lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(F)cc1
InChIKey: FDTNOJJVSFIKKK-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91147 nM (pChEMBL 4.039999961853027)
Descriptors: MW 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2C1c1cccc(OC)c1
InChIKey: PRKYYRSNDWFECB-GRSHGNNSSA-N
Target: 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 = 49667 nM (pChEMBL 4.300000190734863)
Descriptors: MW 577.44, ALogP 3.58, HBA 9, HBD 1, PSA 116.42, QED 0.41
Compound (SMILES): CCN(CC)CCCC(C)n1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21.O=S(=O)(O)O
InChIKey: AQQZAHFUJIPVSM-UHFFFAOYSA-N
Target: 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 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.89, ALogP 2.92, HBA 6, HBD 1, PSA 83.88, QED 0.63
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2sc(Nc3ccccc3)nc2Cl)c1
InChIKey: MCHMETIOXGKJJS-WYMPLXKRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.97, ALogP 5.5, HBA 6, HBD 2, PSA 75.61, QED 0.36
Compound (SMILES): Cn1sc2ccccc2c1=O
InChIKey: RDWXSJCICPOOKO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 165.22, ALogP 1.6, HBA 3, HBD 0, PSA 22, QED 0.58
Compound (SMILES): O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)NCc1ccc2c(c1)OCO2
InChIKey: VHYMTONJMUPWNU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 453.59, ALogP 4.58, HBA 7, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn34)o2)cc1
InChIKey: YLUGBLWPEQPYRP-OEAKJJBVSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.38, ALogP 5.51, HBA 7, HBD 0, PSA 99.08, QED 0.22
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: FHZZAIRIVDIBAH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIKey: OKDOWSAOKIDKJI-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 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 284.34, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2sc(Nc3ccccc3)nc2Cl)c1
InChIKey: MCHMETIOXGKJJS-WYMPLXKRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.97, ALogP 5.5, HBA 6, HBD 2, PSA 75.61, QED 0.36
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2sc(Nc3ccccc3)nc2Cl)c1
InChIKey: MCHMETIOXGKJJS-WYMPLXKRSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3342 nM (pChEMBL 5.480000019073486)
Descriptors: MW 442.97, ALogP 5.5, HBA 6, HBD 2, PSA 75.61, QED 0.36
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2sc(Nc3ccccc3)nc2Cl)c1
InChIKey: MCHMETIOXGKJJS-WYMPLXKRSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 442.97, ALogP 5.5, HBA 6, HBD 2, PSA 75.61, QED 0.36
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIKey: CGMJQQJSWIRRRL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 349.62, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2=NO
InChIKey: LMHSTOFRBYSVEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 8404 nM (pChEMBL 5.079999923706055)
Descriptors: MW 240.22, ALogP 2.8, HBA 4, HBD 1, PSA 75.73, QED 0.4
Compound (SMILES): Cc1ccc(N=Cc2sccc2C)cc1C
InChIKey: FYRBWATZKJFTRA-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.35, ALogP 4.42, HBA 2, HBD 0, PSA 12.36, QED 0.68
Compound (SMILES): Cc1ccsc1C=Nc1ccccc1O
InChIKey: JKFAGSPROSESBM-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.29, ALogP 3.51, HBA 3, HBD 1, PSA 32.59, QED 0.77
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1OC
InChIKey: LHHTXKGWAXRVLN-UYRXBGFRSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 12898 nM (pChEMBL 4.889999866485596)
Descriptors: MW 486.57, ALogP 4.02, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2ccccc2)N1c1nccs1
InChIKey: VHXHKBJDBDGPEJ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.39, ALogP 4, HBA 5, HBD 0, PSA 63.41, QED 0.54
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc2C1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: AONZACXEEZRNMD-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 412.45, ALogP 4.24, HBA 5, HBD 0, PSA 72.64, QED 0.47
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIKey: CGMJQQJSWIRRRL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 349.62, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIKey: CGMJQQJSWIRRRL-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 349.62, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIKey: CGMJQQJSWIRRRL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 349.62, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIKey: CGMJQQJSWIRRRL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 349.62, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): Cc1ccc(N=Cc2sccc2C)cc1C
