lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN1c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2N(C)C(=O)C1C
InChIKey: ALNCMNYCKNFOOK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 403.5, ALogP 2.61, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): COC(=O)c1cc2c(NC(=O)CC3CCCCC3)cccc2n(Cc2ccc(OC)cc2)c1=O
InChIKey: ZHEGQSPYADZWNV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 462.55, ALogP 4.75, HBA 6, HBD 1, PSA 86.63, QED 0.51
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: UQSVESYMRYILGP-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 membrane by microbeta scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.57, ALogP 4.45, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): N#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CCO2
InChIKey: UPJIETSHSYXIDS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by LANCE assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 329.27, ALogP -0.21, HBA 7, HBD 3, PSA 141.65, QED 0.71
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: LMAYILTVNBZXSW-QFIPXVFZSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 449.99, ALogP 3.95, HBA 3, HBD 4, PSA 89.94, QED 0.36
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)c1cccc(C)c1S2
InChIKey: TUAFUWGZCFIOSV-MRXNPFEDSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Competitive inhibition of recombinant full length human G6PD expressed in Escherichia coli HB351 using G6P as substrate in presence of NADP+ by Lineweaver-Burk plot analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 395.53, ALogP 3.93, HBA 4, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(Oc2ccc(O)cc2)c1
InChIKey: HGEJYRCFHFHEES-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 349.39, ALogP 4.75, HBA 4, HBD 2, PSA 67.79, QED 0.7
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
InChIKey: ZOTJWFCLJIVAQD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 367.54, ALogP 4.36, HBA 4, HBD 0, PSA 28.6, QED 0.65
Compound (SMILES): Cc1cccc(N2CCN(CCNc3cncc(Cl)n3)CC2)c1
InChIKey: JUUSTGOODSLMQW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 2455 nM (pChEMBL 5.610000133514404)
Descriptors: MW 331.85, ALogP 2.67, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): Cc1ccc(CSC2=N/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)C(=O)N2C)cc1
InChIKey: NAVNBKFFTKGGPT-IWIPYMOSSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 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 463, ALogP 6.33, HBA 4, HBD 0, PSA 41.9, QED 0.4
Compound (SMILES): CC(C)OC(=O)N1CCC2(C1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12
InChIKey: RGEQSXWMWDCRJF-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.47, ALogP 4.61, HBA 6, HBD 1, PSA 87.9, QED 0.43
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NCC2CCOCC2)c2ccccc21
InChIKey: NCQPARNVBHCURE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.48, ALogP 4.09, HBA 6, HBD 3, PSA 109.66, QED 0.54
Compound (SMILES): COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCC1
InChIKey: GJZHHQPHMYGRDQ-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.52, ALogP 3.92, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)o1
InChIKey: IJHKEJHAJRUZLT-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 251.29, ALogP 2.86, HBA 4, HBD 1, PSA 64.94, QED 0.78
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: HPOYDHZZGCZYRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 369.23, ALogP 1.32, HBA 5, HBD 2, PSA 115.56, QED 0.58
Compound (SMILES): CCN(CC)C(=O)Cn1c2ccccc2c2cc(-c3ccccc3OC)ccc21
InChIKey: KJUGBTHIBKTKIG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human wild type TSPO expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 386.5, ALogP 5.34, HBA 3, HBD 0, PSA 34.47, QED 0.45
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: REZHAXYLGBBBRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.28, ALogP 4.03, HBA 7, HBD 2, PSA 92.27, QED 0.63
Compound (SMILES): CCCCCCC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WPRDHNFVCHBYCE-VQHVLOKHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 248.32, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(Br)cc3)n4C)ncnc21
InChIKey: IIGCHZKZMHIAOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.3, ALogP 4.55, HBA 8, HBD 1, PSA 82.68, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(Cl)cc(C#N)c3)cs2)cc1
