lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-n4ccnc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: QKUMTMOJNZWMQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 462.92, ALogP 4.33, HBA 7, HBD 1, PSA 102.66, QED 0.39
Compound (SMILES): O=c1[nH]cnc2c1ncn2C[C@H]1CCCN1CCP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: SHFFVYVZYZBKCV-KLQYNRQASA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by Hanes-plot based method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.28, ALogP -0.24, HBA 6, HBD 3, PSA 124.34, QED 0.65
Compound (SMILES): COC(=O)c1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
InChIKey: HMPQDKFMNIOTIO-GXDHUFHOSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 353.4, ALogP 4.1, HBA 5, HBD 1, PSA 76.49, QED 0.7
Compound (SMILES): N/C(=N\C(=O)NCCc1ccccc1)Nc1cccc(-c2csc(N)n2)c1
InChIKey: PCVRCQPUHTZIEZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.48, ALogP 3.07, HBA 4, HBD 4, PSA 118.42, QED 0.4
Compound (SMILES): N#Cc1c[nH]c2c(Cl)cc3c(c12)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N1CCC(n2c(=O)[nH]c4ncccc42)CC1)C3
InChIKey: OBKQTERSBVILMZ-INIZCTEOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 600, ALogP 4.05, HBA 6, HBD 2, PSA 130.88, QED 0.37
Compound (SMILES): CC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)C1(NC(=O)COc2ccccc2-c2n[nH]c3ccc(Cl)cc23)CC1)C(=O)NC(=O)CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: CQCQNMJFDYVMFG-WLSDRMAQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xl (unknown origin) measured by surface plasmon resonance based pull down assay
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 975.55, ALogP 3.03, HBA 12, HBD 8, PSA 271.04, QED 0.05
Compound (SMILES): COC1=CC(=O)N(C(=O)[C@@H](CCC(Cl)(Cl)Cl)NC(=O)C(C)(C)C)[C@@H]1CCC(Cl)Cl
InChIKey: QUDLJVQLUDQMJL-GHMZBOCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells transfected with PSA assessed as inhibition of R1881-induced PSA luciferase activity pretreated with compound followed by R1881 addition and measured after 48 hrs by luciferase assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 510.67, ALogP 4.52, HBA 4, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: MQFJESBYBZTGIK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 483.58, ALogP 3.27, HBA 9, HBD 3, PSA 109.89, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCC3NC(=O)NC3=O)CC2)cc1
InChIKey: QIKHNUORULICMT-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.39, ALogP 0.33, HBA 5, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): COc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Nc3nc4ccccc4n4cnnc34)cc2)c1
InChIKey: RPUPQBKJIQABKF-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.94, ALogP 4.48, HBA 8, HBD 2, PSA 110.51, QED 0.37
Compound (SMILES): Cc1cccc(Cn2c(CN3CCN(C(=O)C4CC4)CC3)nc3ccccc32)c1
InChIKey: UUGHMMOWDDXPKH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 388.52, ALogP 3.45, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): C#CCNC1CCc2c(SCc3cccc(C)c3)cccc21
InChIKey: PODSKUQTSXUJPO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.46, ALogP 4.5, HBA 2, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1cc(O)cc(O)c1
InChIKey: XJWWNFLIZMMBDP-RQZCQDPDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 349.18, ALogP 3.01, HBA 4, HBD 3, PSA 81.92, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(CNc3ccc(C(=O)NO)cc3)n(-c3ccccc3)n2)s1
InChIKey: FHHRSQAWPUUWAA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.48, ALogP 4.04, HBA 7, HBD 3, PSA 92.07, QED 0.33
Compound (SMILES): C=CCCc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)C(F)(F)CN)CC3)c2[nH]c1=O
InChIKey: ICEVJGDKOVBVQU-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human partial length TAF1 bromodomain 2 (D1521 to D1656 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.55, ALogP 2.84, HBA 6, HBD 3, PSA 113.34, QED 0.49
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccc(Cl)c(Cl)c1
InChIKey: FTHRPHFELISHGC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 355.2, ALogP 4.27, HBA 5, HBD 3, PSA 82.45, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: LBOODJYGYKKGGX-YKJRIGCOSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1312.58
Compound (SMILES): O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1C1CC1)C23
InChIKey: MQYQKMUBMZFMRY-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 526.49, ALogP 3.26, HBA 7, HBD 1, PSA 82.42, QED 0.62
