVSSPN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1ccc2nc(-c3ccc(Nc4ncnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)cc3)sc2c1
InChIKey: MOQBNQNUPNPLCH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: OZWMSXPIQVMFDE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 540.69, ALogP 5.68, HBA 9, HBD 1, PSA 75.64, QED 0.24
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: CYXVEZJWVJIFPJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: DIOOREPVPOCQKL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZEXJBANGHOAHDZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: DWCZEZXJZXJTHE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 540.69, ALogP 5.68, HBA 9, HBD 1, PSA 75.64, QED 0.24
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: MZWALFBOTNMRTP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 554.72, ALogP 5.98, HBA 9, HBD 1, PSA 75.64, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: ZGTHJDQZGGIPLL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(F)cc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: KBJCTAIADOTYHC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5cc(Cl)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: WCRYRBRNFCXTTR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: AXMDZPQSJQHLHJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.69, ALogP 6.69, HBA 9, HBD 1, PSA 75.64, QED 0.19
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NQHMMDRPRXVCLT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: UJBJAMOSBBJZBK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OCCCN1CCN(C)CC1
InChIKey: DXQXEQLCDPJFHI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.72, ALogP 5.98, HBA 9, HBD 1, PSA 75.64, QED 0.22
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZUXFIRWLAQBCCS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(Cl)cc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: WMBJPWPAQLGSFL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(Cl)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NACVPONJWZPHAP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: PIQNNSKBFMKWGB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 608.69, ALogP 6.69, HBA 9, HBD 1, PSA 75.64, QED 0.19
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(Cl)cc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: WZTHBTBWYVSGPF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.13, ALogP 6.47, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(N(C)c3ccc(-c4nc5ccccc5s4)c(OC)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NSXLLHJZQNFGCH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.75, ALogP 5.71, HBA 10, HBD 0, PSA 76.08, QED 0.19
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3O)c2cc1OCCCN1CCN(C)CC1
InChIKey: DPYASQWYHILTBI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.18
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OC)c(OCCCN3CCN(C)CC3)cc12
InChIKey: FLGQTDLHJSQLIG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: KHEXPUZMPCBDCB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3C)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: SSHDKAJDJAVHAF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 554.72, ALogP 5.98, HBA 9, HBD 1, PSA 75.64, QED 0.22
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: RGGYJEYZTPRESN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.67, ALogP 5.86, HBA 9, HBD 0, PSA 72.84, QED 0.21
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCc1ccc2ccccc2c1
InChIKey: IWLZOZCKKUEBQR-MDZDMXLPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 398.46, ALogP 4.8, HBA 4, HBD 1, PSA 64.35, QED 0.43
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: BAXFMLZOUPMNQW-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 398.46, ALogP 4.8, HBA 4, HBD 1, PSA 64.35, QED 0.43
Compound (SMILES): O=C(O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: SREGRCFSXVBPIJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.48, ALogP 4.72, HBA 4, HBD 1, PSA 64.35, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1F
InChIKey: DWIRVJIYXZLKBW-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.71, ALogP 4.43, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CC(=O)c2cc(Cl)ccc2O)cc1
InChIKey: BGEULKLIKKJDIZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.81, ALogP 4.8, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: LPMUIPFHMOGKEV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.42, ALogP 2.36, HBA 6, HBD 1, PSA 104.22, QED 0.81
Compound (SMILES): COc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)nc2c1
InChIKey: DFAPSRVPHLAGPM-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.46, ALogP 4.42, HBA 6, HBD 0, PSA 79.11, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2
InChIKey: PDSVCVIYQCAHPK-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.84, ALogP 4.99, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: MWQWZIWMSWUMLW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.42, ALogP 4.29, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): Cc1ccc2nc(C)cc(Nc3cccc(C(F)(F)F)c3)c2c1.Cl
InChIKey: KHVHAQIJCRZTCR-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.33, ALogP 5.61, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): COc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1
