lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC[C@@H](O)CO
InChIKey: SQWPYMHLYZKCEN-JPYJTQIMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN(C)C)cc2)c1
InChIKey: AUASDTZFTRAYSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged PI3Kalpha PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 2.85, HBA 8, HBD 1, PSA 96.89, QED 0.52
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3cc[nH]n3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: ZJXAVKZXYZJJKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.85, ALogP 4.45, HBA 5, HBD 1, PSA 62.63, QED 0.56
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nonc1O
InChIKey: NWCHXFMRNUJDNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of human NIK using AKDVDQGSLCTSFVGTLQY as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.17, ALogP 2.05, HBA 5, HBD 2, PSA 88.25, QED 0.87
Compound (SMILES): Clc1ccc(CCCCn2ccnc2)cc1
InChIKey: RBTQGGJTFWBCHX-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 234.73, ALogP 3.56, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(CN(CCCCO)C(=O)Nc2ccccc2)cc1
InChIKey: PDBSLDBGQHDGCM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in HEK293/T17 cells pre-incubated for 10 mins before Ac-GAK(Ac)-AM substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 357.41, ALogP 2.61, HBA 4, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CCCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: JUIWDKRJPDGUPN-RDGATRHJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.62, ALogP 3.3, HBA 5, HBD 2, PSA 43.43, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: HVYSQUFGPGJNCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 286.07
Compound (SMILES): O=C1NC(SCCc2ccccc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: FNNVLDAFGWQFDO-KQWNVCNZSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.98, ALogP 5.72, HBA 4, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccoc1)C(=O)O
InChIKey: PGIJRYSKDPIHTN-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 229.19, ALogP -0.34, HBA 5, HBD 3, PSA 122.99, QED 0.61
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F
InChIKey: RZHGONNSASQOAY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of YFP-tagged TRPC3 (unknown origin) expressed in HEK293 cells assessed as reduction carbhocol-induced receptor operated Calcium influx after 5 mins by fura-2-AM dye based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 456.64, ALogP 4.89, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): Cc1cnc(Nc2cc(N3CCN(CCO)CC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: JXKXLONPZIKKBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 1 hr by ELISA
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 512.64, ALogP 2.28, HBA 10, HBD 4, PSA 130.92, QED 0.34
Compound (SMILES): Cn1c(-c2ccc(F)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: MCGGJXHWTYMESK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 311.36, ALogP 3.52, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O[Si](C)(C)C(C)(C)C)[C@@]3(CC[C@@H]21)CO3
InChIKey: KHPKUNRFOODLLZ-MTDKWTEHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.74
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1NC1CCCCC1
InChIKey: ALNLRWSQPFMDQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 432.38, ALogP 3.37, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): COc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c(C)c1
InChIKey: JDJNAPSFYSTLSF-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.64, ALogP 6.82, HBA 4, HBD 1, PSA 41.93, QED 0.37
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)N(C)C3)CC1
InChIKey: ZMLOIDIAUZDVQK-RDGATRHJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.62, ALogP 3.2, HBA 5, HBD 0, PSA 25.85, QED 0.76
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(c2ccccc2)c2ccccc2)c1
InChIKey: RZYRWEAZPQSSKX-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to soluble alpha5beta1 integrin (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 530.59, ALogP 1.63, HBA 5, HBD 7, PSA 186.5, QED 0.14
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1cccc(O)c1
InChIKey: BGYMHNWAGXBGBJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/CyclinA using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)cc1
InChIKey: LEPMJOBGEVCLNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 478.41
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC2COC2)c2cnccc12
InChIKey: JCRHWUFAMLOIEZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.91, ALogP 2.53, HBA 8, HBD 0, PSA 91.9, QED 0.48
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)CC1
InChIKey: IWCOVZWJPVWEFW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human histamine H1 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 391.52, ALogP 4.04, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1
InChIKey: LGCDOKUYTBKXFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 375.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 403.49, ALogP 2.21, HBA 7, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: RPXRQPZQCZLBCH-VXKWHMMOSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.45, ALogP 3.19, HBA 4, HBD 3, PSA 101.65, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)N[C@H](C)c3ccccc3)c12
InChIKey: WDFAZLUMAXOURM-CQSZACIVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.92, HBA 5, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)COCc3ccccc3)c2)n1
InChIKey: RKGSSQYWLOVFPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 589.1, ALogP 5.58, HBA 9, HBD 2, PSA 101.08, QED 0.23
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1
InChIKey: LGAPOOHXNBODQQ-QGZVFWFLSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.46, ALogP 2.79, HBA 5, HBD 3, PSA 111.88, QED 0.17
Compound (SMILES): O=S(=O)(Oc1ccc(O)cc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: BRZMYRDZXHAHDZ-OWOJBTEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 570.62, ALogP 5.54, HBA 8, HBD 4, PSA 133.52, QED 0.17
Compound (SMILES): COC(=O)c1cccc(OCc2oc(-c3ccccc3OC)nc2C)c1
InChIKey: BCWHVDGZTARFIJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at CMV-fused TRalpha-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells assessed as inhibition of T3-induced receptor transactivation after 16 hrs by bright-Glo luciferase reporter gene assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 353.37, ALogP 4.02, HBA 6, HBD 0, PSA 70.79, QED 0.62
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(-c4ccccc4)cc3)cc2[nH]1)C(C)C
InChIKey: QVOQENKLNJLREE-WSXNHISWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 3a assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 908.12, ALogP 9.28, HBA 9, HBD 4, PSA 177.88, QED 0.09
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCC(c3ccc(F)cc3)CC1)C2
InChIKey: CUIOABWWSOXTDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 5285 nM (pChEMBL 5.28000020980835)
Descriptors: MW 393.51, ALogP 3.6, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(-c4ccc(C(=O)NO)s4)ccc3OCC)nc12
InChIKey: FCFLWZALCRYDOY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 453.52, ALogP 3.52, HBA 8, HBD 3, PSA 122.13, QED 0.29
Compound (SMILES): CC1(C)CC=C(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIKey: ACSXYVBEJQOTGI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.56, ALogP 3.68, HBA 4, HBD 0, PSA 70.58, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)cc1
InChIKey: UYMJAVPMWBAECG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 437.52, ALogP 2.21, HBA 5, HBD 2, PSA 111.26, QED 0.55
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2-c2cccc(F)c2)C3)ccn1
InChIKey: IYIBGNHADBXKGT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 3.94, HBA 6, HBD 0, PSA 85.16, QED 0.45
Compound (SMILES): C[C@@H]1SC(c2c[nH]c3ccccc23)=N[C@H]1CO
InChIKey: VBGATYYHXWZKQO-UFBFGSQYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A (unknown origin) receptor after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.34, ALogP 2.41, HBA 3, HBD 2, PSA 48.38, QED 0.85
Compound (SMILES): CC(C)OCc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CC(C)(C)CC2
InChIKey: MXPIHVJVTXGYGQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of Cav3.1 (unknown origin) by patch clamp method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 402.97, ALogP 5.05, HBA 3, HBD 1, PSA 43.26, QED 0.73
Compound (SMILES): Cl.Cl.FCCOc1ccccc1CCN1CCN(CCc2ccccc2Cl)CC1
InChIKey: DUFONRYGGCUOIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in HEK293 cells after 60 mins by scintillation spectrometry
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 390.93, ALogP 4.09, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3cncs3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: NDBOXIGFGPEIBN-HPOQMBEDSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 520.7, ALogP 5.01, HBA 7, HBD 2, PSA 92.15, QED 0.43
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc[nH]3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: FVBZXKOSEIRNSU-SCLBCKFNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His-tagged BRD2 bromodomain 2 (unknown origin) by SPR assay
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 355.44, ALogP 4, HBA 3, HBD 2, PSA 74.43, QED 0.87
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cnc4ccccc4c3)c12
InChIKey: JFRURFNNTUDHLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: OBUCNGYFEHMNAD-QGZVFWFLSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.47, ALogP 2.49, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): O=c1ccc2cccc(Cl)c2[nH]1