Compound (SMILES): CC(=O)c1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIKey: MBFFMKIXJUQMAZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 270.28, ALogP 3.17, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccnc3)CC2)N1
InChIKey: MOCDMUMSDFCTSR-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 1749 nM (pChEMBL 5.760000228881836)
Descriptors: MW 317.35, ALogP -0.28, HBA 5, HBD 2, PSA 94.64, QED 0.74
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCCCCCC(=O)NO)(C3)C2
InChIKey: FFQIAPNNAZFJSB-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 3, PSA 78.43, QED 0.33
Compound (SMILES): COc1ccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@H]5CNCC56CC6)cc34)cn2)cc1
InChIKey: YKPKMHDRICWTMS-NRFANRHFSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.93, ALogP 4.24, HBA 6, HBD 3, PSA 79.79, QED 0.44
Compound (SMILES): [2H]C([2H])(c1ccc(C(F)(F)F)nc1)c1c[nH]c(C(=O)NC(C)c2cc(C)on2)c1C
InChIKey: ZSWPHJIUNXODMH-RJSZUWSASA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.38, ALogP 4.12, HBA 4, HBD 2, PSA 83.81, QED 0.68
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNCc3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIKey: FOFGBZQNHMMVTL-MENZVKOBSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 mins followed by addition of ATP and measured after 4 mins by Scintillation counting method
Measurement: Ki = 1260.73 nM (pChEMBL 5.900000095367432)
Descriptors: MW 568.7, ALogP -0.16, HBA 12, HBD 5, PSA 190.92, QED 0.19
Compound (SMILES): COc1c(OCc2ccccc2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: XPNRZKSTQYGTBE-FMIVXFBMSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 582.65, ALogP 7.25, HBA 7, HBD 1, PSA 104.43, QED 0.12
Compound (SMILES): COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: HJEBGPNPTGXZIA-GSBZAIBZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 691.57, ALogP 9.75, HBA 4, HBD 1, PSA 76.07, QED 0.2
Compound (SMILES): O=C(Nc1cccc(C(F)=C2CCN(C(F)F)CC2)n1)c1c(F)cc(F)cc1F
InChIKey: MADAKGCKOJJCCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Agonist activity at 5HT1F receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 813.4 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.34, ALogP 4.75, HBA 3, HBD 1, PSA 45.23, QED 0.58
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: GDHQNTDJCJARCQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 571.52, ALogP 8.16, HBA 2, HBD 1, PSA 57.61, QED 0.25
Compound (SMILES): COc1cc(NC(=O)C[C@@H](N)C(C)C)ccc1-c1cnco1
InChIKey: NPMSCEHWQLLWQQ-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 303.36, ALogP 2.66, HBA 5, HBD 2, PSA 90.38, QED 0.86
Compound (SMILES): COc1cc(F)cc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3[C@H]2C)c1
InChIKey: OVOROROZROZOFN-PUAOIOHZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 584.05, ALogP 3.9, HBA 8, HBD 3, PSA 125.91, QED 0.35
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: MHAUDLYXHXKSIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 558.55, ALogP 4.7, HBA 9, HBD 1, PSA 113.04, QED 0.31
Compound (SMILES): Nc1ccc(Cl)cc1-c1nnc[nH]1
InChIKey: YLZNCOGLABONRN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 194.62, ALogP 1.71, HBA 3, HBD 2, PSA 67.59, QED 0.68
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@@H](CO)c4ccc(F)c(F)c4)n3)cc12
InChIKey: OALWIWNIHIFNID-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 = 24.69 nM (pChEMBL 7.610000133514404)
Descriptors: MW 381.39, ALogP 3.75, HBA 5, HBD 3, PSA 86.72, QED 0.49
Compound (SMILES): OC(CN1CCCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: VXMFEHUNDKFMOF-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hydrolysis incubated for 30 mins by colorimetric method
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 363.29, ALogP 4.56, HBA 3, HBD 1, PSA 28.4, QED 0.74
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1NN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: MUHYHLFUAPFACM-FIHPKFJVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 654.62, ALogP 6.2, HBA 5, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(C)c1
InChIKey: KDMKSEDLZSIPGI-MFOYZWKCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 = 12020 nM (pChEMBL 4.920000076293945)
Descriptors: MW 308.35, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=C(O)CC(O)C(=O)O
InChIKey: LVNUVOBIKVRCLR-GEEYTBSJSA-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): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc(F)c(F)c2)ccn1
