lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1
InChIKey: HSLWYKOYZUIXSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 449.56, ALogP 3.15, HBA 4, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): CC(C)[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FIGSRWGVFPFSKA-XZOQPEGZSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human C-terminal His tagged AMCase expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N'-diacetylchitobioside hydrate as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 413.99, ALogP 4.67, HBA 4, HBD 0, PSA 28.6, QED 0.71
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(NC(=N)N)cc2)NC1=O
InChIKey: JWRMFNBMGCPGRS-CKWFMCAISA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta-1 in human erythrocytes using Z-LLE-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 659.88, ALogP 4.23, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3F)cccc2cc1OC
InChIKey: PNZTVZZDUIOMNT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 555.63, ALogP 7.81, HBA 6, HBD 2, PSA 89.55, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: UBFAJFSUYSRACR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 573.48, ALogP 3.54, HBA 6, HBD 2, PSA 144.07, QED 0.36
Compound (SMILES): Cc1cccc(CC2(C(=O)N[C@@H]3CCN(C)C3)CC2)c1
InChIKey: YANVXLKZDCQEBM-OAHLLOKOSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 272.39, ALogP 2.14, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: JBGQCEANEMDCFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 451.96, ALogP 2.48, HBA 5, HBD 3, PSA 110.52, QED 0.47
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: KYWJKSPALVBQAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in doxycycline induced Flp-In-T-REx-293 cells transfected with GalphaI preincubated for 15 mins in presence of IBMX followed by forskolin stimulation for 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 259.3, ALogP 2.26, HBA 3, HBD 2, PSA 62.32, QED 0.87
Compound (SMILES): FC[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: LMPMIUFHDQUNNG-GPMSIDNRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated for 7 to 10 mins by automated patch clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 426.92, ALogP 5.11, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3ncc(Cl)c3C2)c2nc(C)c(C)nc21
InChIKey: RCZSZJJTBZOSDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 465.95, ALogP 3.45, HBA 8, HBD 2, PSA 115.09, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)CNC2=O
InChIKey: WLYIDVRUQGGLFL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 162.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 516.56, ALogP 2.1, HBA 9, HBD 3, PSA 133.84, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCNC[C@H]2Cc2cccc(-n3nccn3)c2)c1
InChIKey: SSBGDZDWZASOAJ-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.5, ALogP 1.81, HBA 8, HBD 1, PSA 93.76, QED 0.52
Compound (SMILES): COc1c(F)cc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCCCN(C)C2=O
InChIKey: VBWNTPWHUSPOGJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of NanoBRET LRRK2 (unknown origin) G2019S mutant expressed in HEK293 cells by NanoBRET TE Intracellular Kinase Assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 413.38, ALogP 3.66, HBA 6, HBD 2, PSA 79.38, QED 0.7
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)C4CC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: ZWBSNPBZZCTGRR-FBPOBTEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.7, ALogP 5.44, HBA 5, HBD 1, PSA 60.03, QED 0.51
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: ZXXFGNYOXQAAKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 626.16, ALogP 5.81, HBA 10, HBD 2, PSA 120.42, QED 0.19
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)c2cc1NC(=O)CCC(C)C
InChIKey: IHLMEEINVSWSRJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 5548 nM (pChEMBL 5.260000228881836)
Descriptors: MW 550.66, ALogP 6.97, HBA 7, HBD 2, PSA 102.44, QED 0.2
Compound (SMILES): CN1CCC(n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)CC1
InChIKey: RMCUBSCEQXEGSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.55, ALogP 2.46, HBA 8, HBD 1, PSA 96.25, QED 0.69
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCNCC1
InChIKey: VZQDFIKUYBSQRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.63, ALogP 4.59, HBA 8, HBD 3, PSA 88.4, QED 0.49
Compound (SMILES): Cc1ccccc1-c1c[nH]c2ccnc(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)c2c1=O
InChIKey: DPQDTNJCCOFBNQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 576.63, ALogP 7.27, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C)cc3F)cccc2cc1OC
InChIKey: BGEXLIKASJWVDD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 3479 nM (pChEMBL 5.460000038146973)
Descriptors: MW 608.45, ALogP 8.65, HBA 6, HBD 2, PSA 102.69, QED 0.18
Compound (SMILES): CN1CCC[C@@H](NC(=O)Cn2nc(C(C)(C)O)n3c(cc4sc(Cl)cc43)c2=O)C1
InChIKey: AXAOJXUYQVCGBD-LLVKDONJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to recombinant NLRP3 NACHT domain (unknown origin) expressed in Sf9 insect cells incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.95, ALogP 1.8, HBA 8, HBD 2, PSA 91.87, QED 0.65
Compound (SMILES): O=C(O)CCOc1nc(Cl)cc(N2CCCc3ccccc32)n1
InChIKey: LJSYJHMUMOFQFD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 333.78, ALogP 3.07, HBA 5, HBD 1, PSA 75.55, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(NC)c1