InChIKey: FYRBWATZKJFTRA-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.35, ALogP 4.42, HBA 2, HBD 0, PSA 12.36, QED 0.68
Compound (SMILES): Cc1ccsc1C=Nc1ccccc1O
InChIKey: JKFAGSPROSESBM-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.29, ALogP 3.51, HBA 3, HBD 1, PSA 32.59, QED 0.77
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1OC
InChIKey: LHHTXKGWAXRVLN-UYRXBGFRSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 12898 nM (pChEMBL 4.889999866485596)
Descriptors: MW 486.57, ALogP 4.02, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2ccccc2)N1c1nccs1
InChIKey: VHXHKBJDBDGPEJ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.39, ALogP 4, HBA 5, HBD 0, PSA 63.41, QED 0.54
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc2C1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: AONZACXEEZRNMD-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 412.45, ALogP 4.24, HBA 5, HBD 0, PSA 72.64, QED 0.47
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIKey: CGMJQQJSWIRRRL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 349.62, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIKey: CGMJQQJSWIRRRL-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 349.62, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIKey: CGMJQQJSWIRRRL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 349.62, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): N#CC1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(CCc2ccccc2)CC1
InChIKey: AYGFADNRIUKNFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.35, ALogP 4.57, HBA 3, HBD 1, PSA 56.13, QED 0.75
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2ccccc2OC)CC1
InChIKey: PVMXWBBEWBMXRG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.54, ALogP 2.9, HBA 7, HBD 1, PSA 86.33, QED 0.58
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2cccc(OC)c2)CC1
InChIKey: VZGTZGJZKSGJBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 456.54, ALogP 2.9, HBA 7, HBD 1, PSA 86.33, QED 0.58
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2ccc(OC)cc2)CC1
InChIKey: QVJDTMWTEMTFAP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 456.54, ALogP 2.9, HBA 7, HBD 1, PSA 86.33, QED 0.58
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2ccccc2C(F)(F)F)CC1
InChIKey: VJXCFGVLZTZESE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.51, ALogP 3.91, HBA 6, HBD 1, PSA 77.1, QED 0.56
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIKey: PKSQCZGMVVHHOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.51, ALogP 3.91, HBA 6, HBD 1, PSA 77.1, QED 0.56
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: ZHWCVAXYZZACNH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 494.51, ALogP 3.91, HBA 6, HBD 1, PSA 77.1, QED 0.56
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(CC2=Cc3ccccc3OC2(C)C)CC1
InChIKey: NTZMZQMSENGDJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 508.62, ALogP 3.94, HBA 7, HBD 1, PSA 86.33, QED 0.54
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CCC(=O)O)C2
InChIKey: KYDLFNMKNFOMEK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminescence assay
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 446.51, ALogP 4.2, HBA 7, HBD 1, PSA 112.48, QED 0.57
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1C#N
InChIKey: BVAJDOKRKXCEOR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminescence assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.43, ALogP 3.15, HBA 7, HBD 1, PSA 96.86, QED 0.75
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CC(=O)N[C@@H](C)CO)C2
InChIKey: VTHJWDKDWWJBFE-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminescence assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 489.58, ALogP 3.23, HBA 8, HBD 2, PSA 124.51, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N
InChIKey: MSPRXNQLTFALLV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminescence assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.52, ALogP 2.82, HBA 8, HBD 2, PSA 115.64, QED 0.57