InChIKey: JNXUGJMCFLONJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 179.61, ALogP 2.18, HBA 1, HBD 1, PSA 32.86, QED 0.66
Compound (SMILES): O=C(O)c1ccncc1NC[C@H]1CCCc2ccccc21
InChIKey: DGPKTIKFLWFZTL-CYBMUJFWSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET): The ability of test compounds to inhibit the activity of Jarid1B was determined in 384 well plate format under the following reaction conditions: 0.8 nM Jarid1B, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of the plate, followed by the addition of 2 μl of 2.4 nM Jarid1B to initiate the reaction. The reaction mixture was incubated at rt for 30 min, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hr incubation at rt.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 282.34, ALogP 3.31, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)cc1OC(C)C
InChIKey: ZWBXDTPGJLLDCM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 391.85, ALogP 4.78, HBA 4, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)/C=C/CN(C)C)n1
InChIKey: PBUXJOZGADIDJZ-JXMROGBWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 552.08, ALogP 4.48, HBA 9, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UYAOXDASSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reduction in [3H[-5HT uptake pre-incubated for 10 mins before [3H[-5HT addition and measured after 6 mins
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCCOc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LELPHLASVPCEJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.59, ALogP 3.61, HBA 4, HBD 2, PSA 98.49, QED 0.53
Compound (SMILES): [Se]=c1ccc2ccccc2[nH]1
InChIKey: JYXZOOWGYJMHNJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 208.12
Compound (SMILES): CC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccccc3)nc2C1
InChIKey: LGQMKDJDLRJGMM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 3.69, HBA 5, HBD 0, PSA 71.15, QED 0.7
Compound (SMILES): N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: ZTYHZMAZUWOXNC-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4
Measurement: EC50 = 1178.07 nM (pChEMBL 5.929999828338623)
Descriptors: MW 379.45, ALogP 2.44, HBA 7, HBD 2, PSA 138.81, QED 0.7
Compound (SMILES): COc1cc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3ccc(/C=C/C(=O)NO)cc3)c2)cc(OC)c1OC
InChIKey: XIEQZOQUGUOREJ-IZZDOVSWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHKAcKAc peptide as substrate
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 536.56, ALogP 3.65, HBA 9, HBD 2, PSA 133.16, QED 0.14
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: MPNREWYPAXFODC-NHCUHLMSSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.58, ALogP 3.67, HBA 7, HBD 4, PSA 158.41, QED 0.09
Compound (SMILES): O=C(O)COC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(F)cc2)[C@H]2CC[C@H]21
InChIKey: CIUIKZDMVPNTSP-CBQOVEMMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change preincubated for 10 mins followed by DK-PGD2 addition measured after 4 mins by flow cytometry
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 438.46, ALogP 3.99, HBA 4, HBD 1, PSA 87.15, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: LPHNTVVJNLEGGW-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 456.5, ALogP 3.58, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(N)n2)cc1Cl
InChIKey: LCCRCPRIAOYATR-NSCUHMNNSA-N
Target: Potassium voltage-gated channel subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22459
Assay: Inhibition of human Kv1.4 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.73, ALogP 1.73, HBA 3, HBD 4, PSA 99.59, QED 0.69
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNCC(C)(C)CO)ccc31)C2
InChIKey: WASKPESMKKPPGO-PHYNJUQWSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 571.69, ALogP 5.14, HBA 7, HBD 3, PSA 99.49, QED 0.29
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CC=C(c3ccc(F)cc3)CC1)C2
InChIKey: DIULDFKKODRGEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 6267 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.49, ALogP 3.51, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C=C/CN(C)C)c2)n1
InChIKey: VNPLPOBHPAWICK-RMKNXTFCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 552.08, ALogP 4.48, HBA 9, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: WBECKUWCFNXRGX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: cAMP inhibition assays: he CisBio cAMP cell based assay kit that uses HTRF technology was utilized to assess MOR-mediated inhibition of cAMP. Assays were performed according to manufacturer's instructions, in the presence of 20 μM forskolin and 25 μM PDE-IV. All compounds were run in parallel with DAMGO and morphine.
