lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(C)CCc3nc4ccccc4n3CC(=O)Nc3ccc4c(c3)CCC4)cccc12
InChIKey: BDEHPUXSMJEQQW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 581.74, ALogP 5.25, HBA 6, HBD 1, PSA 87.54, QED 0.26
Compound (SMILES): COc1cc(/C=N/NC(=O)Nc2ccc(-c3c(-c4nc[nH]n4)sc(N4CCOCC4)c3C#N)cc2)cc(OC)c1OC
InChIKey: RLIKUWUEQIRQLU-IBBHUPRXSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 588.65, ALogP 4.09, HBA 11, HBD 3, PSA 159.01, QED 0.19
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CC[C@H]2c1ccccc1
InChIKey: KXPNLMZWAKJGRB-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.94, ALogP 5.19, HBA 7, HBD 2, PSA 76.89, QED 0.42
Compound (SMILES): CSC(Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O
InChIKey: VVTZCIBPJIURIN-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.55, ALogP 2.2, HBA 8, HBD 1, PSA 83.72, QED 0.19
Compound (SMILES): C[C@](O)(Cn1cc(Br)c(F)n1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: GLFIPMYNFOOFOV-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 436.16, ALogP 2.46, HBA 6, HBD 2, PSA 103.83, QED 0.72
Compound (SMILES): O=C(O)CNc1nc(N2CC3(COC3)C2)sc1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: LBOJMXPLDWXODC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 13350 nM (pChEMBL 4.880000114440918)
Descriptors: MW 450.52, ALogP 3.4, HBA 7, HBD 3, PSA 103.79, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)C2(NC(=O)Nc3ccc(Br)cc3)CCCC2)cn1
InChIKey: XAOWRGHTQQVXQO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.31, ALogP 4.23, HBA 3, HBD 3, PSA 83.12, QED 0.7
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCCNC(=O)Cc1onc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIKey: CWRUNDVYDPBFMH-GKFVBPDJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 695.94, ALogP 9.73, HBA 6, HBD 2, PSA 102.69, QED 0.07
Compound (SMILES): CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCN3CCOCC3)c21
InChIKey: MYPWBXZEBWGOHH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at full length human STING expressed in HEK293T cotransfected with pISRE-luc and cGAS incubated for 24 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.55, ALogP 1.99, HBA 9, HBD 2, PSA 129.53, QED 0.49
Compound (SMILES): Cc1c(N2CCC3(CC2)Cc2ncccc2[C@@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIKey: PUAFKERZWLWHED-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In-Vitro Safety Profile-Testing the Selectivity Over hErg: Inhibition of the ion channel hErg (or Kv11.1) current causes QT interval prolongation resulting in potentially fatal ventricular tachyarrhythmia called Torsade de Pointes. This is one of the major causes of cardiotoxicity and hErg channel activity is usually evaluated early in the drug development process to mitigate cardiotoxicity risk.hERG ion channel activity was assessed using a patch clamp technique in stable Kv11.1 (hERG) transfected human embryonic kidney cell line (HEK293). Whole cell recordings were carried out with an automated patch clamp device Patchliner™ from Nanion Technologies, Munich following manufacturer recommendation. Different concentrations of the test compound or reference, quinidine, were applied to whole cells suspension and current was measured using a pulse pattern with fixed amplitudes. The effect on Kv11.1 (hERG) ion channel activity was judged from the tail current amplitude and Changes in Kv11.1 (hERG) ion channel activity between control value (defined as 100%) and test compound and reported as percent change of control value of COI.