Compound (SMILES): COc1ccccc1-n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O
InChIKey: ASPSDFULUMJNFV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 444.49, ALogP 2.95, HBA 7, HBD 0, PSA 80.81, QED 0.47
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-n1c(CN2CCNCC2)nc2ccccc2c1=O
InChIKey: MRNMAAQHIHYDLT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.42, ALogP 2.82, HBA 6, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1-n1c(CN2CCNCC2)nc2ccccc2c1=O
InChIKey: BDDCLDRLILJZPQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 395.42, ALogP 1.71, HBA 8, HBD 1, PSA 102.53, QED 0.52
Compound (SMILES): CCNc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O
InChIKey: HCLNKCJLLGQVMU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 363.46, ALogP 2.22, HBA 6, HBD 2, PSA 62.19, QED 0.73
Compound (SMILES): O=c1c2ccccc2nc(CN2CCNCC2)n1-c1ccccc1OCc1ccccc1
InChIKey: NNFABBAAEQFFAN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 426.52, ALogP 3.37, HBA 6, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): CC(C)COc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O
InChIKey: DDZYBRMWOKGCHN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 392.5, ALogP 2.83, HBA 6, HBD 1, PSA 59.39, QED 0.7
Compound (SMILES): CCSc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O
InChIKey: HHVZITOLHMONBI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.52, ALogP 2.9, HBA 6, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(CC4CCOCC4)c4c(cc23)OCO4)C1(C)C
InChIKey: RPYAZLICDPOZAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 481.63, ALogP 5.63, HBA 6, HBD 0, PSA 58.92, QED 0.5
Compound (SMILES): N#C/C(=C\c1cn(CCN2CCCCC2)c2ccccc12)S(=O)(=O)c1ccccc1
InChIKey: POKYNGYPBLSLFO-OQKWZONESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 419.55, ALogP 4.47, HBA 5, HBD 0, PSA 66.1, QED 0.55
Compound (SMILES): CCOC(=O)/C(=C/c1cn(CCN2CCCCC2)c2ccccc12)C(=O)c1ccccc1
InChIKey: DSKDBMUPKFMBDZ-LYBHJNIJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 4.96, HBA 5, HBD 0, PSA 51.54, QED 0.17
Compound (SMILES): N#C/C(=C\c1cn(CCN2CCOCC2)c2ccccc12)S(=O)(=O)c1ccccc1
InChIKey: SRTMLRVZSLOOCF-LTGZKZEYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 421.52, ALogP 3.31, HBA 6, HBD 0, PSA 75.33, QED 0.57
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(F)cc3)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+].[Na+]
InChIKey: HHXXSKSTEDUBOM-MQFFCBPRSA-L
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of MAG -Fc chimera expressed in CHO cells using NeuAc alpha2-3Galbeta1-4GlcNAc-R coupled biotinylated polyacrylamide after 30 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1244.15
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(C(CO)CO)C4)no2)cc1C#N
InChIKey: KNSNIMFBLSWAKH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminescence assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.5, ALogP 2.61, HBA 9, HBD 2, PSA 124.87, QED 0.56
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CCN(C(CO)CO)C2
InChIKey: MVGFNFSGZKTVHD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminescence assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.51, ALogP 2.48, HBA 9, HBD 2, PSA 128.53, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)C4)no2)cc1C#N
InChIKey: CRBLLNHYYCHVFC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminescence assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.5, ALogP 2.77, HBA 8, HBD 2, PSA 115.64, QED 0.58
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2
InChIKey: GOJFPSNMWCYOTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.52, ALogP 3.08, HBA 8, HBD 2, PSA 115.64, QED 0.57
Compound (SMILES): CCOc1ccccc1-n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cccc(C)c2c1=O
InChIKey: BNSKPKDLQSFZNN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 472.55, ALogP 3.64, HBA 7, HBD 0, PSA 80.81, QED 0.43
Compound (SMILES): CCOc1ccccc1-n1c(CN2CCN(C(C)=O)CC2)nc2ccccc2c1=O
InChIKey: KUHZMSIGQHNCJO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 406.49, ALogP 2.45, HBA 6, HBD 0, PSA 67.67, QED 0.65
Compound (SMILES): CCOc1ccccc1-n1c(CN2CCN(C(=O)c3ccccc3)CC2)nc2ccccc2c1=O
