lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1NS(C)(=O)=O
InChIKey: FVZVQONDGJIUEN-WZUFQYTHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 421.29, ALogP 2.5, HBA 6, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): CC(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIKey: OCKCTGANXPDRPM-DJIMGWMZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by NFK green reagent based assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 297.36, ALogP 1.68, HBA 4, HBD 1, PSA 58.36, QED 0.87
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(C(C)(C)C)ccc2n1C
InChIKey: QSKSNQTYWDBNAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 575.64, ALogP 7.27, HBA 6, HBD 2, PSA 101.9, QED 0.23
Compound (SMILES): c1cc(CN2CCOCC2)cc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)c1
InChIKey: KQVAAHYYOYVAJC-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.6, ALogP 3.77, HBA 7, HBD 0, PSA 46.42, QED 0.61
Compound (SMILES): N#Cc1ccccc1NC(=O)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: ZNEIYRJZZRQLAY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.36, ALogP 3.52, HBA 5, HBD 1, PSA 83.08, QED 0.62
Compound (SMILES): C[C@@H]1CN(C(=O)CCCC(=O)N2C[C@@H](C)c3c2cc(O)c2ccccc32)c2cc(O)c3ccccc3c21
InChIKey: AGHOQYDPQAQJNL-RTBURBONSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of recombinant human N-terminal GST/His6-tagged ABL2 (M1 to P650 residues) expressed in sf9 cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]-ATP by scintillation counting method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 494.59, ALogP 6.17, HBA 4, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(F)(F)c3ccccc3)sc21
InChIKey: IJMFXFRREJQUON-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 470.54, ALogP 4.56, HBA 6, HBD 0, PSA 53.23, QED 0.38
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LZBBBZDEMKWUKY-ZHPWLWFESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 702.98, ALogP 8.11, HBA 5, HBD 3, PSA 121.8, QED 0.14
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1Cl
InChIKey: ZNSKOKXJNDCYJU-XMMPIXPASA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 564.4, ALogP 5.38, HBA 5, HBD 2, PSA 104.29, QED 0.33
Compound (SMILES): Cc1c(C)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2oc1=O
InChIKey: HIBJQIBFQCSPQC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 377.48, ALogP 4.5, HBA 4, HBD 0, PSA 42.68, QED 0.61
Compound (SMILES): c1ccc(-c2cnc[nH]2)c(OCCn2cccn2)c1
InChIKey: BJCLQFNXHRPECT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 254.29, ALogP 2.35, HBA 4, HBD 1, PSA 55.73, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: UDUXSBLCJQGJGT-PRIWMMHCSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1732.03
Compound (SMILES): COc1ncc(-c2cc(OC3CCN(C)CC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: JZUROTPIGWBWRG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 555.61, ALogP 4.56, HBA 8, HBD 1, PSA 106.54, QED 0.35
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4ccc(C#N)cc4)c(CN)c3)ccc12
InChIKey: PKODNLRUHCVLDH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 394.48, ALogP 4.7, HBA 5, HBD 2, PSA 97.95, QED 0.51
Compound (SMILES): Cc1cc(OC2CS(=O)(=O)C2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: PHYYFBVKSMMINU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 353.43, ALogP 1.58, HBA 7, HBD 1, PSA 98.25, QED 0.9
Compound (SMILES): CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: NJKMSBSVJSQUBU-SHTZXODSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured after 90 mins by MS analysis
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 408.51, ALogP 2.99, HBA 6, HBD 3, PSA 119.62, QED 0.58
Compound (SMILES): [O-][S@+](Cc1cscn1)[C@H](c1ccccc1)c1ccc(Br)cc1
InChIKey: AULDNIRJFAYHPL-VGOFRKELSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.34, ALogP 4.94, HBA 3, HBD 0, PSA 35.95, QED 0.58
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(-n5cn[nH]c5=O)cc4)CC3)cc2)O1
InChIKey: YHGHBAXLVHCABI-IRPSRAIASA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 582.49, ALogP 4.86, HBA 8, HBD 1, PSA 84.85, QED 0.33
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCc2ccc(S(=O)(=O)Nc3cc(C)c(=O)n(C)c3Nc3ccc(I)cc3F)cc2)C(C)(C)C)cc1