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 470.4, ALogP 4.39, HBA 6, HBD 1, PSA 77.04, QED 0.6
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ncccc23)N2CCC1CC2
InChIKey: OYFYXSIHVLYZOJ-NDENLUEZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor (unknown origin) by competitive binding assay
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.88, ALogP 4.37, HBA 4, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: HSJMNXXZYVFSJQ-HVRNLMOBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 734.86, ALogP 1.04, HBA 7, HBD 8, PSA 241.28, QED 0.05
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2C[C@@H]3C[C@H]2CN3C)n1
InChIKey: VNTBVLDPYQQQNX-IRXDYDNUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human PBMC assessed as inhibition of SLP76 phosphorylation by ELISA
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 430.49, ALogP 3.52, HBA 7, HBD 0, PSA 59.31, QED 0.49
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: XJCSHBIFSXBNBN-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.45, ALogP 4.15, HBA 4, HBD 1, PSA 58.37, QED 0.85
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RHNYTLYKSNHPOU-QFIJLSENSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 830.04, ALogP -0.04, HBA 11, HBD 11, PSA 310.19, QED 0.05
Compound (SMILES): CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1C(F)(F)F
InChIKey: WYZRRTANWFIKNF-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 486.93, ALogP 6.76, HBA 5, HBD 2, PSA 70.93, QED 0.33
Compound (SMILES): O=C(SCCc1ccc(O)cc1)SCc1ccc(Cl)cc1Cl
InChIKey: OZKGVOKOVPKPOQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.33, ALogP 6.03, HBA 4, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: QOMGQLZYIUPQLG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 553.53, ALogP 6.36, HBA 8, HBD 2, PSA 111.25, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: LROWEQWLRCXFQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 432.91, ALogP 1.55, HBA 5, HBD 4, PSA 147.46, QED 0.52
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCCCCCCC(=O)NO)cc12
InChIKey: OEMGJZQIDXYGFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 228.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 606.7, ALogP 5.49, HBA 7, HBD 5, PSA 145.68, QED 0.08
Compound (SMILES): COc1ccc(C(C)C)c2c1C(=O)C(O)(O)C2=O
InChIKey: PXHQIRFPVXVSCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 250.25, ALogP 0.88, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: HYVFROWVJNFGTM-FEJFBVIRSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 3730.27
Compound (SMILES): CCC(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1
InChIKey: MQIIVYOAOLYJSB-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of FITC-RIP140 peptide binding to N-terminal His-tagged human GST-ERRalpha-LBD (290 to 519 residues) expressed in Escherichia coli incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 360.24, ALogP 6.29, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): COc1ccc(C(=O)CC2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: OSRMMDIQMSUNFC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 39210 nM (pChEMBL 4.409999847412109)
Descriptors: MW 402.43, ALogP 1.5, HBA 6, HBD 1, PSA 123.84, QED 0.58
Compound (SMILES): C[C@@H](CNc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: NQGXTYTUMOTTJU-OKZBNKHCSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.94, ALogP 7.05, HBA 2, HBD 1, PSA 24.92, QED 0.5
Compound (SMILES): C=Cc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: VMPKPSHIYIYJEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 328.42, ALogP 4.18, HBA 5, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): COc1ccc(COc2ccc(NCc3ccc(N4CCN(C(C)=O)CC4)cc3)nn2)cn1
InChIKey: GGSULVYXXDWWSL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human autotaxin assessed as reduction in LPA production using LPC as substrate after 2 hrs by Rapidfire-MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.53, ALogP 2.74, HBA 8, HBD 1, PSA 92.71, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)OCCCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: NRIWJDFGJAEJRF-VBHAUSMQSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 592.72, ALogP 2.47, HBA 12, HBD 4, PSA 183.94, QED 0.16
Compound (SMILES): CCCCNNC(=O)c1cccs1
InChIKey: IQWVCXCHLBGGRL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 903.9 nM (pChEMBL 6.039999961853027)
Descriptors: MW 198.29, ALogP 1.78, HBA 3, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc2c(C(=O)[C@H](NC[C@@H](C)c3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1
InChIKey: QDOIWXLZWGTZOU-XHCCPWGMSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His-tagged p300 HAT (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli using biotinylated H3(1-21) peptide as substrate preincubated for 30 mins followed by biotinylated H3(1-21) peptide addition in presence of AcCoA and measured after 1 hr by scintillation counting method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 464.57, ALogP 5.11, HBA 4, HBD 3, PSA 97.78, QED 0.3