InChIKey: DYNRGNABGLATMU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 468.56, ALogP 3.74, HBA 6, HBD 0, PSA 67.67, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccccc2OCC)CC1
InChIKey: HEDSBARVKGSCPU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 436.51, ALogP 3.06, HBA 7, HBD 0, PSA 76.9, QED 0.59
Compound (SMILES): CCOc1ccccc1-n1c(CN2CCN(C)CC2)nc2ccccc2c1=O
InChIKey: JTWPBQZMXSQRCM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.48, ALogP 2.53, HBA 6, HBD 0, PSA 50.6, QED 0.68
Compound (SMILES): CCOc1ccccc1-n1c(CN2CCN(Cc3ccccc3)CC2)nc2ccccc2c1=O
InChIKey: AOQNJFJGVODSPQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 454.57, ALogP 4.1, HBA 6, HBD 0, PSA 50.6, QED 0.42
Compound (SMILES): CCOc1ccccc1-n1c(CC2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O
InChIKey: STWNJTXRYGHYPL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 457.53, ALogP 4.47, HBA 6, HBD 0, PSA 77.57, QED 0.43
Compound (SMILES): CCOc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O
InChIKey: OBWOSMGNXYUDFB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.45, ALogP 2.19, HBA 6, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): CCOc1ccccc1-n1c(CN2CCCNCC2)nc2ccccc2c1=O
InChIKey: KQKLUZQUFDIROG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.48, ALogP 2.58, HBA 6, HBD 1, PSA 59.39, QED 0.74
Compound (SMILES): CCOc1ccccc1-n1c(CN2CCOCC2)nc2ccccc2c1=O
InChIKey: LBYMXYKJEFYOHF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human ME180 cells by HRE3-Bla-luciferase reporter gene assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 365.43, ALogP 2.62, HBA 6, HBD 0, PSA 56.59, QED 0.7
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2ccccc2OC)CC1
InChIKey: BTRXHJYIVCIJKZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.38, ALogP 4.19, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2cccc(OC)c2)CC1
InChIKey: RORMPOQGQPWLOK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 465.38, ALogP 4.19, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2ccc(OC)cc2)CC1
InChIKey: UWDMHXWMJHLZEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.38, ALogP 4.19, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2ccccc2C(F)(F)F)CC1
InChIKey: RWQSOMRDQCSUAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 503.35, ALogP 5.2, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIKey: POQITDHZMAIZIM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 503.35, ALogP 5.2, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: YXGKGJSDCOONRV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 503.35, ALogP 5.2, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(CC2=Cc3ccccc3OC2(C)C)CC1
InChIKey: LDMAQZOMRUIAML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 13830 nM (pChEMBL 4.860000133514404)
Descriptors: MW 517.45, ALogP 5.23, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): COc1ccccc1CN1CCC(C#N)(CNC(=O)c2cc(CC(C)C)n(-c3ccccc3)n2)CC1
InChIKey: PZXSUDLUONSZFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 485.63, ALogP 4.62, HBA 6, HBD 1, PSA 83.18, QED 0.48
Compound (SMILES): COc1cccc(CN2CCC(C#N)(CNC(=O)c3cc(CC(C)C)n(-c4ccccc4)n3)CC2)c1
InChIKey: RVDYVDUQVFHECF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 485.63, ALogP 4.62, HBA 6, HBD 1, PSA 83.18, QED 0.48
Compound (SMILES): COc1ccc(CN2CCC(C#N)(CNC(=O)c3cc(CC(C)C)n(-c4ccccc4)n3)CC2)cc1
InChIKey: OUZYKJHGPNCTSC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 485.63, ALogP 4.62, HBA 6, HBD 1, PSA 83.18, QED 0.48
Compound (SMILES): CC(C)Cc1cc(C(=O)NCC2(C#N)CCN(Cc3ccccc3C(F)(F)F)CC2)nn1-c1ccccc1
InChIKey: DPTRCDFPVZGURD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 523.6, ALogP 5.63, HBA 5, HBD 1, PSA 73.95, QED 0.42
Compound (SMILES): CC(C)Cc1cc(C(=O)NCC2(C#N)CCN(CC3=Cc4ccccc4OC3(C)C)CC2)nn1-c1ccccc1
InChIKey: LSHUNKMXYGEGKQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 537.71, ALogP 5.66, HBA 6, HBD 1, PSA 83.18, QED 0.4
Compound (SMILES): CC(C)Cc1cc(C(=O)NCC2(C#N)CCN(CCc3ccccc3)CC2)nn1-c1ccccc1
InChIKey: MOBKDWMWOOVQRE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.63, ALogP 4.65, HBA 5, HBD 1, PSA 73.95, QED 0.5
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC2(C(=O)O)CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1.Cl
