lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: HALMNKNJZDZIBI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.65, ALogP 3.03, HBA 5, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cccnc1
InChIKey: KIOPZTQYNSVELJ-XYOKQWHBSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 283.72, ALogP 3.28, HBA 3, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)C(=O)C(=O)c1[nH]cc(C(=O)OCc3ccccc3)c1-2
InChIKey: AVADCSIAVBNFKV-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 532.53, ALogP 3.55, HBA 9, HBD 1, PSA 141.6, QED 0.29
Compound (SMILES): Cl.O=C1C(Br)=C(N2CCN(CCOCCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: ZTXPHSRJNZYSEG-UHFFFAOYSA-N
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: PUBCHEM_BIOASSAY: Dose Response Assay for Inhibitors of the beta-Arrestin-Adaptor Protein 2 Interaction for Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504490, AID504493, AID504541]
Measurement: IC50  7456 nM (pChEMBL 5.126999855041504)
Descriptors: MW 441.28, ALogP 0.71, HBA 8, HBD 3, PSA 110.54, QED 0.44
Compound (SMILES): CN(C)CCOc1ccc(-c2c(-c3ccccc3)sc3ccccc23)cc1
InChIKey: HQDXGLXETMQWFK-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  14966 nM (pChEMBL 4.824999809265137)
Descriptors: MW 373.52, ALogP 6.18, HBA 3, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])cc2sn1-c1ccccc1
InChIKey: RXRSFFJGDGLJIJ-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 = 11620 nM (pChEMBL 4.929999828338623)
Descriptors: MW 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NNC(=O)c1ccccc1
InChIKey: ZDYHCQWSYJWXFU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  4940 nM (pChEMBL 5.306000232696533)
Descriptors: MW 349.32, ALogP 1.27, HBA 7, HBD 2, PSA 127.64, QED 0.48
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1)Cc1ccccc1
InChIKey: VLGSSKKQYCWNRX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 515.68, ALogP 4.96, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): OC(c1nc2cc(F)ccc2[nH]1)C(O)c1nc2cc(F)ccc2[nH]1
InChIKey: GATVUWZGDBORAV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 330.29, ALogP 2.48, HBA 4, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-]
InChIKey: RESAZCYZHZRIHJ-UHFFFAOYSA-M
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 344.6, ALogP 4.9, HBA 2, HBD 2, PSA 40.46, QED 0.27
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: YXWKIWOKIYMBMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 969.21 nM (pChEMBL 6.010000228881836)
Descriptors: MW 487.58, ALogP 2.87, HBA 6, HBD 1, PSA 105.25, QED 0.64
Compound (SMILES): Cc1cccc(-n2sc3cc(F)ccc3c2=O)c1C
InChIKey: NYUGHYQZPZKFGJ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of phosphomannose isomerase (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1cnc(C=NNC(N)=S)c2cccc(N)c12
InChIKey: CKVSOKYEBQAXKF-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 259.34, ALogP 1.29, HBA 4, HBD 3, PSA 89.32, QED 0.33
Compound (SMILES): Cc1c(CCOC(=O)c2ccc(Cl)cc2Cl)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: GIODQUIJBXYVEN-UHFFFAOYSA-M
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 514.25, ALogP 5.7, HBA 4, HBD 0, PSA 47.25, QED 0.23
Compound (SMILES): CCC1CCc2sc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)cc2C1
InChIKey: HFHMZZBOHTVBEJ-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 464.61, ALogP 3.54, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccc(Cl)cc1
InChIKey: YXWIDPAKPFDLLL-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of human purified PMM2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.72, ALogP 3.84, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COc1cc(NC(=O)NCC2CCN(Cc3ccccc3C)CC2)cc(OC)c1OC
InChIKey: ZOQZGQSWXPWHHR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  64700 nM (pChEMBL 4.189000129699707)
Descriptors: MW 427.55, ALogP 4.05, HBA 5, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c2c3c(sc2n1)CCCC3
InChIKey: UZKMXFJXIWPKIR-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 450.56, ALogP 3.61, HBA 7, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FRBRHPUZSWIODD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 303.3, ALogP 2.61, HBA 6, HBD 0, PSA 105.12, QED 0.42
Compound (SMILES): COc1cc(C(=S)NCc2ccccc2)ccc1O
