lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(I)cc1F
InChIKey: FEETWFGNHVHRAS-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 496.3, ALogP 4.48, HBA 3, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCCCCC(=O)N1CCN(c3ccc4nnc(Cl)n4n3)CC1)C(=O)N2C
InChIKey: PZRJIXXLXBHAQL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 696.26, ALogP 6.7, HBA 9, HBD 0, PSA 116.21, QED 0.14
Compound (SMILES): CC(C)c1nonc1C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIKey: MLMTVMZWBBFCPF-LPHOPBHVSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HT-29 cells assessed as neutralization measured after 48 hrs by ELISA method
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 570.52, ALogP 3.99, HBA 8, HBD 2, PSA 130.55, QED 0.41
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)cs2)C[C@@H]1O
InChIKey: PLMYHNPIXAICML-MIYFUGHMSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 539.04, ALogP 2.28, HBA 10, HBD 4, PSA 164.73, QED 0.3
Compound (SMILES): COc1cc(NC(=O)[C@H]2CCCCN2)ccc1-c1cnco1
InChIKey: OWVURHYRLHNMRM-CYBMUJFWSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 301.35, ALogP 2.43, HBA 5, HBD 2, PSA 76.39, QED 0.91
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@@H](CO)c4ccc(F)cc4)n3)cc12
InChIKey: RASWQTYRURGDRW-IBGZPJMESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 363.4, ALogP 3.61, HBA 5, HBD 3, PSA 86.72, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc2cc(O)ccc2oc1=O
InChIKey: DXLUEFNTOMBIKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 238.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 241.22, ALogP 0.15, HBA 5, HBD 2, PSA 110.6, QED 0.69
Compound (SMILES): CNC(=O)c1[nH]c2nc(C)nc(Cl)c2c1Br
InChIKey: PLFOJRNQRMXOSQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.55, ALogP 2.04, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): CC(C)CCn1c(CN2C(=O)C3(CC3)c3cccc(F)c32)nc2cc(CN)ccc21
InChIKey: WPFHBMNLWXTXFJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.51, ALogP 4.26, HBA 4, HBD 1, PSA 64.15, QED 0.67
Compound (SMILES): NCc1ccc(-c2ncc(NCC3CCNCC3)nc2C(=O)Nc2ccc(I)cc2)cc1
InChIKey: XICMXIMHBLNRET-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 542.43, ALogP 3.87, HBA 6, HBD 4, PSA 104.96, QED 0.34
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2ccc3occc3c2)ccn1
InChIKey: AJRYZPHNCDOEMS-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 413.48, ALogP 3.83, HBA 5, HBD 2, PSA 78.6, QED 0.5
Compound (SMILES): CCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: VHYWETKTNNZSJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.31, ALogP 3.04, HBA 7, HBD 1, PSA 80.4, QED 0.83
Compound (SMILES): O=C(O)c1ccc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c2ccccc2)cc1
InChIKey: IGWIUKYUKCCQNT-NXCFDTQHSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of basal state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr by ADP-GLO Max Assay
Measurement: EC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 500.42, ALogP 6.15, HBA 4, HBD 2, PSA 70, QED 0.39
Compound (SMILES): Sc1nnc(-c2ccccc2-c2ccccc2)[nH]1
InChIKey: CSDCNXJRLZQRMZ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 433.49 nM (pChEMBL 6.360000133514404)
Descriptors: MW 253.33, ALogP 3.43, HBA 3, HBD 2, PSA 41.57, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc2cccc(F)c2oc1=O
InChIKey: JZQNKNFGWYUVLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 167.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 243.21, ALogP 0.58, HBA 4, HBD 1, PSA 90.37, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2cc(=O)[nH]c3ccc(F)cc23)CC1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: UHSZGZYRULBTQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by using poly (Glu:Tyr 4:1) as substrate measured after 45 mins by Kinase-Glo max based microplate reader
Measurement: IC50 = 169.7 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.98, ALogP 4.2, HBA 6, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCc1ccc(NCc4ccc(C(=O)NO)cc4)cc1)(C3)C2
InChIKey: OYYLVIRWYJWNIM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 433.6, ALogP 5.26, HBA 4, HBD 4, PSA 73.39, QED 0.36