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 438.73, ALogP 4.72, HBA 3, HBD 1, PSA 41.03, QED 0.64
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC)c2)o1
InChIKey: UXVMHWJFIGWLII-QGZVFWFLSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.49, ALogP 2.8, HBA 6, HBD 3, PSA 121.11, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1
InChIKey: VQICVPORQPLTMV-IKVATAHOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 761.72, ALogP 2.63, HBA 11, HBD 6, PSA 166.27, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCOCC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: HQVIKGUAJCNEES-NBMHYIHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.915 nM (pChEMBL 9.039999961853027)
Descriptors: MW 935.11, ALogP 7.59, HBA 11, HBD 4, PSA 190.35, QED 0.1
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1OC
InChIKey: KNCWYCRHGWGBLW-HWKANZROSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)c1
InChIKey: PYKPHKUGZMULMO-YPKPFQOOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 434.89, ALogP 2.2, HBA 6, HBD 3, PSA 130.72, QED 0.62
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: YWVNBTJFBFZDCB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 523.69, ALogP 5.43, HBA 9, HBD 2, PSA 85.34, QED 0.33
Compound (SMILES): CCC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O
InChIKey: PVKYTTHZBVOPMK-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 421.38, ALogP 3.68, HBA 5, HBD 2, PSA 107.44, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)cc1
InChIKey: KZIBRANFIUFCCY-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as decrease in midazolam 1-hydroxylation by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.48, ALogP 2.42, HBA 8, HBD 2, PSA 109.5, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3C3CCC(=O)N(O)C3=O)cc2)cc1
InChIKey: MYWFFXDRJYVELL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.5, ALogP 5.14, HBA 5, HBD 1, PSA 66.84, QED 0.46
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(Oc4ccccc4)cc3)cc2[nH]1)C(C)C
InChIKey: SUIKSXIBGPASQE-WSXNHISWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 924.12, ALogP 9.4, HBA 10, HBD 4, PSA 187.11, QED 0.09
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: NHMAKMLWAUSTMS-WVYXNTRSSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 586.76, ALogP 6.27, HBA 8, HBD 2, PSA 105.29, QED 0.24
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N=[N+]=[N-])n1
InChIKey: BZWCTAHNQXJHAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 466.93, ALogP 5.37, HBA 8, HBD 1, PSA 111.51, QED 0.28
Compound (SMILES): O=c1c2nccn2c2cc(F)c(-c3ccncc3)cc2n1C1CC1
InChIKey: UZAPAHIWOLYIFO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in CHO cells by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.33, ALogP 3.19, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MUYSUNAYXFRSCD-ZGQNLQJXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at Galphaq-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 expressed in CHO-K1 cell membranes assessed as Galphaq activation after 5 mins by BRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 827.08, ALogP 1.76, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(Nc2cccc(N3CCCC3)c2)c1
InChIKey: KOFNITGIVOUJDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in HEK293 cells assessed as inhibition of 33 nM CP55,940-induced SRE transcriptional activity after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 406.92, ALogP 6.33, HBA 3, HBD 3, PSA 56.4, QED 0.46
Compound (SMILES): CCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
InChIKey: AUIRGOWAROZXCR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin-T1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 546.67, ALogP 5.64, HBA 8, HBD 1, PSA 75, QED 0.34
Compound (SMILES): C[C@H](/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO)/C=C\CCCOc1ccccc1
InChIKey: QJWJOWYBUFPMFV-WFEQAXAMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.64, ALogP 6.15, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CC(CCCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)C(=O)O
InChIKey: HASKDUVBSFNKIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma LBD expressed in CHO-K1 cells by beta galactosidase enzyme fragment complement based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 5.49, HBA 4, HBD 1, PSA 79.98, QED 0.4
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(F)cc3)cc2[nH]1)C(C)C
InChIKey: HBWWERPGGKWNQK-CTSHUCBISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 850.01, ALogP 7.75, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C)nc4ccccc34)c12