InChIKey: SVTYEIYBHHWMJJ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel KCNC1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48547
Assay: Inhibition of KV3.1 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.49, ALogP 4.21, HBA 4, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: WEABYIRGFHCTJN-STQMWFEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.4, ALogP 1.37, HBA 7, HBD 2, PSA 142.2, QED 0.46
Compound (SMILES): COc1cc([S+]([O-])C(F)F)c(OC)cc1CCN.Cl
InChIKey: RWURGGHAYKQBKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 279.31, ALogP 1.54, HBA 4, HBD 1, PSA 67.54, QED 0.8
Compound (SMILES): CCCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: ZXEQCKBGJMQEGA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1565 nM (pChEMBL 5.800000190734863)
Descriptors: MW 536.63, ALogP 6.72, HBA 7, HBD 2, PSA 102.44, QED 0.21
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nc(C(F)(F)F)cc3C2)c2nc(C)c(C)nc21
InChIKey: NQIJULZDBKKMDV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 499.5, ALogP 3.81, HBA 8, HBD 2, PSA 115.09, QED 0.43
Compound (SMILES): O=C(N[C@@H](CC1CCC1)B(O)O)c1cn(C2CCCCC2)nn1
InChIKey: UVLKARGEFJPHRI-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 13056 nM (pChEMBL 4.880000114440918)
Descriptors: MW 320.2
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2C[C@@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: APDUDHYPFAMPGN-ZJUUUORDSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHQ9
Assay: Inhibition of Mycobacterium tuberculosis HGPRT by spectrophotometry
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.34, ALogP -1.39, HBA 9, HBD 6, PSA 234.19, QED 0.17
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1cccnc1
InChIKey: MOQOMPILSRDJQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 442.48, ALogP 1.49, HBA 9, HBD 3, PSA 171.95, QED 0.38
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QHXULIILOQCKTQ-NDWCYBODSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1162.41
Compound (SMILES): O=c1cc(O)cc(CCc2ccc(-c3ccccc3)cc2)[nH]1
InChIKey: ZYJLLNHLZOBSAJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in doxycycline induced Flp-In-T-REx-293 cells transfected with GalphaI preincubated for 15 mins in presence of IBMX followed by forskolin stimulation for 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 291.35, ALogP 3.53, HBA 2, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: TZVABTORJKXCKT-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)c1
InChIKey: QUGYBMVADCFZAL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 391.48, ALogP 3.61, HBA 5, HBD 2, PSA 83.14, QED 0.63
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc4c(c3)COC4=O)cc2)nc(N2CCOCC2)n1
InChIKey: DUVPEHGLMDEEMV-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 531.57, ALogP 2.91, HBA 10, HBD 2, PSA 131.04, QED 0.47
Compound (SMILES): COCCCOc1cc2c(nc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
InChIKey: UZKFYFNINMJEGT-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre-incubated for 30 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.45, ALogP 2.79, HBA 7, HBD 1, PSA 99.88, QED 0.68
Compound (SMILES): O=C1NCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: SYSIOUCDPFMVIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 40330 nM (pChEMBL 4.389999866485596)
Descriptors: MW 321.77, ALogP 1.92, HBA 6, HBD 4, PSA 107.62, QED 0.59
Compound (SMILES): CNC(=O)c1cccc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)c1
InChIKey: KWTIGUCBWQWAAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 460.93, ALogP 3.68, HBA 8, HBD 2, PSA 116.54, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: CCERCNNVCGSWLY-YBVCECKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 576.74, ALogP 6.34, HBA 5, HBD 1, PSA 60.03, QED 0.36
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C(F)(F)F)ccc1CN3
InChIKey: QYNVMKNYPFKRBL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 161.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 531.63, ALogP 5.25, HBA 8, HBD 2, PSA 79.61, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: BUKOXPGUCJWGKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1754 nM (pChEMBL 5.760000228881836)
Descriptors: MW 491.55, ALogP 1.58, HBA 7, HBD 2, PSA 156.96, QED 0.43
Compound (SMILES): C[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: ZGMKDXQXTMYRAS-JPVKTXQWSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.5, ALogP 4.91, HBA 4, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=C(CO)N1CC[C@@]2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
InChIKey: WXJAKMBSZUGJQA-OAQYLSRUSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA activated human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
Compound (SMILES): CNCc1cccc(NCc2ccc(-c3ccc(C(=O)O)c(O)c3)o2)c1
InChIKey: OBNSUPWSKXFRJB-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate in presence of 10 uM of Zinc by Michaelis-menten equation based analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 352.39, ALogP 3.68, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): CCc1oc2c(Cl)ccc(Cl)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: IRLOWOFOTVYBRR-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V30M mutant (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 586.98, ALogP 6.45, HBA 3, HBD 1, PSA 50.44, QED 0.28
Compound (SMILES): Cc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1C1CCCCC1
InChIKey: NESJQAVIXSEFAI-ZDUSSCGKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 47340 nM (pChEMBL 4.329999923706055)