InChIKey: RQBUNBWHIATPNI-WQWWALRQSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) incubated for 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1201.19
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: WZWQWEAUHMBQMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 601.65, ALogP 6.51, HBA 7, HBD 1, PSA 89.99, QED 0.2
Compound (SMILES): O=C(Cc1cccc(OCCN2CCOCC2)c1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(OCCN4CCOCC4)c3)s2)s1
InChIKey: RPPUYEDPLXIEIT-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 10 mM glutamine as substrate preincubated for 60 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 750.95, ALogP 3.74, HBA 14, HBD 2, PSA 153.16, QED 0.13
Compound (SMILES): CCOC(=O)c1cn2c(c(O)c1=O)C(=O)N(CCOC)C[C@@H]2C(c1ccccc1)c1ccccc1
InChIKey: XOVNFYDUXYRDCE-OAQYLSRUSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 476.53, ALogP 3.21, HBA 7, HBD 1, PSA 98.07, QED 0.5
Compound (SMILES): Cn1c(SCCCN2CCCCC2)nnc1-c1ccccc1
InChIKey: WIXHPSPVTDJXJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.47, ALogP 3.45, HBA 5, HBD 0, PSA 33.95, QED 0.6
Compound (SMILES): CN(CCCc1ccccc1)C1CCc2ccccc2C(O)C1
InChIKey: FREYBVZCTONZQJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 309.45, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C1c2cc(-c3ccnc(Nc4nccs4)n3)ccc2CN1C(CO)c1cccc(Cl)c1
InChIKey: YEUXUEUKNZVRTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 463.95, ALogP 4.69, HBA 7, HBD 2, PSA 91.24, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: YRDRYSAUCHQOET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 594.45, ALogP 6.86, HBA 6, HBD 2, PSA 87.97, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIKey: BWPAXLLBQGCHKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 432.1 nM (pChEMBL 6.360000133514404)
Descriptors: MW 526.92, ALogP 4.58, HBA 4, HBD 4, PSA 130.39, QED 0.37
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1cc(-c2noc(CC3CN4CCC3CC4)n2)ccn1
InChIKey: VQVRLUXSJQYJEI-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes measured at peak to net charge ratio at -60 mV holding potential treated for 12 secs followed by compound washout for 181 secs by whole cell two electrode voltage-clamp assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 270.34, ALogP 2.02, HBA 5, HBD 0, PSA 55.05, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cccc(COc3ccc4c(C)c(C)c(=O)oc4c3)c1)CC2
InChIKey: PYOUXIPBRMKBKP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 485.58, ALogP 5.56, HBA 6, HBD 0, PSA 61.14, QED 0.32
Compound (SMILES): CN1CCCN[C@@H](Cc2ccc(S(C)(=O)=O)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(CCc4ccccc4)c3)CC1=O)C2=O
InChIKey: QEHQHBCVCNHRGD-AFYOCNOBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 826.46, ALogP 4.86, HBA 7, HBD 3, PSA 144.99, QED 0.23
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCCc3cnc(N)nc3)c(O)cc2Br)C1=O
InChIKey: QBQIBONGYOABKV-RZNTYIFUSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 451.3, ALogP 2.81, HBA 8, HBD 2, PSA 118.64, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1CCN[C@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1
InChIKey: VFJGCWFXYDPOCU-LRYKTNJVSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of MraY in Staphylococcus aureus
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 711.9, ALogP 0.66, HBA 13, HBD 8, PSA 230.62, QED 0.08
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KDJLIIDOJRWKOS-NKQBBVETSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 2855.47
Compound (SMILES): COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)c(C)c2Cl)C1
InChIKey: DNALKYILSFHWTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.82, ALogP 1.13, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccccc2)cc1
InChIKey: ASIYVOPISGLSFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 470.55, ALogP 2.07, HBA 8, HBD 1, PSA 116.75, QED 0.4
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4CCS(N)(=O)=O)[C@H](C)C3)cnc12
InChIKey: ZTMKCJSXLKREST-DUCQWWKISA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 580.59, ALogP 4.41, HBA 8, HBD 1, PSA 110.24, QED 0.44
Compound (SMILES): Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)cc(C)n1
InChIKey: GPDUVAKRPQOLEA-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.58, ALogP 5.63, HBA 7, HBD 2, PSA 75.62, QED 0.4
Compound (SMILES): CCN(CC)CCCOc1ccc(C(C)=O)c(O)c1