Compound (SMILES): Cc1[nH]c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1C
InChIKey: SPZIIVPHNHVCCV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.47, ALogP 3.47, HBA 4, HBD 1, PSA 57.8, QED 0.74
Compound (SMILES): Cc1cc(CN[C@H](CCO)C(=O)O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1C
InChIKey: FFYCBYUGBCZTQT-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 550.66, ALogP 5.35, HBA 7, HBD 4, PSA 127.5, QED 0.18
Compound (SMILES): CCOC(=O)OCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: IYSIPEAXDMBPQP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter gene activity incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 557.56, ALogP 5.54, HBA 10, HBD 0, PSA 120.64, QED 0.2
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(F)cc2F)CC1
InChIKey: SEXPWXSCWXBTEP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.47, ALogP 4.09, HBA 3, HBD 2, PSA 40.29, QED 0.7
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIKey: ZAKSJUQLYNRLBF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 787.81, ALogP 1.6, HBA 16, HBD 3, PSA 235.16, QED 0.1
Compound (SMILES): O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c(I)cc(C(F)(F)F)cc12
InChIKey: QLZYERZXPPETEP-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 537.39, ALogP 4.98, HBA 5, HBD 0, PSA 36.44, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: GRDDQMKSGJAXKB-UZFCQPTCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 2171.37
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: OZPZZTOTVRAVJL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 484.52, ALogP 3.22, HBA 7, HBD 0, PSA 83.47, QED 0.55
Compound (SMILES): O=C1NC(=O)/C(=C/C(c2ccc(-c3ccc4cccc(F)c4c3)[nH]c2=O)C2CCCC2)O1
InChIKey: GMYSSCNBOCLQGF-XKZIYDEJSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.45, ALogP 4.76, HBA 4, HBD 2, PSA 88.26, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(C2C(c3ccc(F)cc3)=NOC23Cc2ccccc2C3=O)cc1
InChIKey: ZILVDQSEUOVSBZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 by chemiluminescent enzyme method
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 435.48, ALogP 3.93, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): O=C(CN1CCCCC1)Nc1cccc2c1C(=O)c1cccc3ccnc-2c13
InChIKey: TWNBXPWCRLPUQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 371.44, ALogP 3.87, HBA 4, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OMYOUCJVJYJITH-CQCNNJTASA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at NPFFR1 (unknown origin) expressed in mouse NIH3T3 cells by receptor selection and amplification technology assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 264.64, ALogP 2.18, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIKey: NIDWYRMRHGIQIV-GQCTYLIASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.56, ALogP 3.26, HBA 7, HBD 3, PSA 120.31, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: BZFDQVMAAFZEFS-SFAXGIHESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Agonist activity at rat NTR1 expressed in CHO cells assessed as effect on [3H] phosphoinositide accumulation using neurotensin (1 to 13 residues) as substrate by radioactive assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2215.45
Compound (SMILES): C#CC(=O)N1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: AKMSYPYWPJSTGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 375.43, ALogP 2.11, HBA 4, HBD 2, PSA 90.98, QED 0.78
Compound (SMILES): Cc1scc2c1N(C(=O)CN1CCN(CCCCCCCCCCNC(=O)c3ccc(-c4c5ccc(=N)c(S(=O)(=O)O)c-5oc5c(S(=O)(=O)O)c(N)ccc45)c(C(=O)O)c3)CC1)c1ccccc1NC2=O
InChIKey: FNUIFJVXOXJVGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1028.2
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: RGXJEOGAMRWBRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 545.72, ALogP 6.48, HBA 6, HBD 3, PSA 92.71, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ISYQHZMNRMKGOH-VJUOEERUSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 584.74, ALogP 2.89, HBA 12, HBD 4, PSA 191.78, QED 0.18
Compound (SMILES): CCC(=O)Nc1nc2ccc(-c3ccc4ncn(CCc5c[nH]c6ccccc56)c(=O)c4c3)cc2[nH]1
InChIKey: LSOJMWRTJMDWFW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 27.12 nM (pChEMBL 7.570000171661377)
Descriptors: MW 476.54, ALogP 5.01, HBA 5, HBD 3, PSA 108.46, QED 0.31
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIKey: BRVCJFXSVHNURA-WEVVVXLNSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.59, ALogP 3.3, HBA 7, HBD 3, PSA 120.31, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1
InChIKey: OSAZCVNAQYUWII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.41, ALogP 4.4, HBA 5, HBD 3, PSA 109, QED 0.39
Compound (SMILES): CCCCCn1cc(-c2ccccc2O)nc1N.Cl
