lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccco1)n2C
InChIKey: RZMBZDXBJIGMMB-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.44, ALogP 3.27, HBA 5, HBD 2, PSA 89.16, QED 0.64
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)c1ccc(Cl)cc1
InChIKey: MDIQPZLKKBDQSO-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.69, ALogP 3.76, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCCCN(Cc1cc2cc(Cl)ccc2nc1O)C(=O)c1cccs1
InChIKey: TWCQLHJLFLNQNK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.89, ALogP 5.1, HBA 4, HBD 1, PSA 53.43, QED 0.65
Compound (SMILES): O=C1C=C(O)c2nc(O)ccc2C1=O
InChIKey: ZWAPXFSJEWYYJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 13110 nM (pChEMBL 4.880000114440918)
Descriptors: MW 191.14, ALogP 0.45, HBA 5, HBD 2, PSA 87.49, QED 0.58
Compound (SMILES): CC(=NNC(=S)N1CCC1)c1ccccn1
InChIKey: XDHBUMNIQRLHGO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2086 nM (pChEMBL 5.681000232696533)
Descriptors: MW 234.33, ALogP 1.39, HBA 3, HBD 1, PSA 40.52, QED 0.48
Compound (SMILES): Cn1nccc1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccccc1F
InChIKey: ZFXSRSREUVYGOD-CQSZACIVSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.37, ALogP 2.55, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)O)n2)cc1
InChIKey: PORPGZWBHAMTPH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 376.44, ALogP 4.47, HBA 5, HBD 1, PSA 83.21, QED 0.64
Compound (SMILES): COc1ccc(C(CNC(=O)c2cc3c(s2)CCC(C)C3)N2CCCC2)cc1
InChIKey: WKPNCKXXQVJSLT-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.57, ALogP 4.45, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCN1CCN(c2ncnc3sc(C)c(-c4ccccc4)c23)CC1
InChIKey: USQKCEJENZDLKI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 338.48, ALogP 3.81, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(F)cc1
InChIKey: FDTNOJJVSFIKKK-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O
InChIKey: PZHFOEDZPJQKHM-HOOSLVGPSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 564.64, ALogP 4.32, HBA 7, HBD 4, PSA 149.27, QED 0.33
Compound (SMILES): CN[C@@H]1C[C@@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-XMTHYGGDSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Protein Kinase A Activity Assay Measured in Biochemical System Using Plate Reader - 2052-04_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2689]
Measurement: AC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIKey: CGMJQQJSWIRRRL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 349.62, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: NOWHXTYRWKQEBH-RDXDNIQESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 626.73, ALogP 6.61, HBA 6, HBD 3, PSA 103.37, QED 0.18
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: YISNSDXPXOUONZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 407.43, ALogP 2.64, HBA 7, HBD 0, PSA 86.8, QED 0.66
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2ccccc2c1
InChIKey: IDMIXCUQJZWVQA-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.75, ALogP 4.44, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: NYAMAGOBOMGIJM-KPKJPENVSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.39, ALogP 1.45, HBA 10, HBD 0, PSA 183.28, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCC(C)C)=N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: DGLPNOOSWZMZEH-QFIPXVFZSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14994 nM (pChEMBL 4.820000171661377)
Descriptors: MW 459.51, ALogP 5.31, HBA 5, HBD 1, PSA 53.93, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: OSNAZRTWDFNNGW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 4952 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.43, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: ZDIYRLBWSWKICW-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.84, ALogP 4.81, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: IKGAYAPGPXKDRD-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.47, ALogP 3.91, HBA 5, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: CQCAFCHBUMFWEZ-PQCPUKMBSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 17280 nM (pChEMBL 4.760000228881836)
Descriptors: MW 606.73, ALogP 6.04, HBA 5, HBD 2, PSA 75.19, QED 0.29
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: HGXHCZRJBQFWNK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 343.34, ALogP 1.98, HBA 5, HBD 3, PSA 119.75, QED 0.69
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1
InChIKey: AQZBMQOHLMDUBR-FRVJPPRMSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 966.21, ALogP -0.89, HBA 22, HBD 6, PSA 334.08, QED 0.03