Compound (SMILES): C[C@H](Oc1ccc(C(=O)NC2CCOCC2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: PWSFKBXTCNFICI-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.47, ALogP 2.93, HBA 7, HBD 1, PSA 91.16, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: TUUPHEADJNWDNN-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1125.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)C(C)C)cc1
InChIKey: QVSALJJSMBHNIY-YDQXKSBXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 554.67, ALogP 3.31, HBA 7, HBD 4, PSA 136.4, QED 0.2
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: KHMVZHJOFXEFAT-FQEVSTJZSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 466.46, ALogP 3.4, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)c1
InChIKey: KCASVXKHFZXGIE-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.51, ALogP 4.14, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): C=CCOCC(O)C[Se]CC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: QVSGWSCJAZLDGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 487.34
Compound (SMILES): CCOc1cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4
InChIKey: YZHXPHUHXSOEGP-CMDGGOBGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 520.58, ALogP 6.07, HBA 7, HBD 1, PSA 104.43, QED 0.21
Compound (SMILES): CNC(=O)c1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)n2)c1
InChIKey: VDRVNLINQWSXLE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 540.56, ALogP 4.87, HBA 7, HBD 4, PSA 134.34, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2c(=O)o1)C(F)(F)F
InChIKey: OESYATCJAHPFLT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.25, ALogP 3.36, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): CCCNCCC(=O)Nc1c[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: YTDVNZLTGAMUAK-GDNBJRDFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 370.43, ALogP 3.28, HBA 3, HBD 4, PSA 86.02, QED 0.45
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO.Cl
InChIKey: SXTZTWBCXVRWOK-BTQNPOSSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.46, ALogP 0.29, HBA 7, HBD 5, PSA 149.26, QED 0.35
Compound (SMILES): N=C(N)NCCCCC(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WAEJZXHOBNXVEB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: CD4 mimetic activity at gp120 in HIV-1 KP-5mvcR infected in human TZM-bl cells assessed as inhibition of viral entry by measuring reduction in RLU by single round assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 534.11, ALogP 2.33, HBA 5, HBD 6, PSA 152.44, QED 0.12
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: RPRSJDCHXQHTDN-XEENTHDRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 2136.37
Compound (SMILES): CNC(=O)C(C)N(CC(O)(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: RJGIXXZQQPSUGA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 447.54, ALogP 2.21, HBA 5, HBD 2, PSA 91.64, QED 0.58
Compound (SMILES): Cc1nsc(N2CCCN(Cc3cc4ccccc4nc3N3CCOCC3)CC2)n1
InChIKey: GARHYSIXHOTWRK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 424.57, ALogP 2.94, HBA 8, HBD 0, PSA 57.62, QED 0.64
Compound (SMILES): CCN(CC)C(=O)/C=C/c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: HJPITTVAVXETJP-WYMLVPIESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 39270 nM (pChEMBL 4.409999847412109)
Descriptors: MW 339.44, ALogP 4.16, HBA 3, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=C(O)/C=C/C(=O)O
InChIKey: ONDIZFZEFXZDQJ-UGDAXESUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): CNC(=O)CN(CC(c1ccccc1)n1cccn1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: LCHAUIFENUJYEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.47, ALogP 1.37, HBA 6, HBD 1, PSA 89.23, QED 0.64
Compound (SMILES): COc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H](CCC(=O)O)O3)c1
InChIKey: DHOYTCLVDFNMTL-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.51, ALogP 5.2, HBA 5, HBD 1, PSA 93.14, QED 0.46
Compound (SMILES): CCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: JJPWXSHEZWKTKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.46, ALogP 5.56, HBA 3, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): CN(c1ccn(C)n1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: BNBASDDWNLWQCH-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.41, ALogP 2.31, HBA 9, HBD 1, PSA 85.4, QED 0.56
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(C)c23)n[nH]1
InChIKey: LURYOAGETDDIFD-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.92, ALogP 5.24, HBA 6, HBD 3, PSA 87.75, QED 0.38