InChIKey: VSTQHVUEYSKIPX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 36588.1 nM (pChEMBL 4.440000057220459)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): CC(C)OCc1cc(CN2CCN(c3cccc(Cl)c3)CC2)c(O)c2ncccc12
InChIKey: IENYQAIEIIEHTE-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.96, ALogP 4.84, HBA 5, HBD 1, PSA 48.83, QED 0.61
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12
InChIKey: HUNTUYGOSLDWGM-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.58, ALogP 5.35, HBA 5, HBD 1, PSA 49.64, QED 0.4
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.Cl
InChIKey: OMULIADPFGXXQF-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: OAMVIBKEICGPKK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)ccc4O)CC3)ccc21.O=C(O)C(=O)O
InChIKey: PBTLWJTZPUSMCL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7882.6 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.56, ALogP 4.85, HBA 5, HBD 1, PSA 40.87, QED 0.48
Compound (SMILES): Oc1c(CN2CCN(c3ccccc3F)CC2)cc(Br)c2cccnc12
InChIKey: VNMWKWVDDVPSBF-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.29, ALogP 4.16, HBA 4, HBD 1, PSA 39.6, QED 0.7
Compound (SMILES): COc1cc(CNCCc2ccc(Cl)cc2)cc(OC)c1O
InChIKey: UTQRIOBWBSBXPN-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.8, ALogP 3.4, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(OC)c2O)CC1
InChIKey: CPJKJYRQDTXRIM-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.49, ALogP 3.79, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(N4CCOCC4)cc3)c2c1.Cl
InChIKey: AOLWGWFOTMKZOC-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.43, ALogP 4.13, HBA 5, HBD 1, PSA 46.62, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: UZLRNDHSQJVNMP-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.03, ALogP 3.59, HBA 6, HBD 1, PSA 74.77, QED 0.52
Compound (SMILES): CCCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: DLOKIPLRZLLUNJ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.52, ALogP 4.25, HBA 5, HBD 2, PSA 63.17, QED 0.52
Compound (SMILES): OC(CNC1CCCC1)Cn1c2ccccc2c2ccccc21
InChIKey: UIWHEXAVANZGHK-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.69, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): O=C(O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIKey: MXEWFUONLMVUJE-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3844 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.39, ALogP 3.49, HBA 7, HBD 2, PSA 114.18, QED 0.53
Compound (SMILES): Oc1ccc(Br)cc1CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UDBUKNAECQQGSK-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.73, ALogP 4.13, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): Br.CCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: KDEBGIMNCASXLM-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 216.33, ALogP 2.35, HBA 2, HBD 1, PSA 28.78, QED 0.75
Compound (SMILES): COc1cc(SC)ccc1C(=O)N1CCCC(C)C1
InChIKey: JVFMMAIMHHHKEZ-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: IIDBTGTXYSBETK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.34, ALogP 4.1, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Cc1ccc(Nc2nc(NCCO)c3ccccc3n2)cc1C.Cl
InChIKey: ZGZOYCYIXXYYOB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.39, ALogP 3.39, HBA 5, HBD 3, PSA 70.07, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(-c2cc(C(F)(F)F)nc(-c3ccccc3)n2)c1
InChIKey: QJAVBEBOJYWTSB-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 361.28, ALogP 4.44, HBA 5, HBD 1, PSA 89.15, QED 0.55
Compound (SMILES): Cc1cccc(NC(c2ccccc2C)c2ccc3ccc(C)nc3c2O)n1
InChIKey: CJMZOSQIZSOMOE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.47, ALogP 5.46, HBA 4, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIKey: GDEYSCBSQAECPV-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 384.5, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: UQCPLKYCEZJXES-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.42, ALogP 3.95, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc(C)cc3)CC21
InChIKey: CFQPOWRJAPPJEW-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.46, ALogP 5.24, HBA 4, HBD 0, PSA 51.13, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12
InChIKey: UANYQOUDIMIUKC-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.89, ALogP 5.65, HBA 2, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: DTIIIBSMXCOVDS-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.49, ALogP 3.86, HBA 5, HBD 2, PSA 63.17, QED 0.56
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2/C=C\c2ccccc2)CCN(C)C1
InChIKey: XQDRWCFJBHLWPR-RAXLEYEMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor by radioligand displacement assay
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 302.42, ALogP 4.57, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(O)ccc12
InChIKey: IDFOCEQDKOOOER-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.3, ALogP 3.4, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N
InChIKey: HNWZKSBXLQWJOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.41, ALogP 4.66, HBA 4, HBD 3, PSA 111.2, QED 0.38
Compound (SMILES): COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1
InChIKey: BZBBTGCKPRSPGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO-NFAT cells assessed as potentiation of acetylcholine-induced calcium mobilization after 4 hrs by CCF4-AM dye-based assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 309.32, ALogP 2.76, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C)C1