InChIKey: YNFHFYCRFKATTL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.97, ALogP 4.91, HBA 5, HBD 1, PSA 87.03, QED 0.58
Compound (SMILES): NCCCCN(Cc1ncccc1C1CC1)C[C@H]1Cc2ccccc2CN1
InChIKey: PQAXJFYBVOVQKU-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.67
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)Nc2cncc(-c3ccc(-c4ccc5c(c4)CN(C)C5=O)s3)c2)c1
InChIKey: JLCBMIGRQFPOEB-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 519.6, ALogP 4.65, HBA 7, HBD 1, PSA 105.67, QED 0.37
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(C2CCCC2)CC1
InChIKey: MHMRCPVBXPGVKI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 452.51, ALogP 3.49, HBA 4, HBD 1, PSA 69.3, QED 0.66
Compound (SMILES): Cl.O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1
InChIKey: QHIVEIQRNTWRHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate after 8 mins by Ellman's method
Measurement: IC50 = 11.38 nM (pChEMBL 7.940000057220459)
Descriptors: MW 485.46, ALogP 6.61, HBA 4, HBD 2, PSA 66.91, QED 0.25
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4cnccc4c3)=CC[C@@H]12
InChIKey: LWYBRWPKFYZRCO-SBBQFRTFSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 399.58, ALogP 6.55, HBA 2, HBD 1, PSA 33.12, QED 0.55
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: FRNYIZBLSPXAGF-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 320.46, ALogP 4.34, HBA 3, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)cc1OC
InChIKey: HMYUQCISVGNILM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@]1(O)C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@]24O[C@@]413
InChIKey: SMXYJBQGYKOMBY-XYUYFOLPSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 expressed in Escherichia coli incubated for 15 mins followed by [3H]acetyl-CoA/histone addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.68, ALogP 5.45, HBA 4, HBD 2, PSA 70.06, QED 0.42
Compound (SMILES): CCCCC/C(CC)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: XDIMBGKMUKQRGU-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.46, ALogP 5.48, HBA 6, HBD 1, PSA 80.42, QED 0.28
Compound (SMILES): Cc1cccc2c(C(=O)Nc3c(F)c(F)c(-c4ccccc4)c(F)c3F)c(O)nn12
InChIKey: QHNZRENACMJYNG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DCIP reduction using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 415.35, ALogP 4.82, HBA 4, HBD 2, PSA 66.63, QED 0.37
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4cc(O)c(O)cc4O)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4cc(O)c(O)cc4O)cc23)cc1
InChIKey: SSYDGTIDKNHOFD-CRVCDQDGSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 724.73, ALogP 5.9, HBA 10, HBD 10, PSA 235.88, QED 0.04
Compound (SMILES): COc1cc(-c2noc3c2CCCC3N[C@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: UFTSZFHCEJSZGM-PLEWWHCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.53, ALogP 5.71, HBA 6, HBD 1, PSA 65.11, QED 0.41
Compound (SMILES): Cc1c(O)ccc2c(-c3ccccc3F)cc(=O)oc12
InChIKey: LCZACLZVLKNNIZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.26, ALogP 3.61, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): CN1CCN(Cc2cn(CC(=O)N3CCCCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1
InChIKey: MKDURIHAVNZYLM-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to N-terminal thioredoxin-His6 tag with N-terminal thrombin-cleavage site containing recombinant BCL6 BTB domain C8Q/C67R/C84N/E99V mutant ( 1 to 129 residues) (unknown origin) expressed in Escherichia coli by BCOR peptide based AlphaLisa method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 571.79, ALogP 4.41, HBA 5, HBD 3, PSA 71.57, QED 0.27
Compound (SMILES): CC(C)[C@@H]1NC(=O)CC/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIKey: PUTSRVAGXBXVRZ-PEQFNWCZSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 535.65, ALogP 2.79, HBA 7, HBD 3, PSA 129.73, QED 0.48
Compound (SMILES): CCN(c1cc2oc(C3CC3)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RDTWWOGVLSHQRK-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.6, ALogP 4.56, HBA 6, HBD 2, PSA 96.8, QED 0.48
Compound (SMILES): COc1nc(Cl)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: QOOFDNFFMVSLIZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 368.63, ALogP 3.25, HBA 5, HBD 1, PSA 81.18, QED 0.9
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1I
InChIKey: PAPJRDLRHQRHJM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 416.24, ALogP 3.52, HBA 5, HBD 2, PSA 72.31, QED 0.45