InChIKey: VYFVJZINHXTRIF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 265.35, ALogP 2.71, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(c3cc(=O)oc4c3ccc3ccccc34)CC2)cc1
InChIKey: ZFPBUGBDMCWBQJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-AL Green from His-tagged/GST-fused recombinant rat androgen receptor LBD expressed in insect cells measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 386.45, ALogP 4.28, HBA 5, HBD 0, PSA 45.92, QED 0.39
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C.N.N
InChIKey: UAANAXZJCNPIDJ-HXFSWNFUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 701.71, ALogP 4.47, HBA 9, HBD 4, PSA 193.94, QED 0.05
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1ccnc(C(F)(F)F)n1
InChIKey: IXQVSGVURPKDQF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 485.43, ALogP 3.03, HBA 9, HBD 2, PSA 130.07, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1[C@H]([C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCc2cn(CC(Cn3cc(COCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)(Cn3cc(COCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)Cn3cc(COCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: NJPDQTNJLJSZEX-SSSGMYDJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Udorn/307/1972 H3N2)
UniProt: P0DOF9
Assay: Inhibition of zanamivir/oseltamivir resistant recombinant Influenza A virus (A/Moscow/10/99(H3N2)) Neuraminidase N2 E119V/I222L double mutant expressed in baculovirus infected insect cells using 4-MU-NANA as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2947.02
Compound (SMILES): O=C(Cc1cncnc1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: DUECNPBMYIFWGD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 403.49, ALogP 2.48, HBA 6, HBD 1, PSA 84.14, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: RFPXNPAWDLLRQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 6331 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.45, ALogP -0.14, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)O2)cc1
InChIKey: SMTHAYXZDACJAQ-OTTABGKNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.52, ALogP 4.62, HBA 4, HBD 1, PSA 39.72, QED 0.5
Compound (SMILES): CN(C(=O)CNC(=O)Nc1ccc(Br)cc1Br)C1CCS(=O)(=O)CC1
InChIKey: PSFRUJZGIXOEOL-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.21, ALogP 2.37, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: HYZPHHWSAVCHMU-GDNBJRDFSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 457.53, ALogP 4.69, HBA 8, HBD 1, PSA 105.5, QED 0.43
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S
InChIKey: CKIJMEWCERBQCC-GATIEOLUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 583.52, ALogP 6.95, HBA 5, HBD 2, PSA 82.63, QED 0.17
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SNTCWGULGWNULG-YTALJILPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 2826.4
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCC1CCC1
InChIKey: DCEPOKVHEWRTDS-FCHUYYIVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 433.55, ALogP 3.5, HBA 4, HBD 1, PSA 71, QED 0.57
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AQURYAHBVRAMEL-KXCTZEPXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes incubated for 1 hr by [35S]-GTPgammaS coupling assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1165.36
Compound (SMILES): CN(C)C1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1
InChIKey: DAUIVAGEFUUHIE-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 303.36, ALogP 1.15, HBA 5, HBD 0, PSA 58.69, QED 0.85
Compound (SMILES): Cn1ncc(Cl)c1-c1coc(C(=O)NC2CNCC2c2ccc(F)c(F)c2)c1
InChIKey: QUHWVJKPDYFDEA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1566 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.82, ALogP 3.1, HBA 5, HBD 2, PSA 72.09, QED 0.7
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2cc(-c3ccccc3)sc12
InChIKey: RVZNVCDYJKZNDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 444.6, ALogP 4.8, HBA 5, HBD 1, PSA 52.23, QED 0.42
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1=O
InChIKey: UJFOHASZAXASED-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 468.96, ALogP 2.17, HBA 5, HBD 2, PSA 115.89, QED 0.62
Compound (SMILES): CN=[S@@]1(=O)C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)C1(C)C