InChIKey: IBUHDDLETPJVGP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from human recombinant adrenergic alpha2A receptor expressed in insect Sf9 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 304.44, ALogP 4.18, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cc1ccc(CCn2c3c(c4cc(C)ccc42)CN(C)CC3)cc1
InChIKey: KRPHBUMURAALTO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as histamine-induced maximum intracellular calcium spike at phase 1 treated 10 to 15 seconds before histamine challenge
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 318.46, ALogP 4.49, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CC(=C\c1ccc(Cl)cc1)/C(C)=N/O
InChIKey: MHTJEUOFLVQMCL-NJHPPEEMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 transfected in HEK293F cells assessed as blockade of MO-induced TRPA1 channel activation by measuring Ca2+ influx in presence of 30 uM MO by FLIPR calcium assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 209.68, ALogP 3.59, HBA 2, HBD 1, PSA 32.59, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor by radioligand displacement assay
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 319.45, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ncccn2)CC1
InChIKey: UZEPPAOAIDTLTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 381.26, ALogP 3.54, HBA 4, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: HNIFCPBQMKPRCX-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]vasopressin from human vasopressin V1b receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.84, ALogP 2.88, HBA 8, HBD 0, PSA 74.53, QED 0.58
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2
InChIKey: SYWUIAOLWMUYTP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 4.68, HBA 7, HBD 2, PSA 94.64, QED 0.38
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChIKey: VWVSBHGCDBMOOT-IIEHVVJPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q690N0
Assay: DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.47, ALogP 2.78, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: YJQYGQPSFWVGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 433.53, ALogP 4.2, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN(CC3CC3)C3COc4ccc5c(c4C3)C(=O)NC5)c2c1
InChIKey: MPWYHMZQNZPQHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.57, ALogP 4.32, HBA 4, HBD 2, PSA 81.15, QED 0.5
Compound (SMILES): Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: YKMSTUDOGGAEJH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.86, ALogP 3.55, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WOBGBOUAUABUFZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 in human T cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 444.58, ALogP 3.95, HBA 4, HBD 0, PSA 74.76, QED 0.58
Compound (SMILES): C=CCN(c1ccccc1N(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: WLHVFPKZYDQKGS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 in human T cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 496.65, ALogP 5.07, HBA 4, HBD 0, PSA 74.76, QED 0.37
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(C(=O)NCc3cccc(OC)c3)c2)c1
InChIKey: XDBOLPFDJWTESQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 3.56, HBA 4, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)c2ccsc2)cc1
InChIKey: UCDRKLUVICISKI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 in human T cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 371.48, ALogP 4.11, HBA 4, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O
InChIKey: VQGBOYBIENNKMI-LJAQVGFWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in 1321N1 cells assessed as reduction in calcium level preincubated for 3 mins followed by alpha, beta-meATP addition and measured after 3 mins by Fluo-4 AM dye based microplate reader assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 565.58, ALogP 6.29, HBA 5, HBD 3, PSA 141.44, QED 0.21
Compound (SMILES): Cn1c(-c2ccccc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: LCNDUGHNYMJGIW-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 302.33, ALogP 3.86, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIKey: KOTGODCEORJYIF-QAQDUYKDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.49, ALogP 3, HBA 7, HBD 2, PSA 122.89, QED 0.56
Compound (SMILES): Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: XONRTPBYDAFIRW-NRFANRHFSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.54, ALogP 5.62, HBA 5, HBD 3, PSA 105.75, QED 0.28
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3F)CC2)nc2ccccc21
InChIKey: AMADNKXMEDYTCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at mGluR5
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.42, ALogP 4.09, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21
InChIKey: SCFTWYRRDFJRSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3O)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: XXSQNJQHHHVCBG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.18
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIKey: DCKMTGBFLNPJPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3OC(F)(F)F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZQXWSHOYNMQRDD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 624.69, ALogP 6.57, HBA 10, HBD 1, PSA 84.87, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: CVMUHXWSBHMVGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.68, ALogP 5.72, HBA 9, HBD 0, PSA 72.84, QED 0.22