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3ccccc32)cc1
InChIKey: NQVDRCWYKLNRPA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant C-terminal FLAG-His-tagged human HDAC1 expressed in baculovirus infected Sf21 insect cells using RHK-K(Ac)-AMC peptide as substrate measured after 60 mins by fluorimetry analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2cc3cc(Br)ccc3o2)c1
InChIKey: COADOKSJADUYBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 280.1 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.25, ALogP 3.49, HBA 4, HBD 3, PSA 114.43, QED 0.61
Compound (SMILES): Cc1cc(OC(F)(F)c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CNC(C)(CO)CO
InChIKey: LJZDFIGKBQABPT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 16.31 nM (pChEMBL 7.789999961853027)
Descriptors: MW 630.69, ALogP 6.15, HBA 8, HBD 3, PSA 113.2, QED 0.17
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1C(F)(F)F
InChIKey: BTPZYXQYPWFYBC-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 393.37, ALogP 2.68, HBA 8, HBD 3, PSA 107.78, QED 0.71
Compound (SMILES): COc1cccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)cc2)c1
InChIKey: ZZLLQSNFRDLLFM-IZAXUBKRSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 325.43, ALogP 4.51, HBA 4, HBD 0, PSA 30.82, QED 0.58
Compound (SMILES): O=C(CCc1ccc(CN2c3ccccc3Sc3ccccc32)cc1)NO
InChIKey: LGAOFJJXEWRQTK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.48, ALogP 4.93, HBA 4, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): CN[C@H](CC(C)C)C(=O)Nc1ccc(-c2cnco2)c(OC)c1
InChIKey: ABQQQLBBJJHYDD-CQSZACIVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 317.39, ALogP 2.92, HBA 5, HBD 2, PSA 76.39, QED 0.82
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1
InChIKey: GSOFHJCBUDDETK-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 348.28, ALogP 4.4, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cc(-c2nc3c(Cl)cc(OCCNC(=O)OC(C)(C)C)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: MXBHINMXOXIVPP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 501.01, ALogP 5.08, HBA 8, HBD 1, PSA 95.34, QED 0.38
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: DSLVDHMVWZDRGC-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 432.45, ALogP 3, HBA 7, HBD 4, PSA 145.94, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2)cc1
InChIKey: CBKVXTVDXOQSJH-KKUQBAQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 517.69, ALogP 2.57, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc(OC)c2F)CC1
InChIKey: VFSHJPCTGIFIEX-ZRGWGRIASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.91, ALogP 5.37, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: GARQBSXGRMADJD-IZNYUNPTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2178.45
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIKey: JUOHVPUSQDMDBA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation in human MDA-MB-231 cells by sandwich ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.88, ALogP 3.2, HBA 5, HBD 2, PSA 115.56, QED 0.75
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccsc4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: RPVKNBRFRTVRGO-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 586.8, ALogP 5.41, HBA 6, HBD 1, PSA 65.12, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc(-c2n[nH]c3cc(F)ccc23)cc1)C1CC1
InChIKey: HQVCEQYSPKXVFR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 331.37, ALogP 3.27, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): Cn1cc(SCC(=O)NCc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FDVVVCKJTOJTHY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 379.31, ALogP 4.89, HBA 3, HBD 1, PSA 34.03, QED 0.64
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIKey: LPJAKJUVEMSSSX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 549.66, ALogP 4.84, HBA 9, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)c(C#N)c3cc(C(=O)O)c(=O)n1c23
InChIKey: QKDOIDYWVJONBD-WDEREUQCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Qpatch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.42, ALogP 1.98, HBA 7, HBD 2, PSA 121.58, QED 0.79
Compound (SMILES): O=C(OCc1cccc2ccc3cccc(COC(=O)c4ccccc4)c3c12)c1ccccc1