InChIKey: QYQPZERKGHQLON-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 365.38, ALogP 3.74, HBA 3, HBD 1, PSA 59.22, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIKey: WGSBMUAIERPDAY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 2.95, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): OC1CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIKey: NYRRFAAEZAYTHH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 494.02, ALogP 5.7, HBA 7, HBD 2, PSA 66.85, QED 0.37
Compound (SMILES): COc1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIKey: AIIHXULHGYZIGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 436.53, ALogP 4.06, HBA 6, HBD 1, PSA 69.56, QED 0.4
Compound (SMILES): COc1cc2c(cc1F)CC(CC1(F)CCN(Cc3ccc(F)cc3)CC1)C2=O
InChIKey: CFDALGZRSMRDON-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 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.44, ALogP 4.72, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc(F)c(-c3c[nH]c4ncnc(N)c34)cc2F)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: NHYCOOHRGHVZOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 518.5, ALogP 5.29, HBA 6, HBD 3, PSA 118.69, QED 0.29
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](CCN)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(F)cc2)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: XJISEFFENUPEDX-POPQXVTJSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 2153.42
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2c(=O)[nH]nc12
InChIKey: PJZMRPGTHQONJE-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.39, ALogP 2.47, HBA 7, HBD 2, PSA 97.2, QED 0.55
Compound (SMILES): O=C(CN1CCN(c2cc(=O)[nH]c3ccc(F)cc23)CC1)Nc1nc(-c2ccccc2)cs1
InChIKey: UTWBJHJCMRRTML-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 = 46.83 nM (pChEMBL 7.329999923706055)
Descriptors: MW 463.54, ALogP 3.55, HBA 6, HBD 2, PSA 81.33, QED 0.47
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1cc(NCCc2ccccc2)ncc1[N+](=O)[O-]
InChIKey: NLUCSYKEXQGXAB-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 446.53, ALogP 2.39, HBA 7, HBD 5, PSA 141.45, QED 0.13
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc3cccnc23)C(=O)NC1=O
InChIKey: ZZHQVFGHSCTUGB-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 345.36, ALogP 2.72, HBA 5, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(Cl)c2)CC1
InChIKey: MOOPXTKSFMRYPX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.93, ALogP 3.79, HBA 4, HBD 0, PSA 41.37, QED 0.64
Compound (SMILES): NC(=S)NNC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIKey: BBXNSTAOLUDAAN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) by colorimetric assay
Measurement: IC50 = 5.074 nM (pChEMBL 8.289999961853027)
Descriptors: MW 367.43, ALogP 0.85, HBA 5, HBD 3, PSA 102.04, QED 0.47
Compound (SMILES): O=C(c1ncc(CN2CC(O)C2)s1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: VOVNJVWJWJEAQL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 391.5, ALogP 3.19, HBA 5, HBD 1, PSA 56.67, QED 0.74
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(NC3CCCC3)n1)CN(C)CC2
InChIKey: HYMTXHVSXJUIPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 396.5, ALogP 2.67, HBA 7, HBD 3, PSA 105.4, QED 0.69
Compound (SMILES): Cc1cc(-c2cccnc2)c2ncn(C)c(=O)c2c1
InChIKey: VQQDZSYQVYWZJY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 2.3, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC(C)C)cc2C)C1
InChIKey: FRSMPMAHADWRAI-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate measured every 2 mins for 2 hrs in presence of ATP by microplate reader assay
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 519.63, ALogP 4.98, HBA 6, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3ccc(-c4c(C)noc4C)cn23)cc1
InChIKey: KEDYZKFHOIDRJI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 3.54, HBA 6, HBD 1, PSA 81.66, QED 0.58
Compound (SMILES): CCNC(=O)c1ccc(O[C@@H](C)c2ccccc2)c(-c2cn(C)nn2)c1
InChIKey: VZVLEUYPQRNNJB-AWEZNQCLSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.42, ALogP 3.37, HBA 5, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): O/N=C(/Nc1ccc(Cl)cc1)c1ccc2occc2c1
InChIKey: GZOAGEFBOQRIJL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.72, ALogP 4.33, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): CCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C[C@@H]1C
InChIKey: YKJJOBUFDAYUDT-HNNXBMFYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of NAAA (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.58, ALogP 3.97, HBA 6, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): O=C(Nc1nccc2c1[nH]c1cc(F)ccc12)C1CC1