InChIKey: HEWGGWOAZRBKRS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 245.33, ALogP 3.03, HBA 4, HBD 2, PSA 64.07, QED 0.8
Compound (SMILES): Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(c3nnc(C)o3)CC2)n1
InChIKey: YFDNXWTWDPWCOC-GQCTYLIASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX in human serum assessed as reduction in LPA (18:1) level by LC-MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.45, ALogP 3.16, HBA 8, HBD 0, PSA 102.83, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(-c5nnn[nH]5)cc4)cc23)c1F
InChIKey: JPOOFZHEFFRWOT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 496.46, ALogP 2.69, HBA 8, HBD 3, PSA 159.27, QED 0.3
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1O)c1cc(-c2ccc(F)cc2F)on1
InChIKey: BIUNJCSTWLBNFS-HKUYNNGSSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.45, ALogP 3.12, HBA 5, HBD 2, PSA 78.6, QED 0.82
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KJLZCDDMGYGCAX-DTXPUJKBSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 596.73, ALogP 2.68, HBA 5, HBD 5, PSA 163.41, QED 0.15
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: YKTMHQVPZYSMGC-FSXZJOHSSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1169.41
Compound (SMILES): C[C@@H]1CC([C@H](O)CC2CC(=O)N(CC(=O)NC3C4CC5(C)CC(O)(C4)CC3(C)C5)C(=O)C2)C(=O)[C@@H](C)C1
InChIKey: PJOHLOWXJFJMOG-DEFXNRNFSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of Legionella pneumophila Mip assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubated for 4 mins by absorbance method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 516.68, ALogP 2.59, HBA 6, HBD 3, PSA 124.01, QED 0.47
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12
InChIKey: OTTOCUYGSZUQOI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 397.44, ALogP 2.58, HBA 7, HBD 2, PSA 101.6, QED 0.66
Compound (SMILES): O=C(c1ccc(OCCCN2CCCC2)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: GTRNJJUMVMBKFV-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of human N type calcium channel Cav2.2 endogenously expressed in SH-SY5Y cells assessed as calcium influx by FRIPR assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 414.51, ALogP 5.64, HBA 4, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)Nc2cc(N(S(C)(=O)=O)S(C)(=O)=O)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: ZNNFEMCQLJYFTP-GJFSDDNBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 651.81, ALogP 2.9, HBA 9, HBD 4, PSA 184.06, QED 0.2
Compound (SMILES): CC(C)c1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1
InChIKey: FLJHCRIUIPBXBC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 567.72, ALogP 7.76, HBA 7, HBD 2, PSA 110.01, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N/C=C1\Nc2ccccc2NC1=O
InChIKey: YDVUYBQSIVHMFR-FLIBITNWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 275.31, ALogP 2.42, HBA 4, HBD 3, PSA 79.46, QED 0.69
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC(C)(C)Cc4ccccc4)cc32)c(C)c1NC(=O)CCl
InChIKey: JTEHJDRSPQNHIX-BKUYFWCQSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 505.02, ALogP 5.05, HBA 3, HBD 4, PSA 103.09, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)NCc2ccccc2Br)cc1
InChIKey: XGAKNNRHRAVGBU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis His6-tagged InHA expressed in Escherichia coli BL21 using trans-2-dodecenoyl-Coenzyme A as substrate
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 366.24, ALogP 3.84, HBA 3, HBD 2, PSA 67.2, QED 0.49
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cccnc3)ccnc2[nH]1
InChIKey: LBCMJGKNZDHRGC-IBGZPJMESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.46, ALogP 2.46, HBA 4, HBD 2, PSA 90.98, QED 0.63
Compound (SMILES): Cc1ccc(-c2nn(-c3nccc(C(F)(F)F)n3)cc2C=O)cc1
InChIKey: JRKMVHPBARKNMO-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum enoyl-ACP reductase using crotonoyl-CoA as substrate by UV-Vis spectrophotometric method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.29, ALogP 3.47, HBA 5, HBD 0, PSA 60.67, QED 0.69
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1OCC(=O)NCCNC(C)=O
InChIKey: NYWMERRGWYJRKY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 555.41, ALogP 2.34, HBA 8, HBD 3, PSA 148.86, QED 0.32
Compound (SMILES): CN1C(=O)COc2cc(Nc3ncc4ncn(CC5CC5)c4n3)cnc21
InChIKey: ZFSDWMJUJLAVIU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 351.37, ALogP 1.73, HBA 8, HBD 1, PSA 98.06, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)CC[C@H](N)C(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: UCMXMUCLNKTVJQ-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 478.55, ALogP 1.8, HBA 9, HBD 3, PSA 136.51, QED 0.26
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccccc2Cl)[C@@H](O)[C@H]1O
InChIKey: GXCWWPOLTDQUHI-ZCIWVVNKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 641.15, ALogP 2.65, HBA 13, HBD 4, PSA 201.01, QED 0.16