Compound (SMILES): COc1cccc(OCc2ccccc2)c1
InChIKey: RWYJUAVONVYHPV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.26, ALogP 3.27, HBA 2, HBD 0, PSA 18.46, QED 0.78
Compound (SMILES): NC(=O)c1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1
InChIKey: WKDGTLAIOANTRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 404.86, ALogP 4.39, HBA 5, HBD 3, PSA 109.58, QED 0.46
Compound (SMILES): O=C(c1ccc(-c2c(F)cccc2F)o1)N1CCc2ccccc2C1
InChIKey: LPTLGUHUIXKOFZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 339.34, ALogP 4.42, HBA 2, HBD 0, PSA 33.45, QED 0.69
Compound (SMILES): N#Cc1ccc(OC[C@@]2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@H]2O)cc1F
InChIKey: DUOZTTJTZDSCOH-ROUUACIJSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.3, ALogP 2.18, HBA 6, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): CC(C)[C@@H](C[Se]c1ccc(S(N)(=O)=O)cc1)NC(=O)OC(C)(C)C
InChIKey: AJNVGBZBUAPODT-CQSZACIVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1471.2 nM (pChEMBL 5.829999923706055)
Descriptors: MW 421.42
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)OC(C)(C)C)CC1
InChIKey: NCZAACXTDLJTPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from serotonin 5-HT4 receptor in Dunkin-Hartley guinea pigs striatal nuclei membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.93, ALogP 3.08, HBA 7, HBD 2, PSA 103.12, QED 0.53
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3ccsc3)c[nH]c2c1=O
InChIKey: GOXQATZMSSXDKE-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 448.53, ALogP 3.44, HBA 7, HBD 2, PSA 103.73, QED 0.5
Compound (SMILES): C[C@@]12CCC(=O)[C@@](C)(CO)[C@H]1CC[C@]1(CO1)[C@H]2C/C=C1/C(=O)OC[C@H]1O
InChIKey: NITYKTLXNRKUDC-JFHRSRFMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 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 364.44, ALogP 1.38, HBA 6, HBD 2, PSA 96.36, QED 0.45
Compound (SMILES): COc1ccc(C(=O)CCc2cc[n+](Cc3cccc(Cl)c3)cc2C(=O)O)cc1OC.[Br-]
InChIKey: ZKPCAFFLGCOJLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 440.9, ALogP 4.21, HBA 4, HBD 1, PSA 76.71, QED 0.4
Compound (SMILES): CC(C)N(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: ZFANCJCWUTYTKS-GAXVQCDJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 499.74, ALogP 7.21, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1ccco1
InChIKey: YAJYHSWMWVOLHW-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 495.55, ALogP 5.26, HBA 4, HBD 1, PSA 48.72, QED 0.49
Compound (SMILES): FCC[C@H]1Cc2ccccc2C2(CCC(NC3CCc4ccccc4CC3)CC2)O1
InChIKey: KGMAZVVKTTWYSV-MVAOMIMOSA-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 scintillation counting method
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.57, ALogP 5.66, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(CCn2ccc3cc(Cl)ccc32)CC1
InChIKey: BXMKHLMWDYQXPM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.89, ALogP 5.6, HBA 3, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3Cl)c2=O)c1F
InChIKey: UMNZWGQWPPJSRG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 529.95, ALogP 4.81, HBA 6, HBD 1, PSA 79.25, QED 0.37
Compound (SMILES): N#Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIKey: VWDBOWHYYMADQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.45, ALogP 2.07, HBA 8, HBD 3, PSA 150.44, QED 0.61
Compound (SMILES): Fc1ccc2c(Cn3cncn3)c(-c3ccc(Cl)cc3)[nH]c2c1
InChIKey: BNEXIKBHUSUXGB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 217.4 nM (pChEMBL 6.659999847412109)
Descriptors: MW 326.76, ALogP 4.27, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): COc1ccc(NC2(c3ccc(F)cc3)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc1
InChIKey: ZHENJTIZENPFCZ-MOHJPFBDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 458.53, ALogP 5.39, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3ccco3)c2)c2cc(O)ccc21
InChIKey: SGHBHEQYKGBHPS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.38, ALogP 4.22, HBA 6, HBD 3, PSA 121.77, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCCCCC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QCSCXIPKCCVXFV-MOLHNXBOSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1167.5
Compound (SMILES): Cc1cccc(C2NC(=S)Nc3nc4c(c(N)c32)CCCC4)c1
InChIKey: GYRQOPMYAYOUMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 324.45, ALogP 3.24, HBA 3, HBD 3, PSA 62.97, QED 0.7
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cc1