InChIKey: BKCNSXWGOKCJPL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 269.28, ALogP 3.2, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COCCOc1cc2ncnc(Oc3ccc(OC)cc3)c2cc1OCCOC
InChIKey: LEIUILMHMUMCNG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.43, ALogP 3.48, HBA 8, HBD 0, PSA 81.16, QED 0.45
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCCCCCCCCCOc5cccc6c5c5c(n6CCc6cccc(OC)c6)-c6ccccc6C5=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: OBHNEKNNUZAFTM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 877.09, ALogP 13.1, HBA 8, HBD 0, PSA 80.92, QED 0.07
Compound (SMILES): CCCCc1[nH]c(=O)c(-c2nc(Cc3ccccc3)no2)c(O)c1-c1c(OC)cccc1OC
InChIKey: MJQVZEYYEJSXFH-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 461.52, ALogP 4.75, HBA 7, HBD 2, PSA 110.47, QED 0.37
Compound (SMILES): CC(=O)CCc1cccc(O)c1O
InChIKey: NVSOYOYAQWVGSA-UHFFFAOYSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 180.2, ALogP 1.62, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIKey: ZJRVNTQPMGMJOH-QZTJIDSGSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 624.41, ALogP 1.79, HBA 5, HBD 8, PSA 193.42, QED 0.07
Compound (SMILES): CCNc1sc(Br)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIKey: RKMTTZCMSYZLQW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni thioredoxin glutathione reductase incubated for 50 mins by thio-glo reagent based fluorescence method
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 296.1, ALogP 2.76, HBA 6, HBD 1, PSA 98.31, QED 0.68
Compound (SMILES): CN1C(=S)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21
InChIKey: IECXSYCNRXFRJS-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system incubated for 1 hr under shaking condition by Kinomescan method
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 393.47, ALogP 2.35, HBA 5, HBD 2, PSA 83.14, QED 0.66
Compound (SMILES): CN1C(N)=N[C@](C)(c2cc(-n3[se]c4cc(F)c(F)cc4c3=O)ccc2F)CS1(=O)=O
InChIKey: DDJYZAZIJJNTEU-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-Dnp-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 503.36
Compound (SMILES): O=C(O)[C@@]1(CCN2CCCCC2)NCC[C@H]1CCCB(O)O
InChIKey: HXSRLJCBZDVBLE-HIFRSBDPSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 312.22
Compound (SMILES): Oc1ccc(-c2n[nH]c3ncc(Br)cc23)cc1
InChIKey: BZNZVNQDMRWLSV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 290.12, ALogP 3.09, HBA 3, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccsc3)c2)cc1
InChIKey: LMQCGAHJTABBJT-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14 (unknown origin) expressed in HEK293 cells assessed as reduction in cAMP production incubated for 30 mins by ADP-glo assay
Measurement: IC50 = 9.74 nM (pChEMBL 8.010000228881836)
Descriptors: MW 337.4, ALogP 4.67, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1N(C)C
InChIKey: XUVLLHQXENRQMM-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 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 355.23, ALogP 3.31, HBA 5, HBD 3, PSA 82.18, QED 0.58
Compound (SMILES): O=C(NCCO)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: FRUTYQFAINTVPW-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.76, ALogP 3.66, HBA 3, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5cc6c(s5)CCCC6)c(F)c4)ccnc3[nH]2)cn1
InChIKey: PKTJZXHYXWJXQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.58, ALogP 5.03, HBA 6, HBD 2, PSA 88.49, QED 0.36
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CC5CCOC5)c4c3)c[nH]c2c1
InChIKey: VUWSQISNVLCMTI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 318.38, ALogP 3.62, HBA 4, HBD 1, PSA 55.73, QED 0.63
Compound (SMILES): O=C(NCCc1ccsc1)Nc1ccc(Cl)cc1
InChIKey: ZPMUYEAYCXKXHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.78, ALogP 3.77, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1ccc(CN2CCS(=O)(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: IHSWRKIJTVDUTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.51, ALogP 1.25, HBA 5, HBD 1, PSA 100.78, QED 0.84
Compound (SMILES): OCc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Br)cc1
InChIKey: WUGPMPWUGQELJM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 397.27, ALogP 5.05, HBA 3, HBD 1, PSA 38.69, QED 0.67
Compound (SMILES): CC(NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl)c1ccccc1
InChIKey: OFMSCVAPMJLRKE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization measured after 1 hr by ELISA
Measurement: IC50 = 41150 nM (pChEMBL 4.389999866485596)
Descriptors: MW 434.9, ALogP 4.28, HBA 5, HBD 3, PSA 108.64, QED 0.49