InChIKey: LFFGKJXHHKQPCF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.36, ALogP 2.87, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccncc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: NSERVXSNVYYJSH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor 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 407.54, ALogP 3.48, HBA 6, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCO6)n2)cc1
InChIKey: GERMPJNUXLBCOW-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 505.58, ALogP 4.78, HBA 10, HBD 1, PSA 99.87, QED 0.33
Compound (SMILES): COC1=C(N)C(=O)c2nc(C)ccc2C1=O
InChIKey: FKAAKWCKLUDXOB-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 218.21, ALogP 0.59, HBA 5, HBD 1, PSA 82.28, QED 0.75
Compound (SMILES): Cc1nn(C)c(C(=O)NN=C(S)NCc2ccccc2)c1Cl
InChIKey: HXNIOASGZNEFKP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 337.84, ALogP 2.1, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)c(OC)c1
InChIKey: PWRCXMOFBJYDLW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) using DAMGO by high content imaging beta-arrestin translocation assay
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 518.62, ALogP 2.3, HBA 9, HBD 1, PSA 93.34, QED 0.34
Compound (SMILES): COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C)C24
InChIKey: ZZZYHIMVKOHVIH-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 520.53, ALogP 0.52, HBA 11, HBD 3, PSA 165.89, QED 0.27
Compound (SMILES): N#Cc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIKey: XQEDKYZZOOXEPS-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: TUMSBAZVIAWQKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: PPAR gamma Selectivity Assay For Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 409.38, ALogP 0.45, HBA 9, HBD 1, PSA 154.68, QED 0.41
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc2ccccc2c1
InChIKey: IJUXICAHHHJXOE-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of human purified PMM2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 277.35, ALogP 4.21, HBA 3, HBD 0, PSA 22, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: HALMNKNJZDZIBI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.65, ALogP 3.03, HBA 5, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cccnc1
InChIKey: KIOPZTQYNSVELJ-XYOKQWHBSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.72, ALogP 3.28, HBA 3, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)C(=O)C(=O)c1[nH]cc(C(=O)OCc3ccccc3)c1-2
InChIKey: AVADCSIAVBNFKV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 532.53, ALogP 3.55, HBA 9, HBD 1, PSA 141.6, QED 0.29
Compound (SMILES): Cl.O=C1C(Br)=C(N2CCN(CCOCCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: ZTXPHSRJNZYSEG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 441.28, ALogP 0.71, HBA 8, HBD 3, PSA 110.54, QED 0.44
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NNC(=O)c1ccccc1
InChIKey: ZDYHCQWSYJWXFU-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 36083 nM (pChEMBL 4.440000057220459)
Descriptors: MW 349.32, ALogP 1.27, HBA 7, HBD 2, PSA 127.64, QED 0.48
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-]
InChIKey: RESAZCYZHZRIHJ-UHFFFAOYSA-M
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 < 30390 nM (pChEMBL 4.517000198364258)
Descriptors: MW 344.6, ALogP 4.9, HBA 2, HBD 2, PSA 40.46, QED 0.27
Compound (SMILES): Cc1cccc(-n2sc3cc(F)ccc3c2=O)c1C
InChIKey: NYUGHYQZPZKFGJ-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 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1cnc(C=NNC(N)=S)c2cccc(N)c12
InChIKey: CKVSOKYEBQAXKF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 259.34, ALogP 1.29, HBA 4, HBD 3, PSA 89.32, QED 0.33
Compound (SMILES): Cc1c(CCOC(=O)c2ccc(Cl)cc2Cl)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: GIODQUIJBXYVEN-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 28813 nM (pChEMBL 4.539999961853027)
Descriptors: MW 514.25, ALogP 5.7, HBA 4, HBD 0, PSA 47.25, QED 0.23
Compound (SMILES): CCC1CCc2sc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)cc2C1
InChIKey: HFHMZZBOHTVBEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.61, ALogP 3.54, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 17740 nM (pChEMBL 4.75)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccc(Cl)cc1