Compound (SMILES): CN(C)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.Cl
InChIKey: NXTYWYBBZCKFPD-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  46760 nM (pChEMBL 4.329999923706055)
Descriptors: MW 322.37, ALogP 2.12, HBA 6, HBD 2, PSA 69.87, QED 0.56
Compound (SMILES): NC(=O)C1CCCN(CCc2ccccc2)C1
InChIKey: XFPABKXIZOYZBL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 232.33, ALogP 1.43, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): CN(C)c1ccc(C=c2c3cc(O)ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: FCWQEEIPUGZKHR-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 3.9, HBA 3, HBD 1, PSA 31.76, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc2ccccc12
InChIKey: CYYVGYOQNIKMRG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify novel modulators of the Retinoic acid receptor-related Orphan Receptors (ROR). (Class of assay: screening) [Related pubchem assays (depositor defined):AID2139, AID2277] Panel member name: RORG
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 449.37, ALogP 4.95, HBA 3, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1nc(-c2cc(C)ccc2C)c(C)s1
InChIKey: QEODNWRYWOSUMK-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.46, ALogP 4.85, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc2c(s1)CCCC2
InChIKey: PODUXAQFLMUPKS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.64, ALogP 3.5, HBA 6, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccc(F)c([N+](=O)[O-])c1)NC(=O)NCc1ccccc1
InChIKey: QOLRBCGERSCGQK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 13640 nM (pChEMBL 4.869999885559082)
Descriptors: MW 375.31, ALogP 1.92, HBA 6, HBD 2, PSA 127.64, QED 0.45
Compound (SMILES): COC(=O)c1cnn(-c2ccc(Cl)cc2)c1/C=N/NC(=S)Nc1ccccc1
InChIKey: IOTJXEMRQZVVKK-CIAFOILYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 413.89, ALogP 3.63, HBA 6, HBD 2, PSA 80.54, QED 0.29
Compound (SMILES): CC(Cc1nnc(NC(=O)COc2ccc(Cl)cc2Cl)o1)CC(C)(C)C
InChIKey: JAVBSQZHTPTXJH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 400.31, ALogP 5.01, HBA 5, HBD 1, PSA 77.25, QED 0.71
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc3c(c1)OCCCO3)C2=O
InChIKey: QEYOBHFSJDVVAX-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  1020 nM (pChEMBL 5.991000175476074)
Descriptors: MW 387.44, ALogP 2.29, HBA 5, HBD 2, PSA 96.97, QED 0.78
Compound (SMILES): CCCc1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)no1
InChIKey: ZKVXCASLPCDDHJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.5, ALogP 3.19, HBA 5, HBD 0, PSA 52.82, QED 0.77
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1cc(N)c(Cl)cc1-2
InChIKey: ABNRDGNCDFAXHA-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91243 nM (pChEMBL 4.039999961853027)
Descriptors: MW 244.68, ALogP 2.72, HBA 3, HBD 2, PSA 69.11, QED 0.6
Compound (SMILES): CCOC(=O)CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: XKPGTXPAAQXOAG-CSKARUKUSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6832 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.35, ALogP 3.34, HBA 6, HBD 1, PSA 111.68, QED 0.34
Compound (SMILES): c1ccc(CC2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1
InChIKey: ADVCOZAITDWYMV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 349.5, ALogP 4.64, HBA 4, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): Cc1ccc2c(C)c(C(=O)N(Cc3ccc(F)cc3)C3CCS(=O)(=O)C3)oc2c1
InChIKey: OCCUXZHICHUYNC-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 26470 nM (pChEMBL 4.579999923706055)
Descriptors: MW 415.49, ALogP 4.02, HBA 4, HBD 0, PSA 67.59, QED 0.65
Compound (SMILES): Fc1ccccc1-c1cc2cc3c(cc2cn1)OCO3
InChIKey: IYKLIILGHRAUCL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.26, ALogP 3.77, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2CC1C
InChIKey: DKEHSDCAAWFLHB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 447.99, ALogP 3.54, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIKey: DHLACTPJDRYQSU-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.71, ALogP 3.51, HBA 4, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2nc(O)oc2c1)Nc1ccccc1
InChIKey: GNQOCVAGLYEXFG-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 361.38, ALogP 1.84, HBA 6, HBD 3, PSA 121.53, QED 0.62
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)CC1
InChIKey: DVXLIZQMENMCFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 496.68, ALogP 3.73, HBA 5, HBD 0, PSA 64.17, QED 0.63
Compound (SMILES): N#Cc1c(N)[nH]c2ccc(Sc3ccccc3)cc12
InChIKey: LHNIUFUSFGYJEO-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 265.34, ALogP 3.77, HBA 3, HBD 2, PSA 65.6, QED 0.74
