lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was tested for CNS binding affinity towards Dopamine receptor D2 from cloned Human membranes.
Measurement: Ki = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIKey: TTZDOBVWBQXGDC-KPKJPENVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.31, ALogP 3.37, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): CC(/C=C/C1CC1(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HMDVFKHLXNHBGR-LFZNACJFSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoid X receptor beta using transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.55, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): c1coc(-c2nc3ccccc3nc2-c2ccco2)c1
InChIKey: GMUROSQCXMKHEN-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. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 262.27, ALogP 4.15, HBA 4, HBD 0, PSA 52.06, QED 0.54
Compound (SMILES): COc1cc2ncc(-c3ccccc3)nc2cc1OC
InChIKey: QNOXYUNHIGOWNY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: LQTJOPPTSIYEES-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards recombinant human 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 585.71, ALogP 3.25, HBA 8, HBD 2, PSA 105.66, QED 0.35
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta1
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-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. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39716.4 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XNKLLVCARDGLGL-JGVFFNPUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.22, ALogP -0.71, HBA 5, HBD 2, PSA 84.32, QED 0.65
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ZEOHVQFWFVMPGM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow CO2 hydration assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): NCCCCCCN
InChIKey: NAQMVNRVTILPCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration method
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 116.21, ALogP 0.46, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of tie-2 at 5 uM ATP
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: PIMOKRKXBVBGIP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 46945 nM (pChEMBL 4.329999923706055)
Descriptors: MW 249.29, ALogP 2.61, HBA 5, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): c1csc(-c2cnc3ccccc3n2)c1
InChIKey: ADGDUIDDAMQKAG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YWRSBGDESA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Compound was tested for binding affinity against retinoid X receptor using 5 nM of [3H]9-cis-RA as a radioligand in baculovirus expressed receptor
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIKey: HAUGRYOERYOXHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 214.18, ALogP 0.16, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
InChIKey: WVZSEUPGUDIELE-HTAPYJJXSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B receptor extracted from mouse LTK- cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 339.48, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): N[C@H](CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-ZCFIWIBFSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: The compound was tested for CNS binding affinity towards Dopamine receptor D4 from cloned Human membranes.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIKey: TTZDOBVWBQXGDC-KPKJPENVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.31, ALogP 3.37, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): CC(/C=C/C1CC1(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HMDVFKHLXNHBGR-LFZNACJFSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Compound was tested for binding affinity against retinoid X receptor using 5 nM of [3H]9-cis-RA as a radioligand in baculovirus expressed receptor
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 366.55, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): c1coc(-c2nc3ccccc3nc2-c2ccco2)c1
InChIKey: GMUROSQCXMKHEN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.27, ALogP 4.15, HBA 4, HBD 0, PSA 52.06, QED 0.54
Compound (SMILES): COc1cc2ncc(-c3ccccc3)nc2cc1OC
InChIKey: QNOXYUNHIGOWNY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: LQTJOPPTSIYEES-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards recombinant human 5-hydroxytryptamine 7 receptor was determined using [3H]LSD as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 585.71, ALogP 3.25, HBA 8, HBD 2, PSA 105.66, QED 0.35
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XNKLLVCARDGLGL-JGVFFNPUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.22, ALogP -0.71, HBA 5, HBD 2, PSA 84.32, QED 0.65
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ZEOHVQFWFVMPGM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Compound was tested for inhibition of [3H]DA binding to dopamine (DAT) transporter in HEK cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow CO2 hydration assay
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): NCCCCCCN
InChIKey: NAQMVNRVTILPCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 116.21, ALogP 0.46, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): c1csc(-c2cnc3ccccc3n2)c1
InChIKey: ADGDUIDDAMQKAG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YWRSBGDESA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoid X receptor gamma using transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIKey: HAUGRYOERYOXHX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.18, ALogP 0.16, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): N[C@H](CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-ZCFIWIBFSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIKey: TTZDOBVWBQXGDC-KPKJPENVSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.31, ALogP 3.37, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): CC(/C=C/C1CC1(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HMDVFKHLXNHBGR-LFZNACJFSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoid X receptor gamma using transactivation assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 366.55, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): c1coc(-c2nc3ccccc3nc2-c2ccco2)c1