InChIKey: YXWIDPAKPFDLLL-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 279.72, ALogP 3.84, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c2c3c(sc2n1)CCCC3
InChIKey: UZKMXFJXIWPKIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 450.56, ALogP 3.61, HBA 7, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FRBRHPUZSWIODD-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 303.3, ALogP 2.61, HBA 6, HBD 0, PSA 105.12, QED 0.42
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccncc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: NSERVXSNVYYJSH-UHFFFAOYSA-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 407.54, ALogP 3.48, HBA 6, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCO6)n2)cc1
InChIKey: GERMPJNUXLBCOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 505.58, ALogP 4.78, HBA 10, HBD 1, PSA 99.87, QED 0.33
Compound (SMILES): COC1=C(N)C(=O)c2nc(C)ccc2C1=O
InChIKey: FKAAKWCKLUDXOB-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 218.21, ALogP 0.59, HBA 5, HBD 1, PSA 82.28, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)c(OC)c1
InChIKey: PWRCXMOFBJYDLW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor (unknown origin) using SNC-80 by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 518.62, ALogP 2.3, HBA 9, HBD 1, PSA 93.34, QED 0.34
Compound (SMILES): N#Cc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIKey: XQEDKYZZOOXEPS-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: TUMSBAZVIAWQKX-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 = 9227 nM (pChEMBL 5.039999961853027)
Descriptors: MW 409.38, ALogP 0.45, HBA 9, HBD 1, PSA 154.68, QED 0.41
Compound (SMILES): COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)C(=O)C(=O)c1[nH]cc(C(=O)OCc3ccccc3)c1-2
InChIKey: AVADCSIAVBNFKV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
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 OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92365 nM (pChEMBL 4.033999919891357)
Descriptors: MW 532.53, ALogP 3.55, HBA 9, HBD 1, PSA 141.6, QED 0.29
Compound (SMILES): Cl.O=C1C(Br)=C(N2CCN(CCOCCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: ZTXPHSRJNZYSEG-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 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 441.28, ALogP 0.71, HBA 8, HBD 3, PSA 110.54, QED 0.44
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NNC(=O)c1ccccc1
InChIKey: ZDYHCQWSYJWXFU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 349.32, ALogP 1.27, HBA 7, HBD 2, PSA 127.64, QED 0.48
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 8134.9 nM (pChEMBL 5.090000152587891)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-]
InChIKey: RESAZCYZHZRIHJ-UHFFFAOYSA-M
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 344.6, ALogP 4.9, HBA 2, HBD 2, PSA 40.46, QED 0.27
Compound (SMILES): Cc1cnc(C=NNC(N)=S)c2cccc(N)c12
InChIKey: CKVSOKYEBQAXKF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 259.34, ALogP 1.29, HBA 4, HBD 3, PSA 89.32, QED 0.33
Compound (SMILES): Cc1c(CCOC(=O)c2ccc(Cl)cc2Cl)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: GIODQUIJBXYVEN-UHFFFAOYSA-M
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 = 13050 nM (pChEMBL 4.880000114440918)
Descriptors: MW 514.25, ALogP 5.7, HBA 4, HBD 0, PSA 47.25, QED 0.23
Compound (SMILES): CCC1CCc2sc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)cc2C1
InChIKey: HFHMZZBOHTVBEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.61, ALogP 3.54, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c2c3c(sc2n1)CCCC3
InChIKey: UZKMXFJXIWPKIR-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.56, ALogP 3.61, HBA 7, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FRBRHPUZSWIODD-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 303.3, ALogP 2.61, HBA 6, HBD 0, PSA 105.12, QED 0.42
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccncc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: NSERVXSNVYYJSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 407.54, ALogP 3.48, HBA 6, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCO6)n2)cc1
InChIKey: GERMPJNUXLBCOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 505.58, ALogP 4.78, HBA 10, HBD 1, PSA 99.87, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)c(OC)c1