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2C)cc1
InChIKey: KBRGWBYVRINALN-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 355.42, ALogP 3.18, HBA 7, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): CCCN(C(=O)c1ccc([N+](=O)[O-])c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: GDBWJUKJLHGYCZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.46, ALogP 2.44, HBA 7, HBD 2, PSA 144.33, QED 0.43
Compound (SMILES): COc1cc(O)c2c(=O)c3c(O)c(O)ccc3oc2c1OC
InChIKey: VHHWNXPFWRHUMZ-UHFFFAOYSA-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 = 2059 nM (pChEMBL 5.690000057220459)
Descriptors: MW 304.25, ALogP 2.08, HBA 7, HBD 3, PSA 109.36, QED 0.49
Compound (SMILES): c1ccc(/N=c2\nc(-c3ccccc3)n(-c3ccccc3)s2)cc1
InChIKey: MWKGMZRDURKJEZ-QZQOTICOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.43, ALogP 4.83, HBA 4, HBD 0, PSA 30.18, QED 0.53
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3ccc(C(F)(F)F)cc3)o2)N1O
InChIKey: RPXPIKPBDXXDBD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 374.32, ALogP 4.92, HBA 4, HBD 2, PSA 65.71, QED 0.63
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(NC(C)=O)cc2)CC1
InChIKey: CGTZNVWMKTXKKG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  210.7 nM (pChEMBL 6.676000118255615)
Descriptors: MW 424.54, ALogP 4.26, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2C1c1cccc(OC)c1
InChIKey: PRKYYRSNDWFECB-GRSHGNNSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 577.44, ALogP 3.58, HBA 9, HBD 1, PSA 116.42, QED 0.41
Compound (SMILES): O=c1c2ccccc2sc2ccc(NCCCN3CCOCC3)cc12
InChIKey: DKJYJIVDXWYERO-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  31180 nM (pChEMBL 4.50600004196167)
Descriptors: MW 354.48, ALogP 3.55, HBA 5, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3ccccc3C#N)CC2)c2ccccc2n1
InChIKey: NQXFBBIGTSJRAW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  21300 nM (pChEMBL 4.671999931335449)
Descriptors: MW 371.44, ALogP 3.77, HBA 4, HBD 1, PSA 72.26, QED 0.74
Compound (SMILES): COCc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIKey: ISMGPWBBQNWLAK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.35, ALogP 2.55, HBA 7, HBD 1, PSA 117, QED 0.43
Compound (SMILES): O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1cccs1)NCc1ccccc1
InChIKey: QLMNJBCRSQACJT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 38552 nM (pChEMBL 4.409999847412109)
Descriptors: MW 422.51, ALogP 2.95, HBA 5, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): O=C1CSC(=S)N1N=Cc1ccc(Cl)s1
InChIKey: QUKKUCBDZCSTAS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 276.8, ALogP 2.6, HBA 5, HBD 0, PSA 32.67, QED 0.61
Compound (SMILES): Nc1nc(NCCc2ccccc2)c2nc[nH]c2n1
InChIKey: VVAAYEZVIGGGED-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of DsRed-fused MTH1 (unknown origin) expressed in HEK293T cells using 8-oxo-dGTP as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 254.3, ALogP 1.59, HBA 5, HBD 3, PSA 92.51, QED 0.66
Compound (SMILES): C#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIKey: UNBMUTBTGXBINN-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 2.9, HBA 3, HBD 0, PSA 27.05, QED 0.57
Compound (SMILES): CCN(CC)CCCC(C)n1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21.O=S(=O)(O)O
InChIKey: AQQZAHFUJIPVSM-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.89, ALogP 2.92, HBA 6, HBD 1, PSA 83.88, QED 0.63
Compound (SMILES): CCCCS(=O)(=O)n1cccc1/C=C(\C#N)S(C)(=O)=O
InChIKey: CBRKMCIMGQXXCA-FMIVXFBMSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.4, ALogP 1.38, HBA 6, HBD 0, PSA 97, QED 0.74
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)COc3ccc(Cl)cc3)o2)cc1C
InChIKey: ABIUAEIGVJNFCR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 357.8, ALogP 4.02, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2=NO
InChIKey: LMHSTOFRBYSVEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 8404 nM (pChEMBL 5.079999923706055)
Descriptors: MW 240.22, ALogP 2.8, HBA 4, HBD 1, PSA 75.73, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)COc2ccccc2C(N)=O)cc1S(=O)(=O)N1CCCCCC1
InChIKey: XRYOVIKJFFTGGF-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  9300 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 445.54, ALogP 2.68, HBA 5, HBD 2, PSA 118.8, QED 0.68
Compound (SMILES): Cc1ccc(N=Cc2sccc2C)cc1C
InChIKey: FYRBWATZKJFTRA-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.35, ALogP 4.42, HBA 2, HBD 0, PSA 12.36, QED 0.68
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1