InChIKey: QNOGCBGJHNBSCD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 449.51, ALogP 6.22, HBA 6, HBD 1, PSA 89.72, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)S2)c1
InChIKey: UASJJMJCPSGEMY-YPKPFQOOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 445.44, ALogP 1.46, HBA 8, HBD 3, PSA 173.86, QED 0.36
Compound (SMILES): O=S(=O)(Oc1ccc(/C=C/c2ccccc2)cc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: JUSSRAFAXFTZRJ-VOTSOKGWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 538.62, ALogP 6.13, HBA 6, HBD 2, PSA 93.06, QED 0.22
Compound (SMILES): COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OCCO)c1
InChIKey: CDQMJQBQACODEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 416.48, ALogP 4.58, HBA 5, HBD 3, PSA 83.58, QED 0.35
Compound (SMILES): Cc1cc(C)c(OCCOCCN2CCN(CCc3ccccc3)CC2)c(C)c1.Cl.Cl
InChIKey: CMFIQOOGQZGPGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.58, ALogP 3.87, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: FKWBPFZLNZBTPN-ROUUACIJSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 454.4, ALogP 2.66, HBA 5, HBD 4, PSA 138.95, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CCO)cc1
InChIKey: PHKYJIORMBYNFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 338.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 280.21
Compound (SMILES): O=C(OCc1ccccc1)N1Cc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: FUWNTUBEOVLTGS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human histamine H1 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 405.54, ALogP 4.4, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1
InChIKey: VQNZVGSJHAMMFA-SFTDATJTSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 521.31, ALogP 4.46, HBA 5, HBD 3, PSA 110.88, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1
InChIKey: RZAMDGBOOPJHJQ-GHTZIAJQSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at FFA2R in mouse mature adipocytes assessed as inhibition of isoproterenol-induced glycerol production
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.92, ALogP 4.95, HBA 5, HBD 1, PSA 83.64, QED 0.61
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2ccncc2)o1
InChIKey: UTXAVQIOXKJAGD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 251.29, ALogP 2.86, HBA 4, HBD 1, PSA 64.94, QED 0.78
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCc1cccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)c1)C2
InChIKey: CPKIFBWRQMQOIR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as inhibition of agonist-induced IP1 accumulation preincubated for 30 mins followed by agonist addition measured after 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.65, ALogP 4.38, HBA 8, HBD 3, PSA 97.1, QED 0.34
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3cnc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: MGMFNQOIEOVLEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.88, ALogP 4.1, HBA 7, HBD 1, PSA 85.75, QED 0.54
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccccc3)cc21
InChIKey: SPHBWOBLFQNTEP-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 284.15
Compound (SMILES): Cc1[nH]c2c(N3CCC(O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: RYIDVTZXCZJKOT-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08357
Assay: Inhibition of human Pit-2 expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.75, ALogP 3.38, HBA 4, HBD 2, PSA 75.94, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1cccc(C(F)(F)F)c1
InChIKey: AKGPHACNOHCSEX-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 614.05, ALogP 6.83, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(CNC2CC2c2ccccc2)cc1
InChIKey: SASWVDSNDIXBIU-CCEZHUSRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal His-tagged full length human HDAC2 expressed in baculovirus expression system using Ac-peptide substrate incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 383.5, ALogP 4.57, HBA 3, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)C1CC1
InChIKey: HCMVQAZIPLZCRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.33, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): Cl.N[C@H]1CC[C@@H](N[C@H]2[C@H]3Cc4ccccc4[C@H]32)CC1
InChIKey: XLRHPTGCSRKMLO-CRPIZTHCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV-4-11 cells assessed as increase in CD86 mRNA expression after 3 days by SYBR Green dye-bsed RT-qPCR analysis
Measurement: EC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 242.37, ALogP 2.18, HBA 2, HBD 2, PSA 38.05, QED 0.83