lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2cc(C(F)(F)F)ccc2sn1-c1ccccc1
InChIKey: SVRPCKORFHWVIP-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 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccccc3OC)cc21
InChIKey: JBQOQPITCJDIJI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.52, ALogP 3.77, HBA 4, HBD 1, PSA 81.7, QED 0.62
Compound (SMILES): Cl.O=C(CNc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1
InChIKey: CZIRJHPTJNEKKB-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 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 283.29, ALogP 2.27, HBA 5, HBD 4, PSA 98.24, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)CCCN2C(=O)CCc1nc(O)c2ccccc2n1
InChIKey: DXTIBESZPYLRRI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 347.42, ALogP 3.56, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CCOC(=O)c1cnn(CCOC(=O)C(C)(C)C)c1NC(=O)C(C)(C)C
InChIKey: LHNNCJDKAWWEQB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.45, ALogP 2.63, HBA 7, HBD 1, PSA 99.52, QED 0.78
Compound (SMILES): CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C
InChIKey: DCIKUPGCQMUSCO-HOOSLVGPSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 35895 nM (pChEMBL 4.449999809265137)
Descriptors: MW 555.63, ALogP 3.33, HBA 7, HBD 4, PSA 141.7, QED 0.41
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1cccs1
InChIKey: MXASAEFHMSREJU-UHFFFAOYSA-N
Target: Chaperone protein dnaK (SINGLE PROTEIN), Escherichia coli
UniProt: C3TRK2
Assay: PUBCHEM_BIOASSAY: ITC - based assay for small molecule DnaK Modulators targeting the beta-domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1033, AID1494, AID1501, AID1503, AID1505]
Measurement: Kd  7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 286.18, ALogP 3.98, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: CWOXFLIEIKARDT-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.45, ALogP 4.32, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN2CCCC2C1
InChIKey: GGWQYFWIEMNXTJ-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  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 300.81, ALogP 1.81, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCC(C)C)C(=O)c3ccccn3)cc2c1
InChIKey: TVZMUSACDXNQQZ-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 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 363.46, ALogP 4.33, HBA 4, HBD 1, PSA 66.32, QED 0.71
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1C(C)C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N
InChIKey: OEYJVVPXADZZGO-IHZBLBIESA-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 563.88, ALogP 5.41, HBA 5, HBD 2, PSA 75.19, QED 0.32
Compound (SMILES): O=C(O)C(=O)O.OC(CNCC1COc2ccccc2O1)COCc1cccs1
InChIKey: UFBDLWXXJAOFNJ-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  76890 nM (pChEMBL 4.113999843597412)
Descriptors: MW 335.43, ALogP 2.06, HBA 6, HBD 2, PSA 59.95, QED 0.77
Compound (SMILES): CC1CC(C)CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1
InChIKey: RIGPKMPHSDKHRD-UHFFFAOYSA-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  1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 405.45, ALogP 2.09, HBA 7, HBD 0, PSA 102.22, QED 0.42
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: DCRNUWJKXROKLI-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-NPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 4256 nM (pChEMBL 5.369999885559082)
Descriptors: MW 351.41, ALogP 1.11, HBA 6, HBD 3, PSA 113.08, QED 0.71
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O
InChIKey: PTZLIJWALDKNDK-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 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 480.52, ALogP 2.97, HBA 6, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): Nc1cc2c(cc1Cl)-c1ccccc1C2
InChIKey: AMMHBROWJCKEHJ-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 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 215.68, ALogP 3.49, HBA 1, HBD 1, PSA 26.02, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1-n1sc2cc([N+](=O)[O-])cc(OCC(F)(F)F)c2c1=O
InChIKey: DXDXEHZMRORZAQ-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 418.78, ALogP 4.86, HBA 6, HBD 0, PSA 74.37, QED 0.45
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: VPPRCNJUIFKUHS-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 = 97500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 423.54, ALogP 4.81, HBA 7, HBD 2, PSA 88.24, QED 0.25
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)[C@@H](C)c3ccccc3)cc2)cc1
InChIKey: CKEGVSPTCSUSKI-NRFANRHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 479.65, ALogP 4.15, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccnc2)cc1
InChIKey: YYRSRPFHUPYRDH-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.52, ALogP 2.08, HBA 6, HBD 0, PSA 82.94, QED 0.76
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)NC1CCCCC1
InChIKey: VXWWITKGOKDJNR-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 = 9346.33 nM (pChEMBL 5.03000020980835)
