lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2F)o1)OCc1ccccc1
InChIKey: HKDBPJQAVBFZOS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.37, ALogP 3.71, HBA 6, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: YYCOWMQMXNLRHZ-DXWKFQSLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): O=C(O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: XCSLJQFPTAZKDV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant human SHP2 expressed in Escherichia coli using 2P-IRS1 peptide as substrate after 1 hr by microplate reader analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 248.19, ALogP 1.01, HBA 5, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: NANQRVOKMXDMNL-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 in presence of NADPH generating system
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): COc1cccc2c(C(CCCCCC(=O)NO)c3c[nH]c4c(OC)cccc34)c[nH]c12
InChIKey: FSLXJUDEBBIVKO-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 by fluorimetry
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.52, ALogP 5.25, HBA 4, HBD 4, PSA 99.37, QED 0.16
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): CSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: LDIUIXFIAWISPB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 preincubated with compound
Measurement: IC50 < 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 456.49, ALogP 5.67, HBA 5, HBD 2, PSA 72.94, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: WQXSBOMBIFWLFW-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.09, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant HSP90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-YYHZLDICSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-QCBZKDDCSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1
InChIKey: FXNPBRHKCIZIAB-ZUVMSYQZSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 3.44, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): FC(F)(F)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: RKGYJVASTMCSHZ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Xanthine Oxidase. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 267.27, ALogP 4.91, HBA 2, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL by fluorescence polarization assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): O=C(/C=C/c1cc(O)cc2c1[C@H](C(O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: YLSNESYAOIRZEA-AVPWDRFWSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 720.64, ALogP 3.13, HBA 14, HBD 10, PSA 281.2, QED 0.04
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)o1
InChIKey: CLEYUUPWDKQMML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.31, ALogP 5.51, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: LBKCSOUMADYGHM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 394.45, ALogP 2.2, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: UTHWBIPHRYUJSU-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 320.36, ALogP 1.82, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
InChIKey: NTBRVAZZXJHBGJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-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 = 4624 nM (pChEMBL 5.329999923706055)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChIKey: JFIBVDBTCDTBRH-REZTVBANSA-N
Target: Decaprenyl diphosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFF7
Assay: Inhibition of Mycobacterium tuberculosis cis-decaprenyl diphosphate synthase
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.56, ALogP 4.68, HBA 2, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2ncon2)CC1
InChIKey: VWTOOZUTLQWOPP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2
InChIKey: RXLOZRCLQMJJLC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at human alpha7 nAChR expressed in GH4C1 cells relative to acetylcholine
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(F)cc1)CO2
InChIKey: AUXBNOADBOUOEQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.26, ALogP 3.65, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2F)o1)OCc1ccccc1
InChIKey: HKDBPJQAVBFZOS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 3.71, HBA 6, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: YYCOWMQMXNLRHZ-DXWKFQSLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): O=C(O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: XCSLJQFPTAZKDV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 248.19, ALogP 1.01, HBA 5, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: NANQRVOKMXDMNL-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): COc1cccc2c(C(CCCCCC(=O)NO)c3c[nH]c4c(OC)cccc34)c[nH]c12
InChIKey: FSLXJUDEBBIVKO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 435.52, ALogP 5.25, HBA 4, HBD 4, PSA 99.37, QED 0.16
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): CSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: LDIUIXFIAWISPB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 preincubated with compound
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 456.49, ALogP 5.67, HBA 5, HBD 2, PSA 72.94, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: WQXSBOMBIFWLFW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  3580 nM (pChEMBL 5.446000099182129)
Descriptors: MW 256.09, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-YYHZLDICSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-QCBZKDDCSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1
InChIKey: FXNPBRHKCIZIAB-ZUVMSYQZSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 3.44, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-labeled Bak BH3 peptide from Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): O=C(/C=C/c1cc(O)cc2c1[C@H](C(O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: YLSNESYAOIRZEA-AVPWDRFWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 453.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 720.64, ALogP 3.13, HBA 14, HBD 10, PSA 281.2, QED 0.04
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)o1
InChIKey: CLEYUUPWDKQMML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.31, ALogP 5.51, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: LBKCSOUMADYGHM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 394.45, ALogP 2.2, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: UTHWBIPHRYUJSU-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 320.36, ALogP 1.82, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
InChIKey: NTBRVAZZXJHBGJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-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 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChIKey: JFIBVDBTCDTBRH-REZTVBANSA-N
Target: Trehalose monomycolate exporter MmpL3 (SINGLE PROTEIN), Mycolicibacterium smegmatis
UniProt: A0QP27
Assay: Binding affinity to C-terminal 10XHis-tagged Mycobacterium smegmatis mc2 155 MmpL3 expressed in Mycobacterium smegmatis mc2 155 cells by microscale thermophoresis analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.56, ALogP 4.68, HBA 2, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2ncon2)CC1
InChIKey: VWTOOZUTLQWOPP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(F)cc1)CO2
InChIKey: AUXBNOADBOUOEQ-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.26, ALogP 3.65, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): COc1cccc2c(C(CCCCCC(=O)NO)c3c[nH]c4c(OC)cccc34)c[nH]c12
InChIKey: FSLXJUDEBBIVKO-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 435.52, ALogP 5.25, HBA 4, HBD 4, PSA 99.37, QED 0.16
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): CSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: LDIUIXFIAWISPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 preincubated with compound
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 456.49, ALogP 5.67, HBA 5, HBD 2, PSA 72.94, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: WQXSBOMBIFWLFW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  4540 nM (pChEMBL 5.3429999351501465)
Descriptors: MW 256.09, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-YYHZLDICSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-QCBZKDDCSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1
InChIKey: FXNPBRHKCIZIAB-ZUVMSYQZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 3.44, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
InChIKey: NTBRVAZZXJHBGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-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 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChIKey: JFIBVDBTCDTBRH-REZTVBANSA-N
Target: Undecaprenyl-diphosphatase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P60932
Assay: Inhibition of UppP in Escherichia coli using FPP as substrate pretreated for 20 mins followed by FPP addition and measured after 60 mins by malachite green based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 330.56, ALogP 4.68, HBA 2, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2ncon2)CC1
InChIKey: VWTOOZUTLQWOPP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(F)cc1)CO2
InChIKey: AUXBNOADBOUOEQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.26, ALogP 3.65, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): COc1cccc2c(C(CCCCCC(=O)NO)c3c[nH]c4c(OC)cccc34)c[nH]c12
InChIKey: FSLXJUDEBBIVKO-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.52, ALogP 5.25, HBA 4, HBD 4, PSA 99.37, QED 0.16
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EGFR
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: WQXSBOMBIFWLFW-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 256.09, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1
InChIKey: FXNPBRHKCIZIAB-ZUVMSYQZSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 3.44, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
InChIKey: NTBRVAZZXJHBGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-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 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(F)cc1)CO2
InChIKey: AUXBNOADBOUOEQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.26, ALogP 3.65, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK6
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-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 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: WQXSBOMBIFWLFW-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 256.09, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of FITC-GDA binding to dog GRP94 incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bcl-XL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
InChIKey: NTBRVAZZXJHBGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-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 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-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 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: WQXSBOMBIFWLFW-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 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 256.09, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of FITC-GDA binding to human TRAP1 incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
InChIKey: NTBRVAZZXJHBGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-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 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: WQXSBOMBIFWLFW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 256.09, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to Grp94 (unknown origin) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-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 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: WQXSBOMBIFWLFW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 256.09, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of recombinant GRP94 (unknown origin)
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-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 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-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 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64