Compound (SMILES): CCNCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: MQKFDLRVYBCIPL-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.37, ALogP 2.42, HBA 5, HBD 2, PSA 70.9, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: CRDLECMICKWOPP-KAKJVXKTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1213.46
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)c1
InChIKey: YZGNCBAFOZBYKS-SHPBXJAASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo luminescent assay
Measurement: IC50 = 208.66 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1000.25
Compound (SMILES): CC(C)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc(CO)c(S(C)(=O)=O)c3)c1)c1ccccc12
InChIKey: ZWVQGRNZPMCKOJ-ZQAZVOLISA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inverse agonist activity at human LXRalpha transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 590.74, ALogP 5.83, HBA 6, HBD 1, PSA 104.22, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCn1c-2cc(OCc2ccccc2F)nc1=O
InChIKey: RZLXOQKSKXMYLF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 352.37, ALogP 3.19, HBA 5, HBD 0, PSA 53.35, QED 0.72
Compound (SMILES): c1ccc([C@@]23CCN(Cc4ccccc4CN2)C3)cc1
InChIKey: VXAXNAJYDIPRRH-SFHVURJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 264.37, ALogP 2.89, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(Br)c2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: OXKIPVSNVYWLJU-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-poly GAT as substrate measured after 1 hr by LANCE ULTRA kinase assay
Measurement: IC50 = 2468 nM (pChEMBL 5.610000133514404)
Descriptors: MW 614.5, ALogP 5.55, HBA 8, HBD 3, PSA 131.28, QED 0.22
Compound (SMILES): O=C(Nc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2)C1CC1
InChIKey: YNQHJQYJLVBLHB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 460.56, ALogP 4.55, HBA 6, HBD 1, PSA 71.78, QED 0.48
Compound (SMILES): CCCC[C@@H](NC(=N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)Nc1cc(S(N)(=O)=O)ccc1C.O=C(O)C(F)(F)F
InChIKey: YMAUKIHPTJPGRQ-GMUIIQOCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.62, ALogP 2.04, HBA 7, HBD 5, PSA 172.7, QED 0.22
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCONC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QOPLYSHEGWJXSB-OHSXHVKISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using Phac-Arg-Val-Arg-Arg-AMC fluorogenic substrate
Measurement: Ki = 0.0131 nM (pChEMBL 10.880000114440918)
Descriptors: MW 765.92, ALogP -1.62, HBA 9, HBD 15, PSA 361.2, QED 0.03
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC3CC3(F)F)C[C@H]12
InChIKey: SLINDUCBZWRWNA-VOXIZFLGSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 366.33, ALogP -0.78, HBA 8, HBD 4, PSA 139.18, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1nn(C[C@H](C)CO)c2ncnc(N)c12
InChIKey: PWTSFMKHKAPNGJ-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by automated Qpatch electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.53, ALogP 4.32, HBA 7, HBD 3, PSA 118.95, QED 0.34
Compound (SMILES): N#Cc1ccc(N2C(=O)C3(CCCCC3)N(c3ccc4c(c3)COC4=O)C2=S)cc1C(F)(F)F
InChIKey: BTMWQXLWTBMBDL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 485.49, ALogP 5.09, HBA 5, HBD 0, PSA 73.64, QED 0.44
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCCCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: DOWWLAIXNKDBSW-VBHAUSMQSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 592.72, ALogP 2.47, HBA 12, HBD 4, PSA 183.94, QED 0.16
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CCC(=O)NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: JQKJWDFQBYGCOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 608.22, ALogP 7.91, HBA 6, HBD 3, PSA 92.71, QED 0.16
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)C1CCCCC1
InChIKey: XNZCSVUUMOCBAQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 393.53, ALogP 5.9, HBA 2, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): O=c1nc(OCCOc2cnccn2)cc2n1CCc1cc(CCc3ccccc3)ccc1-2
InChIKey: OLXMMTZJVHBCCE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.5, ALogP 3.5, HBA 7, HBD 0, PSA 79.13, QED 0.39
Compound (SMILES): O=C(c1ccc(C2CC2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: OYUNLGRKKCKOET-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.43, ALogP 4, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): Cc1nc(Cl)cc(Nc2c[nH]nc2-c2nc(-c3ccc(CN4CCOCC4)cc3)c[nH]2)n1
InChIKey: JCGXVWCLMLBCHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.93, ALogP 3.79, HBA 7, HBD 3, PSA 107.64, QED 0.38
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1ccc(O)cc1
InChIKey: MCLKDRXUGQWORC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.56, ALogP 5.82, HBA 6, HBD 2, PSA 83.14, QED 0.22
Compound (SMILES): O=S(=O)(/C=C/c1cccc(Cl)n1)c1ccc(Cl)cc1
InChIKey: RZHLFJLGTPBODK-CMDGGOBGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.81