Descriptors: MW 290.39, ALogP 2.51, HBA 4, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cc1csc2nc(CNS(=O)(=O)c3ccc4c(c3)CCCC4)cn12
InChIKey: QXWLAEDIRLEZFB-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 361.49, ALogP 3.06, HBA 5, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): COc1ccccc1-c1sc2cc3c(cc2c1-c1ccc(O)cc1)OCO3
InChIKey: WIDIDSUJFAVOIQ-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 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 376.43, ALogP 5.68, HBA 5, HBD 1, PSA 47.92, QED 0.5
Compound (SMILES): OC(c1ccccc1)C1CCN(c2ncnc3sccc23)CC1
InChIKey: MXWXZUSVLXTIAO-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 325.44, ALogP 3.64, HBA 5, HBD 1, PSA 49.25, QED 0.8
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.O=C(O)CCC(=O)O
InChIKey: JMZPVBWHQMLKEL-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 = 22520 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): Cc1ccc(CCN2CC(C(=O)NCCN(C)C)CC2=O)cc1
InChIKey: ORHHRQAAGLBFFC-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 317.43, ALogP 1.06, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2F)cc1
InChIKey: YEDWEQUCTNCBJK-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 490.58, ALogP 4.94, HBA 4, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): COc1cccc(C(=O)c2c(-c3ccccc3)ncc3cc(OC)c(OC)cc23)c1
InChIKey: DCRJFLHNZRDYMM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69424 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 399.45, ALogP 5.16, HBA 5, HBD 0, PSA 57.65, QED 0.42
Compound (SMILES): COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(C)cc1
InChIKey: HLQSDXCMGSTKGO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7909 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.54, ALogP 0.83, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: MHPNPLGXASZSRU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.4, ALogP 1.99, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCCC(C)C3)CC2)c(C)o1
InChIKey: NFJVAOPWLITBOJ-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14171 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.64, ALogP 4.41, HBA 5, HBD 1, PSA 61.61, QED 0.6
Compound (SMILES): CCOC(=O)CSc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N
InChIKey: OHOWZZVVAXAYKD-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 346.37, ALogP 3.92, HBA 5, HBD 0, PSA 62.98, QED 0.61
Compound (SMILES): Cc1ccc(-c2cnc(N3CCC(C(N)=O)CC3)s2)cc1
InChIKey: SSSZAQRWKDVVDT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of fire fly luciferase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 301.42, ALogP 2.82, HBA 4, HBD 1, PSA 59.22, QED 0.95
Compound (SMILES): CC[N+]1(CC(O)COC2CC(C)CC(C)(C)C2)CCOCC1.[I-]
InChIKey: ZIPLTCRMGMAYPB-UHFFFAOYSA-M
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 11295 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.49, ALogP 2.45, HBA 3, HBD 1, PSA 38.69, QED 0.77
Compound (SMILES): COc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)COc3ccccc32)cc1
InChIKey: PDDGMYIRJNWYMO-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 3.04, HBA 5, HBD 0, PSA 71.97, QED 0.59
Compound (SMILES): Nc1ccnn1Cc1cccs1
InChIKey: KFEVMOCBDLBBKX-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 179.25, ALogP 1.58, HBA 4, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)C(C)(C)Oc3ccccc3)o2)cc1C
InChIKey: BKFWOTLGPAJGEJ-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  2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 351.41, ALogP 4.15, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)CCC2
InChIKey: MQVHNCCMPYINIB-UHFFFAOYSA-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  14600 nM (pChEMBL 4.835999965667725)
Descriptors: MW 312.32, ALogP 3.1, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1
InChIKey: BFWSMMGGCFSUAA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 449.58, ALogP 3.22, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): ON=C1c2ccccc2-c2ccc(O)cc21
InChIKey: UQUMVFGOCCTDTB-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  23640 nM (pChEMBL 4.625999927520752)
Descriptors: MW 211.22, ALogP 2.6, HBA 3, HBD 2, PSA 52.82, QED 0.44
Compound (SMILES): COC1=C(C)C(=O)C2=C(C1=O)C(CO)N1C(C#N)C3CC4C(C1C2N1CCOC41)N3C
InChIKey: KDWXMIJUXUSUMZ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 426.47, ALogP -0.96, HBA 9, HBD 1, PSA 106.34, QED 0.56
Compound (SMILES): CN(C(=O)CSCC(=O)Nc1ccc(Cl)cc1)C1CCCCC1
InChIKey: XXZQMZRZOAYQKX-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 354.9, ALogP 3.8, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): COc1ccc(CC(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZCNSVASNHLMTMN-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.61, ALogP 3.8, HBA 5, HBD 0, PSA 76.15, QED 0.48
Compound (SMILES): CCCC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1
InChIKey: GDTUZJCZRGXURX-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 402.52, ALogP 3.23, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): Clc1ncccc1/N=c1\ssnc1Cl