InChIKey: VHSMTCUAQXAGRO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.53, ALogP 4.54, HBA 5, HBD 1, PSA 83.22, QED 0.47
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCc1ccccc1N1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: ZWJBNIUMDHJVDD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.65, ALogP 4.38, HBA 8, HBD 3, PSA 97.1, QED 0.34
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)Cc3cccs3)c2=O)c1F
InChIKey: JAPUTPGXRGZHTD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 515.56, ALogP 4.09, HBA 7, HBD 1, PSA 79.25, QED 0.38
Compound (SMILES): CCc1cc(CCC(=O)O)ccc1OCc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F
InChIKey: RJFBDXGPGRXPCF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.91, ALogP 6.64, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): Cl.N[C@H]1[C@H]2Cc3ccccc3[C@@H]12
InChIKey: WGFSSSLTLSNEQC-JYNKJOSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 145.2, ALogP 1.28, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccn3)cc2)[C@H]1NC(C)=O
InChIKey: JBRWNWAJIMOBAB-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 440.54, ALogP 2.82, HBA 6, HBD 3, PSA 105.48, QED 0.52
Compound (SMILES): CC(C)CCOc1ccc(NC(=O)c2ccncc2)cc1C#N
InChIKey: VUXQPIWZXCPSOX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.37, ALogP 3.63, HBA 4, HBD 1, PSA 75.01, QED 0.88
Compound (SMILES): O=S(=O)(NCCc1c(C(c2ccc(O)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Cl)cc2)[nH]c2ccccc12)c1ccc(Cl)cc1
InChIKey: VKIXRZZKHRDULL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 773.76, ALogP 7.88, HBA 5, HBD 5, PSA 144.15, QED 0.08
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)c1/C=N/Nc1ccccc1
InChIKey: MIYFBPYLSDUQAW-BIZUNTBRSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 65.07 nM (pChEMBL 7.190000057220459)
Descriptors: MW 528.57, ALogP 6.66, HBA 7, HBD 3, PSA 117.42, QED 0.15
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccc(F)cc2Cl)CC1
InChIKey: ZNGGAXKXYRKQDN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.83, ALogP 2.24, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)cc2)s1
InChIKey: KESSAVQKHHKYEC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of ARC-1504/ARC-1513-5O from CK2alpha (unknown origin) (1 to 335 residues) after 15 to 60 mins by luminescence assay
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 220.25, ALogP 2.09, HBA 4, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): CN1C(C(=O)N/N=C/c2ccccc2)=C(O)c2ccccc2S1(=O)=O
InChIKey: NVPQWLKADLGKTF-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 357.39, ALogP 1.7, HBA 5, HBD 2, PSA 99.07, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: VZGWNSNZYLKVEB-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.56, ALogP 2.05, HBA 7, HBD 2, PSA 90.46, QED 0.65
Compound (SMILES): N#C[Se]Cc1ccc(S(N)(=O)=O)cc1
InChIKey: QNFMFKYMWUBWDJ-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 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 275.19
Compound (SMILES): COc1cc(-n2cc(CN3CCNCC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: VALNJAQHJPYEAK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 598.13, ALogP 3.79, HBA 12, HBD 3, PSA 139.19, QED 0.25
Compound (SMILES): CCc1nc2c(N3CCNCC3)ccnc2n1Cc1ccc(F)c(F)c1
InChIKey: OJJJAXFOKIFMLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 357.41, ALogP 2.73, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4nc(N)ncc4c3)=CC[C@@H]12
InChIKey: AZKROHLZVCIHSX-HQKQBNOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 2001 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.58, ALogP 5.53, HBA 4, HBD 2, PSA 72.03, QED 0.6
Compound (SMILES): NCCNc1cc(N2CCCc3ccccc3C2)nc2ccc(Cl)cc12
InChIKey: IZSKKJDANDBBLE-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.9, ALogP 4.21, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): CCCCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: CZMINFMVXRJOMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 228.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 336.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2CN(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: SFWZWTSGQYFZGB-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-LDEETGEFL-NH2 binding to recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia Coli BL21(DE3)pLysS cells centrifuged for 2 mins followed by 30 mins incubation under shaking condition by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 592.65, ALogP 2.25, HBA 8, HBD 2, PSA 167.82, QED 0.28