Compound (SMILES): Fc1cc2c(-c3ccc4c(C(F)(F)F)cccc4n3)c[nH]c2c(F)c1F
InChIKey: HTBJZSAUGVSIOK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 366.26, ALogP 5.82, HBA 1, HBD 1, PSA 28.68, QED 0.33
Compound (SMILES): Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: NXKBPGZQDHACPZ-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of tetra-acetylated H4 peptide from GST-tagged TAF1 bromodomain 2 (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.35, ALogP 2.56, HBA 5, HBD 1, PSA 69.56, QED 0.78
Compound (SMILES): c1ccc(CN2CCC(Nc3cccc(-c4nc5cc(OCCCN6CCCC6)ccc5o4)c3)CC2)cc1
InChIKey: VRTXAZNSFQCSIY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 510.68, ALogP 6.44, HBA 6, HBD 1, PSA 53.77, QED 0.25
Compound (SMILES): O=c1c2cc(NCc3cc(Br)ccc3O)ccc2nc2n1CCC2
InChIKey: FGJRCJIYVGSSQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 386.25, ALogP 3.42, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): Cc1nc(CO)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: KPJAYAKPXIMEII-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.44, ALogP 2.87, HBA 7, HBD 3, PSA 113.02, QED 0.44
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cccc(OC(F)(F)F)c2)ccn1
InChIKey: XHDHCSUBELIVSG-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 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.4, ALogP 4.36, HBA 4, HBD 1, PSA 68.45, QED 0.67
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCC3)c1cc2cc(Cl)ccc2[nH]1
InChIKey: SRGQTDMWOMYASR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.82, ALogP 3.73, HBA 4, HBD 2, PSA 79.78, QED 0.56
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: FWLUCRFKYIFJER-NYYWCZLTSA-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 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 270.35, ALogP 4.01, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5cccc(F)c5)cc4)[nH]c23)CC1
InChIKey: LYHXFEUIEJUWKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 473.51, ALogP 4.25, HBA 5, HBD 2, PSA 105.72, QED 0.41
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)N2CCC(OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: AWOSHOXWJZWZLO-LJROXPGUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 580.68, ALogP 1.63, HBA 7, HBD 3, PSA 138.6, QED 0.31
Compound (SMILES): C#Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4cc(-c5cnn(C)c5)sc34)cc2)c1
InChIKey: BIJHOOPTDHFJAP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 464.55, ALogP 5, HBA 7, HBD 2, PSA 84.73, QED 0.35
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1
InChIKey: IEFLNNDRWIDAIT-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 331.37, ALogP 2.81, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(Cl)n1
InChIKey: WBANUGXLMVIJLV-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.86, ALogP 3.97, HBA 7, HBD 2, PSA 106.85, QED 0.53
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)c1ccc(C(C)C)cc1
InChIKey: MLGLIGBDVREXSK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 416.6, ALogP 3.51, HBA 4, HBD 4, PSA 118.42, QED 0.3
Compound (SMILES): Cc1c(O)ccc2c(O)c(NC(=O)c3cccc(CCC(C)C)c3)c(=O)oc12
InChIKey: RRQFNAPCFNBQNE-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 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 381.43, ALogP 4.35, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1CC[C@@H]2O1
InChIKey: ZEIZSOHGPLLUEV-KWCYVHTRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 371.44, ALogP 1.58, HBA 7, HBD 2, PSA 102.16, QED 0.85
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)CCCc2ccccc2)C3)CC1
InChIKey: WZDCIPUMPREMMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 470.64, ALogP 2.52, HBA 4, HBD 0, PSA 64.17, QED 0.62
Compound (SMILES): C[C@@H](CNc1nc(NCCc2cccs2)nc(NC2CCC(C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1)c1ccccc1
InChIKey: DZDFEOOFCXOYJV-HVGLPDNPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 613.79, ALogP 5.79, HBA 9, HBD 5, PSA 141.16, QED 0.12
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
InChIKey: DCBQXVYNGIEOCM-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 368.39, ALogP 3.56, HBA 4, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): NCCCCCC1(C(=O)O)CCCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: XBJIYYNAOAZQNT-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 249.25, ALogP 1.39, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): COc1cc(F)c(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: AFJJSGHHIMYMGC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65