InChIKey: KVCIOTHELOOCLV-XFFZJAGNSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 264.16, ALogP 3.14, HBA 5, HBD 0, PSA 38.14, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1
InChIKey: MADPUBMBWHJZCY-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.49, ALogP 4.07, HBA 7, HBD 1, PSA 81.93, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ncn(CCCN[C@H](C)c3cccc4ccccc34)n2)cc1C
InChIKey: UVZFUWVYPXPUBZ-HXUWFJFHSA-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 22693 nM (pChEMBL 4.639999866485596)
Descriptors: MW 427.55, ALogP 5.04, HBA 5, HBD 2, PSA 71.84, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-c2c(-c3nc4ccccc4[nH]3)n[nH]c2-c2ccccc2)cc1
InChIKey: OMMXHDPRLSOCNN-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 392.51, ALogP 6.58, HBA 2, HBD 2, PSA 57.36, QED 0.36
Compound (SMILES): C(=NN=C1c2ccccc2-c2ccccc21)c1c[nH]c2ccccc12
InChIKey: YKJRZTJCVQULNJ-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 = 5169 nM (pChEMBL 5.289999961853027)
Descriptors: MW 321.38, ALogP 5.02, HBA 2, HBD 1, PSA 40.51, QED 0.35
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1nonc1C
InChIKey: WOJNQZBIECKFMP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.35, ALogP 2.31, HBA 8, HBD 2, PSA 128.57, QED 0.63
Compound (SMILES): C=C1C(=O)C23C(O)C1CCC2C12CCCC(C)(COC(C)=O)C1C(O)C3(O)OC2
InChIKey: JMCGQPHJXFUMBU-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7929 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.48, ALogP 0.95, HBA 7, HBD 3, PSA 113.29, QED 0.46
Compound (SMILES): Cc1csc2nc(O)c(C(=O)NCCC3=CCCCC3)c(=O)n12
InChIKey: MLFAKULROPPGOA-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 333.41, ALogP 2.39, HBA 6, HBD 2, PSA 83.7, QED 0.84
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: PMBLGXCUIPSJDG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2370]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 394.52, ALogP 4.75, HBA 7, HBD 0, PSA 52.83, QED 0.42
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(C2CCCCC2)o1
InChIKey: HQVAKWGYXGLKEG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.42, ALogP 3.08, HBA 5, HBD 0, PSA 59.23, QED 0.76
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)c1C
InChIKey: UVAFHMYGZBIABL-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 443.57, ALogP 2.29, HBA 5, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): COc1ccccc1CNCc1ccc(OC)c2ccccc12
InChIKey: BVTVXDNDPDQCNL-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 307.39, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCOC(=O)c1sc(N(C)C(C)=O)nc1C
InChIKey: QUYPYEYQAFHKSV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 242.3, ALogP 1.61, HBA 5, HBD 0, PSA 59.5, QED 0.76
Compound (SMILES): CSc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: SQIATBGLCFPZAX-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 340.49, ALogP 4.65, HBA 3, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1ccc(C)c(OCCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1
InChIKey: GXFCHBPBKSFQOU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 410.47, ALogP 3.38, HBA 5, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)c([N+](=O)[O-])c1
InChIKey: DBKPREURWJCNFH-LUAWRHEFSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.75, ALogP 3.31, HBA 6, HBD 0, PSA 68.39, QED 0.48
Compound (SMILES): COC(=O)c1c(-c2ccccc2)csc1NC(=O)/C=C/c1cccs1
InChIKey: PQDZHGRGDGXCIO-MDZDMXLPSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.47, ALogP 4.92, HBA 5, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1
InChIKey: BAYHYJJOEGRBQC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 426.43, ALogP 5.8, HBA 6, HBD 2, PSA 102.42, QED 0.37
Compound (SMILES): O=C(NCC1[C@H]2CN(CC3CCCC3)C[C@@H]12)c1cc(Cl)cc(Cl)c1
InChIKey: RUZUQFYMMUPIPE-AYHJJNSGSA-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  3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 367.32, ALogP 4.09, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1cc(C(=O)N(CCc2ccccc2)C2=CC3CCC(C2)N3C)cc(OC)c1OC.Cl.O
InChIKey: LZEQREFXMNPTNL-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  334.7 nM (pChEMBL 6.474999904632568)
Descriptors: MW 436.55, ALogP 4.15, HBA 5, HBD 0, PSA 51.24, QED 0.62
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIKey: RUOYFRNITCZFHV-SFHVURJKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 535.6, ALogP 3.23, HBA 7, HBD 4, PSA 151.51, QED 0.29
Compound (SMILES): CCOC(=O)c1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: IFOWEZCGRQUKHO-UHFFFAOYSA-M
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  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 374.46, ALogP 2.71, HBA 4, HBD 0, PSA 37.83, QED 0.41
Compound (SMILES): Cc1ccc(NCc2nnc3n2CCCCC3)c(C)c1
InChIKey: BLAXMAWNVJIGDP-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 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 270.38, ALogP 3.23, HBA 4, HBD 1, PSA 42.74, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)COc2ccccc2C(=O)NCC(c2ccccc2)N(C)C)cc1Cl