InChIKey: PWRCXMOFBJYDLW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists 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, AID2420]
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 518.62, ALogP 2.3, HBA 9, HBD 1, PSA 93.34, QED 0.34
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: TUMSBAZVIAWQKX-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9227 nM (pChEMBL 5.039999961853027)
Descriptors: MW 409.38, ALogP 0.45, HBA 9, HBD 1, PSA 154.68, QED 0.41
Compound (SMILES): Cl.O=C1C(Br)=C(N2CCN(CCOCCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: ZTXPHSRJNZYSEG-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 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 441.28, ALogP 0.71, HBA 8, HBD 3, PSA 110.54, QED 0.44
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NNC(=O)c1ccccc1
InChIKey: ZDYHCQWSYJWXFU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  84600 nM (pChEMBL 4.072999954223633)
Descriptors: MW 349.32, ALogP 1.27, HBA 7, HBD 2, PSA 127.64, QED 0.48
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-]
InChIKey: RESAZCYZHZRIHJ-UHFFFAOYSA-M
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 = 5004 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.6, ALogP 4.9, HBA 2, HBD 2, PSA 40.46, QED 0.27
Compound (SMILES): Cc1cnc(C=NNC(N)=S)c2cccc(N)c12
InChIKey: CKVSOKYEBQAXKF-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  8740 nM (pChEMBL 5.058000087738037)
Descriptors: MW 259.34, ALogP 1.29, HBA 4, HBD 3, PSA 89.32, QED 0.33
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FRBRHPUZSWIODD-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 303.3, ALogP 2.61, HBA 6, HBD 0, PSA 105.12, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)c(OC)c1
InChIKey: PWRCXMOFBJYDLW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 518.62, ALogP 2.3, HBA 9, HBD 1, PSA 93.34, QED 0.34
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: TUMSBAZVIAWQKX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 409.38, ALogP 0.45, HBA 9, HBD 1, PSA 154.68, QED 0.41
Compound (SMILES): Cl.O=C1C(Br)=C(N2CCN(CCOCCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: ZTXPHSRJNZYSEG-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 441.28, ALogP 0.71, HBA 8, HBD 3, PSA 110.54, QED 0.44
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-]
InChIKey: RESAZCYZHZRIHJ-UHFFFAOYSA-M
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  85960 nM (pChEMBL 4.065999984741211)
Descriptors: MW 344.6, ALogP 4.9, HBA 2, HBD 2, PSA 40.46, QED 0.27
Compound (SMILES): Cc1cnc(C=NNC(N)=S)c2cccc(N)c12
InChIKey: CKVSOKYEBQAXKF-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  2830 nM (pChEMBL 5.547999858856201)
Descriptors: MW 259.34, ALogP 1.29, HBA 4, HBD 3, PSA 89.32, QED 0.33
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-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 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FRBRHPUZSWIODD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 303.3, ALogP 2.61, HBA 6, HBD 0, PSA 105.12, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)c(OC)c1
InChIKey: PWRCXMOFBJYDLW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 518.62, ALogP 2.3, HBA 9, HBD 1, PSA 93.34, QED 0.34
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: TUMSBAZVIAWQKX-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 = 9227 nM (pChEMBL 5.039999961853027)
Descriptors: MW 409.38, ALogP 0.45, HBA 9, HBD 1, PSA 154.68, QED 0.41
Compound (SMILES): Cl.O=C1C(Br)=C(N2CCN(CCOCCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: ZTXPHSRJNZYSEG-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 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 441.28, ALogP 0.71, HBA 8, HBD 3, PSA 110.54, QED 0.44
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FRBRHPUZSWIODD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 S167A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 303.3, ALogP 2.61, HBA 6, HBD 0, PSA 105.12, QED 0.42
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: TUMSBAZVIAWQKX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 31354 nM (pChEMBL 4.5)
Descriptors: MW 409.38, ALogP 0.45, HBA 9, HBD 1, PSA 154.68, QED 0.41