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: VGYSVPWGQZMOBR-JHHHDHOMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 973.15, ALogP -1.91, HBA 11, HBD 11, PSA 340.44, QED 0.05
Compound (SMILES): C/C1=C\[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C(C)C
InChIKey: JYENEFWTARBUPP-BCJWJASASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human integrin alphaVbeta3 measured after 4 hrs by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 571.68, ALogP -0.23, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIKey: DRKMWYDJBBRCCQ-PIXQIBFHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 553.72, ALogP 2.7, HBA 7, HBD 2, PSA 81.17, QED 0.55
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccco5)[nH]c4c3)nc12
InChIKey: NINUDVMDTLNUPV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 330.35, ALogP 3.54, HBA 6, HBD 1, PSA 84.9, QED 0.53
Compound (SMILES): CN1Cc2cccc(N3CCNCC3)c2C[C@@H]1CN(C)[C@H]1CCCc2cccnc21
InChIKey: PFWFUYAAXGHWMV-QPPBQGQZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.59, ALogP 2.86, HBA 5, HBD 1, PSA 34.64, QED 0.85
Compound (SMILES): OCCCCn1c(Cn2c3c(c4ccccc42)CCNC3)nc2ccccc21
InChIKey: DJVHDNQFYKNAOE-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.49, ALogP 3.46, HBA 5, HBD 2, PSA 55.01, QED 0.51
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc(C(F)(F)F)cc3)cc21
InChIKey: GVJYFMWJKNXCKE-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 352.15
Compound (SMILES): CO[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@H](N2)C(=O)O[C@H](C)c2cccc(c2)/C=C/CC[C@H]1C
InChIKey: NAZYMPHOHGNNBB-KGFCCAPBSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 556.7, ALogP 2.89, HBA 7, HBD 3, PSA 126.07, QED 0.48
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(=O)n(C[C@H](N)c2ccccc2O)c(=O)n1Cc1c(F)cccc1F
InChIKey: BMEQCDDEUXUOFQ-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 619.59, ALogP 3.98, HBA 9, HBD 2, PSA 109.87, QED 0.29
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: LDHBJRQPBHPMQU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human MCF7 cell lysates after 24 to 48 hrs by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 440.35, ALogP 4.56, HBA 5, HBD 2, PSA 70.15, QED 0.61
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: FHWAFYOFTDXODO-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 373.35, ALogP 3.2, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): NC(=O)c1cc2ccccc2n1-c1cccc(C(=O)O)c1
InChIKey: UAAAJVMUNOIAKG-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 280.28, ALogP 2.43, HBA 3, HBD 2, PSA 85.32, QED 0.77
Compound (SMILES): COc1ccc(CCN(C)CCCn2ccc3ccccc32)cc1
InChIKey: RCXWCEBVSYIAIP-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 322.45, ALogP 4.21, HBA 3, HBD 0, PSA 17.4, QED 0.62
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC(=O)C#C/C=C/C)CC[C@@H]23)C[C@H]1O
InChIKey: QYVVTLJQRFIYLP-KHLKZTOGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25D3 from C-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli BL21 (DE3) after 16 hrs by radioligand binding assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 436.64, ALogP 5.69, HBA 3, HBD 2, PSA 57.53, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: ORZXORNJEQILRH-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 614.94, ALogP 7.12, HBA 7, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: PNJRNTPHIQUHQO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 581.12, ALogP 7.83, HBA 6, HBD 3, PSA 95.32, QED 0.16
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: IUMRIDAXKLGCQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 977.1 nM (pChEMBL 6.010000228881836)
Descriptors: MW 361.39, ALogP -0.63, HBA 8, HBD 3, PSA 158.88, QED 0.55
Compound (SMILES): Cc1ccc(CN(C)C[C@H]2Cc3c(cccc3N3CCNCC3)CN2)nc1
InChIKey: RULCBINUQVNOQP-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 365.53, ALogP 1.95, HBA 5, HBD 2, PSA 43.43, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(CNC2CC2c2ccccc2)cc1)NO
InChIKey: VXQPRRASCRGURZ-ZHACJKMWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 308.38, ALogP 2.85, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): O=C1N(Cc2nc3cc(Br)ccc3n2CCCCO)c2ccccc2C12CCN(C1COC1)CC2
InChIKey: HVAUTQRKQFDWTL-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 539.47, ALogP 3.85, HBA 6, HBD 1, PSA 70.83, QED 0.46