InChIKey: LYWNLJBYWJZKJE-WENCNXQZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 catalytic domain preincubated for 30 mins followed by QSY7-EISEVNLDAEFC-Europium-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.96, ALogP 3.59, HBA 6, HBD 2, PSA 109.8, QED 0.74
Compound (SMILES): CCCCN1CCS(=O)(=O)c2c(Cl)c(N3CCOCC3)nc(Oc3ccc(F)cc3)c21
InChIKey: MAYANYLYSHSFAJ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 469.97, ALogP 3.9, HBA 7, HBD 0, PSA 71.97, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(Cc2ccnnc2)(Cc2ccnnc2)c2ccccc21
InChIKey: REYRVLDSUZWNSN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Inhibition of Kv7.2 in human HEK293 cells incubated for 1 hr by thallium flux assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 3.58, HBA 5, HBD 0, PSA 68.63, QED 0.54
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(OCCCC(=O)OCC)cc2)c(OC)cc1O
InChIKey: DSLXVMRCVKDOQS-SDNWHVSQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 424.49, ALogP 4.75, HBA 6, HBD 1, PSA 82.06, QED 0.17
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cnnc2C(N)=N1
InChIKey: ZSMIUGRYJRMLRW-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 390.38, ALogP 1.57, HBA 8, HBD 2, PSA 134.87, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)CCNC2=O
InChIKey: UYZJTSNVWCNCIR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 161.2, ALogP 1.28, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: LEQVQRFGBPYNQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 1489 nM (pChEMBL 5.829999923706055)
Descriptors: MW 359.47, ALogP 3.91, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2c(F)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: FTOPLJXSQJRZKR-RUZDIDTESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 507.57, ALogP 7.01, HBA 3, HBD 3, PSA 95.08, QED 0.21
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3ccccc3o2)c(N)nc1N
InChIKey: ZKLNPUKNSARQMG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 311.31, ALogP 0.68, HBA 7, HBD 5, PSA 169.93, QED 0.34
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ccc3C2)cc1
InChIKey: MQBNHAAEDHNZCH-LJAQVGFWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.65, ALogP 3.1, HBA 5, HBD 2, PSA 76.12, QED 0.51
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)c2)c(C(N)=O)n1
InChIKey: OOEAGDVMZUSPGC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant N-terminal GST-tagged full-length IRAK4 in human THP1-XBlue cells assessed as decrease in NF-kappaB level preincubated for 1 hr followed by stimulation with LPS for 4 to 5 hrs measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 390.45, ALogP 2.66, HBA 6, HBD 3, PSA 114.93, QED 0.57
Compound (SMILES): CSc1sc(C#N)c(C)c1-c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: FWUVABQYDLSIOG-UHFFFAOYSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.95, ALogP 4.4, HBA 7, HBD 0, PSA 75.75, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2nc3cc(-c4ccccc4)ccn3n2)cc1
InChIKey: VTIUGLYUWLVWOG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 3.66, HBA 5, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): Cl.NCc1cc(=O)c2ccc(OCc3cn(-c4ccccc4)nn3)cc2o1
InChIKey: GHVOQMHBAODOPX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 348.36, ALogP 2.41, HBA 7, HBD 1, PSA 96.17, QED 0.59
Compound (SMILES): CN1[C@@H]2CC[C@H]1C/C(=N/Nc1nc(-c3ccc(Br)cc3)cs1)C2
InChIKey: LXGKVZKZUVJNLN-DYDKSKQESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 84970 nM (pChEMBL 4.070000171661377)
Descriptors: MW 391.34, ALogP 4.6, HBA 5, HBD 1, PSA 40.52, QED 0.78
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: YTLXXIDFSHWLQF-QHLVILHISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 613.75, ALogP 7.17, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): CNc1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)c(F)c2O)cn1
InChIKey: RBZZSRORAXPQOA-NSIKDUERSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 489.33, ALogP 4.43, HBA 8, HBD 2, PSA 97.23, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NC(CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIKey: OGBMKVWORPGQRR-NGFKIJCGSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at recombinant human PTHR1 expressed in pig LLC-PK1 cells assessed as increase in cAMP production measured after 20 mins by EIA
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 4117.79
