lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(c2nnc(Cc3ccccc3)o2)CC(c2c(Cl)cccc2Cl)=NO1
InChIKey: ZXXSKBPIVDIOFK-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 388.25, ALogP 5.01, HBA 5, HBD 0, PSA 60.51, QED 0.63
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: FHQXTKMMACPXRS-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 462.98, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(C)=O)CC4)n3n2)cc1
InChIKey: APQIVKLWLHXSLW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1470 nM (pChEMBL 5.833000183105469)
Descriptors: MW 427.51, ALogP 3.74, HBA 6, HBD 0, PSA 62.97, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIKey: BDHSTNWDSOIJGT-SAPNQHFASA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 381.48, ALogP 4.68, HBA 4, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(NC(=O)c2ccc(Br)cc2)cc1
InChIKey: LDJDUPYUAUBCRL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 403.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): C#Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: HIHRDBPZNHRLGO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  7340 nM (pChEMBL 5.133999824523926)
Descriptors: MW 431.88, ALogP 3.59, HBA 6, HBD 0, PSA 66.88, QED 0.46
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf in the presence of 100uM ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
InChIKey: GEUQUSZFVWZXJI-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  100000 nM (pChEMBL 4)
Descriptors: MW 365.39, ALogP 3.04, HBA 7, HBD 1, PSA 94.31, QED 0.62
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCCC3)C(=O)C2=O)C1=O
InChIKey: HUXRHDPNLCAMHC-QRIZJJBVSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  61890 nM (pChEMBL 4.208000183105469)
Descriptors: MW 733.95, ALogP 4.59, HBA 6, HBD 2, PSA 113.5, QED 0.2
Compound (SMILES): CN(/N=C/c1c[nH]c2ccccc12)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
InChIKey: NKQCPSVTSXJNLY-KIBLKLHPSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 430.27, ALogP 4.63, HBA 5, HBD 1, PSA 66.28, QED 0.38
Compound (SMILES): CC[C@H](C)C1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: ZKWQQXZUCOBISE-PGUPVMQBSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 914.14, ALogP 5.52, HBA 14, HBD 3, PSA 178.93, QED 0.19
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: VTCOZMVBTZEIOL-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 314.77, ALogP 4.89, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: YHSOQXNVTFGYLD-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  92 nM (pChEMBL 7.035999774932861)
Descriptors: MW 434.57, ALogP 3.06, HBA 5, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NC2CCCC2)[C@@H](OC(=O)NC2CCCC2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: NOSOBIZNEAAQRN-UWPQIUOOSA-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 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 641.75, ALogP 2.27, HBA 10, HBD 2, PSA 158.04, QED 0.4
Compound (SMILES): C=CCn1c(C)c(C(=O)OCC)c2cc(O)c3ccccc3c21
InChIKey: AXFOJWBKABUPDM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67037 nM (pChEMBL 4.173999786376953)
Descriptors: MW 309.37, ALogP 4.17, HBA 4, HBD 1, PSA 51.46, QED 0.58
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3sccc3C)sc2c1
InChIKey: RTNBVCDVVVYNGZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 330.48, ALogP 5.26, HBA 4, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cc1cccc(-c2nc(/C=C/c3ccc(F)cc3)no2)c1
InChIKey: DLCXJOWLZSAYFQ-JXMROGBWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 280.3, ALogP 4.35, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCCCCC1
InChIKey: OEPGAQXLFLJTLD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 284.36, ALogP 3.06, HBA 2, HBD 1, PSA 53.17, QED 0.68
Compound (SMILES): Cc1csc(C(=O)Nc2nc3ccc(Cl)cc3s2)c1
InChIKey: GSWSOJBJDCPSEK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 308.82, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: CISQKQQYHKCOET-NTISSMGPSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2225 nM (pChEMBL 5.6529998779296875)
Descriptors: MW 428.48, ALogP 2.51, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CSc1nnc(CN2CCOCC2)n1C
InChIKey: LRCRGOZJKFSQBI-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  24676 nM (pChEMBL 4.607999801635742)
Descriptors: MW 440.37, ALogP 2.45, HBA 7, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): COc1cccc(N2[C@@H](CC(=O)O)c3cc(C(F)(F)F)ccc3S2(=O)=O)c1
InChIKey: VSCVLJMXUFQLBZ-AWEZNQCLSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  31700 nM (pChEMBL 4.499000072479248)
Descriptors: MW 401.36, ALogP 3.44, HBA 4, HBD 1, PSA 83.91, QED 0.85
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: MIOBVVLQRDBLFM-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  28 nM (pChEMBL 7.552999973297119)
Descriptors: MW 514.4, ALogP 3.23, HBA 4, HBD 3, PSA 80.47, QED 0.49
Compound (SMILES): Clc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DUPGXDAWTFRZNM-VCHYOVAHSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 269.74, ALogP 4.27, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3ccccc3)oc2c1
InChIKey: HBFCXUKFPWQBNS-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 252.27, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3s2)oc2ccccc12
InChIKey: HYJYGBQLUHTXCD-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.36, ALogP 4.6, HBA 4, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): Cc1cc(N2CCN(c3ccncc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ACIKTXFATUSXCK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  11400 nM (pChEMBL 4.942999839782715)
Descriptors: MW 304.4, ALogP 3.26, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CC(=NNC(=S)N1CCCC1)c1ccccn1
InChIKey: KJWUMRFUJFIVGM-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 248.35, ALogP 1.78, HBA 3, HBD 1, PSA 40.52, QED 0.49
Compound (SMILES): C#Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: HIHRDBPZNHRLGO-UHFFFAOYSA-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 = 5105 nM (pChEMBL 5.289999961853027)
Descriptors: MW 431.88, ALogP 3.59, HBA 6, HBD 0, PSA 66.88, QED 0.46
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in the presence of 20uM ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CN(/N=C/c1c[nH]c2ccccc12)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
InChIKey: NKQCPSVTSXJNLY-KIBLKLHPSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 430.27, ALogP 4.63, HBA 5, HBD 1, PSA 66.28, QED 0.38
Compound (SMILES): CC[C@H](C)C1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: ZKWQQXZUCOBISE-PGUPVMQBSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 914.14, ALogP 5.52, HBA 14, HBD 3, PSA 178.93, QED 0.19