InChIKey: USMCYEPEYOCYEO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) expressed in human LNCaP cells assessed as suppression of pioglitazone-induced PPAR response element driven firefly luciferase activity measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 446.5, ALogP 6.71, HBA 4, HBD 0, PSA 52.6, QED 0.21
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: OPBAMOFLGMAYSS-XKIFMCPMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1125.41
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CCNCC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: SJBUERXIOZEVTJ-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 502.68, ALogP 2, HBA 6, HBD 4, PSA 124.76, QED 0.35
Compound (SMILES): C=CC(=O)N1CCN(c2cc(C(=O)NC3(CC)CCNC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIKey: CEJMDPIUVBSTPO-HJYWNDIWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human recombinant SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 591.76, ALogP 4.09, HBA 7, HBD 2, PSA 104.6, QED 0.4
Compound (SMILES): Cc1cc(C)c(N)cn1
InChIKey: SHSQTJRJQHPJRQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Binding affinity to UHRF1 TTD (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)OCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)NC6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SXVKPQMSSWWPSA-JAZUPRQQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 306.4 nM (pChEMBL 6.510000228881836)
Descriptors: MW 599.85, ALogP 7.61, HBA 5, HBD 2, PSA 101.93, QED 0.3
Compound (SMILES): COCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccc(OC)cc4)sc3c2)c(OC)c1C
InChIKey: SEAHBPHPHKWELY-IBGZPJMESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 595.74, ALogP 5.87, HBA 9, HBD 2, PSA 108.01, QED 0.15
Compound (SMILES): Fc1cc(-c2cccc(C(F)(F)F)c2)ccc1CO[C@H]1C[C@@H](N=C=S)C1
InChIKey: KGODHBBOHBOYGT-CALCHBBNSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 381.39, ALogP 5.66, HBA 3, HBD 0, PSA 21.59, QED 0.38
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1ccc(F)cc1
InChIKey: BZZPAUKEVRRZOX-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 354.38, ALogP 2.6, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3[nH]c(C(=O)NCC4CCNCC4)nc3c2)cc1
InChIKey: BOPNJXIPUCBYCR-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 390.53, ALogP 4.26, HBA 3, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)CNc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: GTNBQRBBZZVNOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 293.8 nM (pChEMBL 6.53000020980835)
Descriptors: MW 304.37, ALogP 1.94, HBA 4, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): Cc1cccc(C)c1S(=O)(=O)N1CCC(Oc2cnccn2)CC1
InChIKey: UQZCQVBPNIQDTI-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.44, ALogP 2.33, HBA 5, HBD 0, PSA 72.39, QED 0.85
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc(F)cc2Cl)CC1
InChIKey: BQIZJHQCECQJMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.87, ALogP 4.99, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)cn2c1nc1ccccc12
InChIKey: GXANDFPNVQWANX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 294.75, ALogP 3.79, HBA 4, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)N(Cc1ccc(C(=O)NO)cc1)CCCC2
InChIKey: ZPDJOGLRMYEITN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.42, ALogP 3.17, HBA 5, HBD 2, PSA 71.03, QED 0.64
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)c3ccc(C(C)C)cc3)c2C1=O
InChIKey: JUIAFIKDIOIKHT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 594.67, ALogP 4.08, HBA 6, HBD 2, PSA 128.88, QED 0.41
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCN/C(=N\C#N)Nc4ccncc4)cc23)c1
InChIKey: XSONJYMNNFECBU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide and pyrophosphate as substrate incubated for 60 mins and measured for 30 mins at 5 mins interval by colorimetric assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 534.62, ALogP 5.24, HBA 8, HBD 3, PSA 129.37, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)cc1
InChIKey: XDXFTCHYIRIKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 114.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 368.44, ALogP 1.14, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccccc4)[C@@]2(C)C3)cc1
InChIKey: WZLSYKQRHBXSKA-AFESJLNVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.52, ALogP 5.66, HBA 3, HBD 1, PSA 38.05, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ncnc5c4CCN(CC4CCN(C)CC4)C5)c(F)c3)cn(C3CCCC3)c2=O)nc1
InChIKey: SAIJSXPUPZBTMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 668.77, ALogP 4.49, HBA 11, HBD 1, PSA 127.48, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2n[nH]c3cc(F)ccc23)cc1
InChIKey: MAAXBJWXEVWWAL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 305.33, ALogP 2.74, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc3ccc(OC)cc23)n[nH]1
InChIKey: GEGGWFUNXFASDQ-ZDUSSCGKSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.47, ALogP 4.98, HBA 6, HBD 3, PSA 87.75, QED 0.4
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(OCCO)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIKey: GCDRVAIZUBXMFH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 519.41, ALogP 3.31, HBA 8, HBD 3, PSA 127.08, QED 0.41
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3cccc(O)c3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: XSSLOBFSUNRXOK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.99, ALogP 5.08, HBA 6, HBD 2, PSA 105.83, QED 0.43
Compound (SMILES): Nc1nc2cc(O[C@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)ccc2cc1F
InChIKey: OPJSGLVCNKYGAA-OKLJIELZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 452.45, ALogP 1.51, HBA 10, HBD 4, PSA 154.56, QED 0.36
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OCCO)c(C)c2)cc1
InChIKey: XMLTZANZJAQSEC-RUDMXATFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.46, ALogP 4.29, HBA 4, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCC6CCC6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: IYNZGMDJLZORCW-YSZDWGKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 540.75, ALogP 6.3, HBA 5, HBD 1, PSA 42.96, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3Br)CC1)C2
InChIKey: FSPIVGUGVRXXQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.39, ALogP 5.22, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nc3ccccc32)C1
InChIKey: KPRCIXXVHPTQRA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 453.48, ALogP 3.66, HBA 5, HBD 1, PSA 83.88, QED 0.45
Compound (SMILES): CC(C)(O)c1cccc(-n2cc(F)c3cnc(Nc4ccc(C(=O)NC5CCOCC5)cc4)nc32)n1
InChIKey: JSOGYNPOXPTXNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.54, ALogP 3.83, HBA 8, HBD 3, PSA 114.19, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(O[C@H]3C[C@@H](N=C=S)C3)cc2)cc1F
InChIKey: YJVKTTANAVOQRA-FZNQNYSPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 329.4, ALogP 4.51, HBA 4, HBD 0, PSA 30.82, QED 0.6
Compound (SMILES): Nc1cc(Cc2ccn(Cc3cccc(Oc4cccc5c4CNC5)c3)n2)c2nn[nH]c2n1
InChIKey: HJQUGIXWUNPAOH-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 438.5, ALogP 3.17, HBA 8, HBD 3, PSA 119.56, QED 0.37
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C4CC4)CC3)c2n1
InChIKey: NIGCCZSTCROUQZ-SZPZYZBQSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 545.69, ALogP 3.61, HBA 9, HBD 2, PSA 104.62, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)[n+](C)c(C)c1cccn12.[I-]
InChIKey: BNEOJHSKVRSJGX-UHFFFAOYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.29, ALogP 2.53, HBA 1, HBD 0, PSA 8.29, QED 0.51
Compound (SMILES): O=C(CC(CC(=O)Nc1ccccc1O)c1ccc(Cl)cc1Cl)NO
InChIKey: AINMNVYEIUFMJF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.23, ALogP 3.71, HBA 4, HBD 4, PSA 98.66, QED 0.35
Compound (SMILES): Cc1nn(C)c(Cl)c1Cc1noc(-c2sc3nc(C(F)(F)F)ccc3c2C)n1
InChIKey: QTTFLWHGYVUDOV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 427.84, ALogP 4.96, HBA 7, HBD 0, PSA 69.63, QED 0.46
Compound (SMILES): CCOC(=O)CCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: KFKXYFUQAANNHI-HMWDHGCWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 479.53, ALogP 0.81, HBA 11, HBD 4, PSA 156.39, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(=O)NCc1ccc(CN)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: WBTAENOLNWEXPJ-AGSXMJPOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B-NS3 protease using Abz-Nle-Lys-Arg-Arg-Ser-Tyr(3-NO2)-NH2 as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured for 15 mins by FRET assay relative to control
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 763.94, ALogP 2.87, HBA 8, HBD 9, PSA 239.57, QED 0.03
Compound (SMILES): CC(c1ccccc1)N(C)C(=O)Nc1ccccc1
InChIKey: SFXJJFNLWQDWLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.33, ALogP 3.91, HBA 1, HBD 1, PSA 32.34, QED 0.88