InChIKey: PWSLNADMFIPTSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 481.98, ALogP 4.4, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): CCc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1
InChIKey: READZFPXFYZWRD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 406.57, ALogP 4.92, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1ccc(-c2n[nH]cc2/C=N/NC(=S)NC(C)(C)C)cc1
InChIKey: YXUGKHVWXLEKHW-VCHYOVAHSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 331.45, ALogP 2.68, HBA 4, HBD 3, PSA 74.33, QED 0.46
Compound (SMILES): Cc1cc(C)cc(N2C(=O)C=CC2=O)c1
InChIKey: PECLZIRCLUPWGS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 201.22, ALogP 1.73, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): CSc1ccc(OCC(=O)O)cc1C
InChIKey: DJAIXSIYKNHEBU-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.27, ALogP 2.18, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CCN(CCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1
InChIKey: JNVGGNQFEDWEQU-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 367.52, ALogP 1.69, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2Nc2ccccc21
InChIKey: KVVFXAAMMFTLGN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRB
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 210.24, ALogP 3, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): O=C(Nc1nc[nH]n1)c1cccnc1Cl
InChIKey: KWQLQUCRXPNBLH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.62, ALogP 1.11, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): O=C(C=Cc1ccccc1)CC(c1ccccc1)N1CCOCC1
InChIKey: YFPFQFKTAUHLTR-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 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 321.42, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc2cccnc12
InChIKey: BXFHQJWESXVZLL-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.36, ALogP 4.35, HBA 4, HBD 2, PSA 79.29, QED 0.58
Compound (SMILES): COP(=O)(OC)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: WBIBAACEZLKVDU-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 323.29, ALogP 2.82, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: BMWLGEWJVOSJDJ-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 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.4, ALogP 4.43, HBA 4, HBD 1, PSA 64.36, QED 0.57
Compound (SMILES): CCc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)no1
InChIKey: QNPTYZIGUOYAGH-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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 372.38, ALogP 3.51, HBA 5, HBD 1, PSA 72.95, QED 0.76
Compound (SMILES): CSc1cc(-c2ccco2)oc1C(=O)c1ccco1
InChIKey: IEWHXGSVEBQZLY-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 274.3, ALogP 4.09, HBA 5, HBD 0, PSA 56.49, QED 0.53
Compound (SMILES): Brc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZRXWXINPGPMWQQ-UHFFFAOYSA-M
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  15600 nM (pChEMBL 4.807000160217285)
Descriptors: MW 463.4, ALogP 7.73, HBA 0, HBD 0, PSA 3.88, QED 0.24
Compound (SMILES): O=C(C=Cc1ccccc1)c1cc(Br)ccc1O
InChIKey: JPVAYWFGQZDOGG-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 303.16, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Cc1c(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cnn1C
InChIKey: VFAUNWPZHNNGKI-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  421.3 nM (pChEMBL 6.375)
Descriptors: MW 406.53, ALogP 3.33, HBA 6, HBD 1, PSA 67.98, QED 0.65
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccccc2Cl)cc1Cl
InChIKey: FFJSQBSFYZEUDV-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 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 461.81, ALogP 6.64, HBA 5, HBD 0, PSA 43.6, QED 0.3
Compound (SMILES): O=C(NC[C@@H]1CCCO1)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O
InChIKey: BSDXEAKWYDRBCL-INIZCTEOSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 456.52, ALogP 1.81, HBA 7, HBD 1, PSA 102.01, QED 0.64
Compound (SMILES): Cc1ccc(C)c(-n2c(Cc3cc(O)nc(O)n3)nnc2SC(C)C)c1
InChIKey: CONRFKYSLWTDRK-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  76995 nM (pChEMBL 4.113999843597412)
Descriptors: MW 371.47, ALogP 3.18, HBA 8, HBD 2, PSA 96.95, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(Cl)cc3)CC(=O)N12
InChIKey: VDANWUIZWUZMIF-CHRXXPTBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 487, ALogP 5.13, HBA 3, HBD 0, PSA 49.85, QED 0.52
Compound (SMILES): O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1
InChIKey: UFTROPFHHLJMCU-ANDZZLTPSA-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  8460 nM (pChEMBL 5.072999954223633)
Descriptors: MW 665.79, ALogP 4.5, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): Sc1nnc(-c2ccco2)n1-c1ccc(Br)cc1
InChIKey: LBURKGBEOJKOAH-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.19, ALogP 3.58, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): Cc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1[N+](=O)[O-]
InChIKey: XKPSPSYYHAENDZ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 343.34, ALogP 2.56, HBA 6, HBD 4, PSA 140.96, QED 0.42