Compound (SMILES): CC(C)(Oc1ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2-c2ccccc2F)cc1)C(=O)NCc1ccccc1
InChIKey: OCKJLKNQTJKDEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 620.6, ALogP 6.23, HBA 7, HBD 1, PSA 87.38, QED 0.19
Compound (SMILES): CC(C)(CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)c1cccc(-n2cnnn2)c1
InChIKey: LKAQDYLOFPPLFP-SANMLTNESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP-1alpha from CCR1 in human THP-1 cells after 12 h by scintillation proximity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 511.03, ALogP 3.36, HBA 7, HBD 2, PSA 113.24, QED 0.53
Compound (SMILES): Cc1cc(O[C@@H]2CO[C@@H](C)C2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: VDVJFMDTCKVAIW-AAEUAGOBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.41, ALogP 2.96, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1
InChIKey: AGUJKUAFJPEJNC-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.6, ALogP 4.38, HBA 5, HBD 3, PSA 119.11, QED 0.41
Compound (SMILES): O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4noc(C5CCCCC5)c4C(F)(F)F)n3)cc2)C1
InChIKey: XZCCIKSOORLLDT-OXQOHEQNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 548.56, ALogP 5.68, HBA 8, HBD 2, PSA 125.72, QED 0.37
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC(C)C
InChIKey: YZGYTZFPJVGJER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 465.99, ALogP 4.52, HBA 7, HBD 1, PSA 85.95, QED 0.45
Compound (SMILES): CC(N)c1csc(/C=N/Nc2ncnc3sc(C(C)(C)CF)cc23)n1
InChIKey: XEULHZNCFYMNHT-IGCPIRJNSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using GST-Rb as substrate in presence of [33P] ATP incubated for 30 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 378.5, ALogP 3.86, HBA 8, HBD 2, PSA 89.08, QED 0.5
Compound (SMILES): CC(C)(C)N1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCCO6)ccc4Cl)ccc3n2)CC1
InChIKey: ORLJHIALWUUFDA-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Displacement of 6-amino-9-(2-((4-((2-((6-((5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)-2-methylphenyl)carbamoyl)quinolin-2-yl)oxy)ethyl)amino)-4-oxobutyl)(methyl)carbamoyl)phenyl)-3-imino-3H-xanthene-4,5-disulfonic acid from pirin (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 614.15, ALogP 6.08, HBA 7, HBD 2, PSA 96.03, QED 0.27
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cn(CCCCCO)c2ncccc12)C(C)(C)C
InChIKey: VHTJPOGYWIHKRZ-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 375.47, ALogP 2.52, HBA 6, HBD 2, PSA 93.45, QED 0.55
Compound (SMILES): CC(C)COc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: FSICLPHOMOJFQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 472.59, ALogP 3.96, HBA 7, HBD 1, PSA 88.93, QED 0.42
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccs1
InChIKey: HGCYJXZFPZMUON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 407.5, ALogP 3.39, HBA 9, HBD 3, PSA 107.78, QED 0.57
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)c2)c1.O=C(O)C(F)(F)F
InChIKey: YUMKMFUSMLRCIL-AWFSDRIXSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 620.5, ALogP 5.53, HBA 6, HBD 5, PSA 148.32, QED 0.15
Compound (SMILES): Brc1cccc2c1nnn2CC1CCC1
InChIKey: MAPDSLWQRHTKQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 266.14, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2CNCCc2cccc(Cl)c2)cc1
InChIKey: AJPFISLAPQQPLF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.35, ALogP 5.7, HBA 4, HBD 1, PSA 29.33, QED 0.42
Compound (SMILES): CCOC(=O)/C=C/c1c(O)c(O)cc(N)c1SC
InChIKey: LQZZTDOBHZBKNU-SNAWJCMRSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 269.32, ALogP 1.98, HBA 6, HBD 3, PSA 92.78, QED 0.19
Compound (SMILES): CN1CC[C@H]2c3cccc(-c4ccccc4)c3OC[C@]21C
InChIKey: HTWKRBASUILJNN-PKOBYXMFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human recombinant 5-HT1A expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CCCCNC(=O)C/C=C/[C@@H]2C)cc1
InChIKey: HZVLBTHLRZYFSN-MSOLQOOLSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 629.78, ALogP 4.28, HBA 6, HBD 4, PSA 142.16, QED 0.24
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: CJOPETYSHMZVIK-QKKWSWSTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 2636 nM (pChEMBL 5.579999923706055)
Descriptors: MW 522.69, ALogP 7.35, HBA 6, HBD 0, PSA 91.03, QED 0.16