InChIKey: FUYNHWXRPVETKE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel alpha1G expressed in human HEK293 cells assessed as KCl-induced depolarization after 60 mins by FDSS6000 assay
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 480.48, ALogP 3.82, HBA 5, HBD 2, PSA 88.1, QED 0.6
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(O)cc12
InChIKey: RIUPLDUFZCXCHM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 14160 nM (pChEMBL 4.849999904632568)
Descriptors: MW 228.2, ALogP 2.36, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(CN3CCC(O)CC3)c(O)c(O)c(O)c12
InChIKey: HERQHVGZVXIZFB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 383.4, ALogP 2.53, HBA 7, HBD 4, PSA 114.37, QED 0.51
Compound (SMILES): CC1CCCCN1Cc1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: RXMXCZDBFKUQIM-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 381.43, ALogP 3.95, HBA 6, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(CN3CCCC(O)C3)c(O)c(O)c(O)c12
InChIKey: AUFAAUAWYPNKGY-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 383.4, ALogP 2.53, HBA 7, HBD 4, PSA 114.37, QED 0.51
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(CN3CCC(CO)CC3)c(O)cc(O)c12
InChIKey: HJKHNOCKPCJDJX-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 381.43, ALogP 3.08, HBA 6, HBD 3, PSA 94.14, QED 0.64
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(CN3CCCCC3)c(O)cc(O)c12
InChIKey: OLLXXURQYVYKQL-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 383.4, ALogP 3.27, HBA 7, HBD 4, PSA 114.37, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(CN3CCCC(O)C3)c(O)cc(O)c12
InChIKey: DTHDZWSVDGQKHP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 399.4, ALogP 2.24, HBA 8, HBD 5, PSA 134.6, QED 0.42
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(CN3CCC(CO)CC3)c(O)cc(O)c12
InChIKey: SULGNPQRNRWMFG-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 413.43, ALogP 2.49, HBA 8, HBD 5, PSA 134.6, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(CN3CCOCC3)c(O)cc(O)c12
InChIKey: MLZQXXWVMYPHDQ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 385.37, ALogP 2.11, HBA 8, HBD 4, PSA 123.6, QED 0.51
Compound (SMILES): CN1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)CC1
InChIKey: NUUFSPDMNRIGGO-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 398.42, ALogP 2.03, HBA 8, HBD 4, PSA 117.61, QED 0.5
Compound (SMILES): C[C@@H]1COC[C@H](C)N1Cc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
InChIKey: BVJOFMBWCVRLOU-TXEJJXNPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 413.43, ALogP 2.89, HBA 8, HBD 4, PSA 123.6, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCOCC3)c(O)cc(O)c12
InChIKey: HPZGQQLASBQAHD-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.37, ALogP 2.41, HBA 7, HBD 3, PSA 103.37, QED 0.65
Compound (SMILES): CC1CCCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C1
InChIKey: WISJEXBAGFPBGB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 381.43, ALogP 3.81, HBA 6, HBD 3, PSA 94.14, QED 0.64
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccccc4)CC3)c(O)cc(O)c12
InChIKey: ICPYGXSWANWTMJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 458.51, ALogP 3.89, HBA 7, HBD 3, PSA 97.38, QED 0.42
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3[C@H](O)COC[C@@H]3O)c(O)cc(O)c12
InChIKey: FSCFQBKLMFYTNN-HDICACEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 401.37, ALogP 1.05, HBA 9, HBD 5, PSA 143.83, QED 0.43
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(Cc4ccccc4)CC3)c(O)cc(O)c12
InChIKey: GDVSQKWQLJCJIR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 457.53, ALogP 5.03, HBA 6, HBD 3, PSA 94.14, QED 0.39
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCCC(O)C3)c(O)cc(O)c12
InChIKey: GANKLHMMHRCRMH-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 383.4, ALogP 2.53, HBA 7, HBD 4, PSA 114.37, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(CO)CC3)c(O)cc(O)c12
InChIKey: YWKNDUOUXKTDLA-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 397.43, ALogP 2.78, HBA 7, HBD 4, PSA 114.37, QED 0.54
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCCC3)c(O)cc(O)c12
InChIKey: CEPLOKHNYMITOR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.37, ALogP 3.17, HBA 6, HBD 3, PSA 94.14, QED 0.67