Descriptors: MW 322.22
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: SRHRLXJWAANTMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 339.37, ALogP 0.52, HBA 5, HBD 3, PSA 127.59, QED 0.69
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccc(C)c(C)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: NJVVRZIAIPWNGX-RHDCXTLYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 604.79, ALogP 6.96, HBA 5, HBD 1, PSA 60.03, QED 0.32
Compound (SMILES): Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC(N)CC1
InChIKey: CMIRYEYYRRGPKG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.45, ALogP 2.59, HBA 9, HBD 3, PSA 145.17, QED 0.51
Compound (SMILES): CC1CCc2ccccc2N1c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: VSHRUVTVHBXYMH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta assessed as dissociation constant by ITC method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.8, ALogP 3.46, HBA 5, HBD 1, PSA 75.55, QED 0.83
Compound (SMILES): Cc1cc(C)cc(N(C)c2cc(Cl)nc(OCCC(=O)O)n2)c1
InChIKey: GYQCNKSOZBDVDY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.79, ALogP 3.37, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(c2ccc(F)cc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: VZYLJPXOWJKLPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 419.43, ALogP 1.8, HBA 5, HBD 3, PSA 127.59, QED 0.64
Compound (SMILES): CN1CCN(C(C(=O)NCCc2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: AGGLVRRXRHFAJT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Negative allosteric modulation of EAAT3 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 372.9, ALogP 2.38, HBA 4, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: KDAMPCISNLTWPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 558.47, ALogP 3.53, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: GZGBNOYVLYYYCZ-NRFANRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 410.49, ALogP 4.3, HBA 4, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NC(CO)CO)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: PIJSEUOSRTYUJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 509.01, ALogP 2.99, HBA 9, HBD 4, PSA 139.18, QED 0.24
Compound (SMILES): Cn1cc(-c2cnc3ccn(C(C)(c4ccccn4)c4ccccn4)c3c2)cc(NC2CCNCC2)c1=O
InChIKey: BMPWOCQJTUYDKD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 505.63, ALogP 4.17, HBA 8, HBD 2, PSA 89.66, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)(F)F)c3)n2)CC1
InChIKey: ZORUMGHLMKWRPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.42, ALogP 2.76, HBA 7, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC(C)=O)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: FHXPYIBOQQULGO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 437.6 nM (pChEMBL 6.360000133514404)
Descriptors: MW 570.68, ALogP 4.33, HBA 8, HBD 2, PSA 127.98, QED 0.29
Compound (SMILES): O=C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: XXCXONRLKKHITM-YADHBBJMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.56, ALogP 2.27, HBA 5, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)nc1-c1ccccc1
InChIKey: RUVYPTGXKNMWNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 945.7 nM (pChEMBL 6.019999980926514)
Descriptors: MW 520.39, ALogP 2.86, HBA 8, HBD 3, PSA 159.06, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: KSAICMSSAPGTMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 503.6, ALogP 2.53, HBA 6, HBD 3, PSA 146.87, QED 0.39
Compound (SMILES): CCCCCn1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c2ccccc21
InChIKey: RZGZFONKKPMOLH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXgamma using LPC18:1 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.41, ALogP 5.02, HBA 5, HBD 2, PSA 75.6, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnn(C2CCCCC2)n1)B(O)O
InChIKey: BRZKOFBELIJTBV-ZDUSSCGKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 6313 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.19
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CSP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: GEEIKNZPSOMCEF-HNZKXKKDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of 2'-Fluo-AHC-c-di-GMP from wildtype human STING expressed in Escherichia coli BL21 (DE3) incubated for 5 mins by fluorescence polarization assay
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 674.49, ALogP -0.6, HBA 19, HBD 6, PSA 300.19, QED 0.14
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: MFUCEAAUMRNNAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 541.3 nM (pChEMBL 6.269999980926514)
Descriptors: MW 388.4, ALogP 1.05, HBA 6, HBD 2, PSA 142.69, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2ccccc2)c(Cl)cc1Cl
InChIKey: WTYIFSNJHUSAJN-QGMBQPNBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 373.22, ALogP 2.83, HBA 5, HBD 1, PSA 98.82, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LYYCGWDNOIGZCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 538.05, ALogP 2.92, HBA 6, HBD 3, PSA 146.87, QED 0.34
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C3CC3)cnc21
InChIKey: DUSDTTAHLDPXMY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 443.51, ALogP 3.06, HBA 8, HBD 2, PSA 115.09, QED 0.5