InChIKey: GMUROSQCXMKHEN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.27, ALogP 4.15, HBA 4, HBD 0, PSA 52.06, QED 0.54
Compound (SMILES): COc1cc2ncc(-c3ccccc3)nc2cc1OC
InChIKey: QNOXYUNHIGOWNY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XNKLLVCARDGLGL-JGVFFNPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.22, ALogP -0.71, HBA 5, HBD 2, PSA 84.32, QED 0.65
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ZEOHVQFWFVMPGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was tested for inhibition of [3H]5-HT binding to Serotonin transporter in HEK cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  18890 nM (pChEMBL 4.723999977111816)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): NCCCCCCN
InChIKey: NAQMVNRVTILPCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration method
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 116.21, ALogP 0.46, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): c1csc(-c2cnc3ccccc3n2)c1
InChIKey: ADGDUIDDAMQKAG-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YWRSBGDESA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Compound was tested for binding affinity against retinoic acid receptor using 5 nM of [3H]RA as a radioligand in baculovirus expressed receptor
Measurement: Kd = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIKey: HAUGRYOERYOXHX-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 30131.3 nM (pChEMBL 4.519999980926514)
Descriptors: MW 214.18, ALogP 0.16, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): N[C@H](CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-ZCFIWIBFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) demethylation activity using m6A7-Broccoli RNA as substrate incubated for 3 mins under shaking condition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIKey: TTZDOBVWBQXGDC-KPKJPENVSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.31, ALogP 3.37, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): c1coc(-c2nc3ccccc3nc2-c2ccco2)c1
InChIKey: GMUROSQCXMKHEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.27, ALogP 4.15, HBA 4, HBD 0, PSA 52.06, QED 0.54
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-UHFFFAOYSA-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 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XNKLLVCARDGLGL-JGVFFNPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.22, ALogP -0.71, HBA 5, HBD 2, PSA 84.32, QED 0.65
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ZEOHVQFWFVMPGM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was tested for inhibition of [3H]NE binding to norepinephrine transporter HEK cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): c1csc(-c2cnc3ccccc3n2)c1
InChIKey: ADGDUIDDAMQKAG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIKey: HAUGRYOERYOXHX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 214.18, ALogP 0.16, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIKey: TTZDOBVWBQXGDC-KPKJPENVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.31, ALogP 3.37, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): c1coc(-c2nc3ccccc3nc2-c2ccco2)c1
InChIKey: GMUROSQCXMKHEN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.27, ALogP 4.15, HBA 4, HBD 0, PSA 52.06, QED 0.54
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XNKLLVCARDGLGL-JGVFFNPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.22, ALogP -0.71, HBA 5, HBD 2, PSA 84.32, QED 0.65
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ZEOHVQFWFVMPGM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10852 nM (pChEMBL 4.960000038146973)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta in the presence of 20uM ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YWRSBGDESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Compound was tested for binding affinity against retinoic acid receptor using 5 nM of [3H]RA as a radioligand in baculovirus expressed receptor
Measurement: Kd = 20472 nM (pChEMBL 4.690000057220459)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIKey: HAUGRYOERYOXHX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 214.18, ALogP 0.16, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIKey: TTZDOBVWBQXGDC-KPKJPENVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.31, ALogP 3.37, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): c1coc(-c2nc3ccccc3nc2-c2ccco2)c1
InChIKey: GMUROSQCXMKHEN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.27, ALogP 4.15, HBA 4, HBD 0, PSA 52.06, QED 0.54
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XNKLLVCARDGLGL-JGVFFNPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 224.22, ALogP -0.71, HBA 5, HBD 2, PSA 84.32, QED 0.65
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ZEOHVQFWFVMPGM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding potency for Norepinephrine transporter using [3H]NE
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK in the presence of 20uM ATP
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YWRSBGDESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoic acid receptor beta using transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIKey: HAUGRYOERYOXHX-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 214.18, ALogP 0.16, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIKey: TTZDOBVWBQXGDC-KPKJPENVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 18492.7 nM (pChEMBL 4.730000019073486)
Descriptors: MW 304.31, ALogP 3.37, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): c1coc(-c2nc3ccccc3nc2-c2ccco2)c1
InChIKey: GMUROSQCXMKHEN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.27, ALogP 4.15, HBA 4, HBD 0, PSA 52.06, QED 0.54