InChIKey: OCAUOKFPSQKCAA-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 284.34, ALogP 2.7, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(N)ccc1N1CCCC1
InChIKey: PSBGOCIZSKXNGC-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  47780 nM (pChEMBL 4.321000099182129)
Descriptors: MW 347.44, ALogP 2.68, HBA 5, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1ccccc1
InChIKey: KDOPUXUSFOEKBQ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 384.48, ALogP 3.5, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): Cc1nc(Br)cn1CC(=O)c1ccc(O)c(O)c1.Cl
InChIKey: HGDJFJQVNUDJJG-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.14, ALogP 2.25, HBA 5, HBD 2, PSA 75.35, QED 0.67
Compound (SMILES): Cc1nc(SCc2nc3cc(Cl)c(F)cc3[nH]2)c2oc3ccccc3c2n1.O=C(O)C(F)(F)F
InChIKey: DXRWFJPMOVCAIC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 398.85, ALogP 5.65, HBA 5, HBD 1, PSA 67.6, QED 0.31
Compound (SMILES): Clc1ccccc1Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1
InChIKey: SUTPXUUIJIIQGJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.81, ALogP 6.1, HBA 5, HBD 0, PSA 43.6, QED 0.32
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2sc(Nc3ccccc3)nc2Cl)c1
InChIKey: MCHMETIOXGKJJS-WYMPLXKRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.97, ALogP 5.5, HBA 6, HBD 2, PSA 75.61, QED 0.36
Compound (SMILES): NC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c([N+](=O)[O-])c1
InChIKey: HTBGYCAMPKEQMQ-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.45, ALogP 1.27, HBA 7, HBD 1, PSA 126.85, QED 0.6
Compound (SMILES): O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)NC1CC2CCC1C2
InChIKey: VBGSDXCUDCUKCY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.9, ALogP 3.7, HBA 6, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: HTONSDMOSIUVSB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 362.46, ALogP 4.58, HBA 6, HBD 0, PSA 56.74, QED 0.47
Compound (SMILES): COc1ccc(C(CNC(=O)c2cncc(Br)c2)N(C)C)cc1
InChIKey: OKLINPZPAOUHLX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 26946 nM (pChEMBL 4.570000171661377)
Descriptors: MW 378.27, ALogP 2.89, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): CCN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)CC1
InChIKey: FZHMWHSXMXLLHR-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 459.66, ALogP 2.31, HBA 8, HBD 1, PSA 69.53, QED 0.61
Compound (SMILES): Cc1onc(C(=O)/C=C/N(C)C)c1C(=O)Nc1nccs1
InChIKey: OAEZBRZLHVOXMN-GQCTYLIASA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.35, ALogP 1.95, HBA 7, HBD 1, PSA 88.33, QED 0.67
Compound (SMILES): Cc1nc2ccc(C(=O)Nc3ccc(N(C)C)cc3)cc2s1
InChIKey: YJNHWKDFESFVOT-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  39260 nM (pChEMBL 4.406000137329102)
Descriptors: MW 311.41, ALogP 3.92, HBA 4, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: MFESPQYOEIZYDF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 421.34, ALogP 5.26, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): Cn1sc2ccccc2c1=O
InChIKey: RDWXSJCICPOOKO-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 165.22, ALogP 1.6, HBA 3, HBD 0, PSA 22, QED 0.58
Compound (SMILES): Cc1ccccc1CN1CCCCC1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: MYXDVMGDQLOFDW-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 422.53, ALogP 3.61, HBA 5, HBD 0, PSA 69.93, QED 0.54
Compound (SMILES): O=C(O)C1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1
InChIKey: YVFMPXVMGPZCRS-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  30945 nM (pChEMBL 4.508999824523926)
Descriptors: MW 353.14, ALogP 1.42, HBA 5, HBD 2, PSA 124.34, QED 0.79
Compound (SMILES): COC(=O)CN(Cc1cccs1)C(=O)c1cccnc1
InChIKey: APRVZCZFZZUKNA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.34, ALogP 1.96, HBA 5, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1
InChIKey: NIDYFFLIUKGTSK-CKIYRECASA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 4492 nM (pChEMBL 5.349999904632568)
Descriptors: MW 909.16, ALogP -0.31, HBA 21, HBD 5, PSA 290.99, QED 0.04
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: HEROAMGCEAQMJM-ZEQRLZLVSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 1624 nM (pChEMBL 5.789999961853027)
Descriptors: MW 546.87, ALogP 6.3, HBA 3, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): CCC(=O)N1CCn2c1nc1ccccc12
InChIKey: LXBQQTYUJSCMQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 215.26, ALogP 1.79, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CC(C)Sc1cc(N2CCOCC2)nc(-c2ccc(Cl)cc2)n1
InChIKey: UXBMYXQWZYXXCV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.89, ALogP 4.13, HBA 5, HBD 0, PSA 38.25, QED 0.61