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: VTCOZMVBTZEIOL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 314.77, ALogP 4.89, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: YHSOQXNVTFGYLD-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 434.57, ALogP 3.06, HBA 5, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3sccc3C)sc2c1
InChIKey: RTNBVCDVVVYNGZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 330.48, ALogP 5.26, HBA 4, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cc1cccc(-c2nc(/C=C/c3ccc(F)cc3)no2)c1
InChIKey: DLCXJOWLZSAYFQ-JXMROGBWSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 280.3, ALogP 4.35, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCCCCC1
InChIKey: OEPGAQXLFLJTLD-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 284.36, ALogP 3.06, HBA 2, HBD 1, PSA 53.17, QED 0.68
Compound (SMILES): Cc1csc(C(=O)Nc2nc3ccc(Cl)cc3s2)c1
InChIKey: GSWSOJBJDCPSEK-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.82, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: CISQKQQYHKCOET-NTISSMGPSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 428.48, ALogP 2.51, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: MIOBVVLQRDBLFM-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 514.4, ALogP 3.23, HBA 4, HBD 3, PSA 80.47, QED 0.49
Compound (SMILES): Clc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DUPGXDAWTFRZNM-VCHYOVAHSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 269.74, ALogP 4.27, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3ccccc3)oc2c1
InChIKey: HBFCXUKFPWQBNS-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.27, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3s2)oc2ccccc12
InChIKey: HYJYGBQLUHTXCD-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.36, ALogP 4.6, HBA 4, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): Cc1cc(N2CCN(c3ccncc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ACIKTXFATUSXCK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  8180 nM (pChEMBL 5.086999893188477)
Descriptors: MW 304.4, ALogP 3.26, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): C#Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: HIHRDBPZNHRLGO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 431.88, ALogP 3.59, HBA 6, HBD 0, PSA 66.88, QED 0.46
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 in the presence of 5uM ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CN(/N=C/c1c[nH]c2ccccc12)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
InChIKey: NKQCPSVTSXJNLY-KIBLKLHPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.27, ALogP 4.63, HBA 5, HBD 1, PSA 66.28, QED 0.38
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): C#Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: HIHRDBPZNHRLGO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1980 nM (pChEMBL 5.703000068664551)
Descriptors: MW 431.88, ALogP 3.59, HBA 6, HBD 0, PSA 66.88, QED 0.46
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 in the presence of 20uM ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CN(/N=C/c1c[nH]c2ccccc12)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
InChIKey: NKQCPSVTSXJNLY-KIBLKLHPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.27, ALogP 4.63, HBA 5, HBD 1, PSA 66.28, QED 0.38
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): C#Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: HIHRDBPZNHRLGO-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 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 431.88, ALogP 3.59, HBA 6, HBD 0, PSA 66.88, QED 0.46
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as [33P]gamma-ATP incorporation into substrate after 40 mins by scintillation counting
Measurement: IC50 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CN(/N=C/c1c[nH]c2ccccc12)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
InChIKey: NKQCPSVTSXJNLY-KIBLKLHPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.27, ALogP 4.63, HBA 5, HBD 1, PSA 66.28, QED 0.38
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: inhibition of RAF1
Measurement: IC50 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CN(/N=C/c1c[nH]c2ccccc12)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
InChIKey: NKQCPSVTSXJNLY-KIBLKLHPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 119.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.27, ALogP 4.63, HBA 5, HBD 1, PSA 66.28, QED 0.38
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V599E mutant
Measurement: IC50 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CN(/N=C/c1c[nH]c2ccccc12)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
InChIKey: NKQCPSVTSXJNLY-KIBLKLHPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.27, ALogP 4.63, HBA 5, HBD 1, PSA 66.28, QED 0.38
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using [gamma-33P]ATP after 40 mins by scintillation counting
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CN(/N=C/c1c[nH]c2ccccc12)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
InChIKey: NKQCPSVTSXJNLY-KIBLKLHPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 430.27, ALogP 4.63, HBA 5, HBD 1, PSA 66.28, QED 0.38
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-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 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CN(/N=C/c1c[nH]c2ccccc12)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
InChIKey: NKQCPSVTSXJNLY-KIBLKLHPSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 430.27, ALogP 4.63, HBA 5, HBD 1, PSA 66.28, QED 0.38
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human Sirt5 deacetylation activity using FKRGVL-acetylLys-EYGVKV as substrate measured for 15 mins by MS analysis
Measurement: IC50 = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human Sirt5 desuccinylation activity using SKEYFS-succinylLys-QK as substrate measured for 15 mins by MS analysis
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-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 = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRAF1 (unknown origin) at 10 uM
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-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 = 4353 nM (pChEMBL 5.360000133514404)
Descriptors: MW 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V599E mutant (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 10.71 nM (pChEMBL 7.96999979019165)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: Myocilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99972
Assay: Binding affinity myocilin-OLF domain (unknown origin) by SRP assay
Measurement: Kd = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32