Compound (SMILES): COc1cc(SCCC(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: GCOUXUZPHCLXJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 309.35, ALogP 3.25, HBA 4, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): Cc1cccc(F)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIKey: IUTHEOCJFAFDRT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.54, ALogP 6.76, HBA 2, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cc4cc(-c5csc(C(=O)NCC(F)(F)F)c5)cnc4[nH]3)cc2)CC1
InChIKey: PPDSOZHOCMKIED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of NanoLuc fused ULK1 (unknown origin) transfected in NCI-H2030 cells incubated for 2 hrs by tracer K10 based NanoBRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 543.62, ALogP 4.88, HBA 6, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccc([N+](=O)[O-])c3)cc12
InChIKey: XFPINXVUMYRJFL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 367.41, ALogP 3.4, HBA 6, HBD 1, PSA 97.18, QED 0.55
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccccc3)cc12
InChIKey: RXRVQUSZLXTZOB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 322.41, ALogP 3.49, HBA 4, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): CC(C)Cc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: WWARMJYUYZKGTE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in doxycycline induced Flp-In-T-REx-293 cells transfected with GalphaI preincubated for 15 mins in presence of IBMX followed by forskolin stimulation for 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 271.36, ALogP 3.06, HBA 2, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: IPGYSZCABXGCLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 509.49, ALogP 3.12, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: UWUFZBBTPNPUEY-NDWCYBODSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1204.45
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nccc5[nH]cc(-c6cccc(C)c6)c(=O)c45)cc3F)c2cc1OC
InChIKey: MGGANBWHQUWTFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 548.57, ALogP 7.14, HBA 7, HBD 2, PSA 98.36, QED 0.22
Compound (SMILES): O=C(NCC(F)(F)F)c1cccc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)n1
InChIKey: FCZNMMNTWMSUIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of NanoLuc fused ULK1 (unknown origin) transfected in NCI-H2030 cells incubated for 2 hrs by tracer K10 based NanoBRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.36, ALogP 4.72, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CCn1cc(-c2cccc(C)c2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OC)c(OC)cc45)c(F)c3)nccc21
InChIKey: IELXVRGBXDSTMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 576.63, ALogP 7.63, HBA 8, HBD 1, PSA 87.5, QED 0.2
Compound (SMILES): COCCn1cc(-c2ccc(C)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)nccc21
InChIKey: QCLJQTOGBRCCMK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 634.71, ALogP 7.39, HBA 9, HBD 2, PSA 107.73, QED 0.15
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc4cnccc4cc23)n1
InChIKey: PUALMDIOHBZAKU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 261.29, ALogP 2.76, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: GMTGHABHNFHVDN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 959.4 nM (pChEMBL 6.019999980926514)
Descriptors: MW 522.6, ALogP 6.33, HBA 7, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): CS(=O)(=O)CCCCS(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: OMCCUSVDZBXCOX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 394.48, ALogP 1.69, HBA 8, HBD 1, PSA 129.88, QED 0.67
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(C(=O)O)cc2)NC1=O
InChIKey: PWMRLJZAYIUSAF-CKWFMCAISA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta-1 in human erythrocytes using Z-LLE-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 646.83, ALogP 4.62, HBA 5, HBD 5, PSA 153.7, QED 0.17
Compound (SMILES): O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(/C=N/N3CCS(=O)(=O)CC3)nc2)c(F)c1
InChIKey: YBYXPERTEITLBD-TVSCDJBNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using nootkatone as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.48, ALogP 1.27, HBA 8, HBD 1, PSA 112.4, QED 0.69
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(F)cnc4OC)c3F)ccc12
InChIKey: IRLYMMZQCUWWRO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Activation of PERK in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by tunicamycin addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.45, ALogP 2.98, HBA 7, HBD 2, PSA 114.69, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccc(Cl)c(Cl)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: SDTDMJAFVFSTRT-CTOKTTQTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 645.63, ALogP 7.65, HBA 5, HBD 1, PSA 60.03, QED 0.29
Compound (SMILES): O=C(O)CCOc1nc(Cl)cc(N2CCCc3ccc(Cl)cc32)n1
InChIKey: XYLDRLPXHZJVCX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 368.22, ALogP 3.72, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: PGGBWIJMXQPVBL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 353.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 520.54, ALogP 6.02, HBA 6, HBD 2, PSA 102.44, QED 0.27
Compound (SMILES): Cc1onc(-c2c(Br)cccc2Br)c1C(=O)O/N=C(\N)c1ccccn1
InChIKey: POPQRBIVDLIGRH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells assessed as kinetic dissociation constant by NanoBRET assay
Measurement: Kd = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.12, ALogP 4.05, HBA 6, HBD 1, PSA 103.6, QED 0.26
Compound (SMILES): C[C@@H]1CN(C)CC[C@@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.Cl.Cl
InChIKey: GZOOROPGDJTVTB-HOOCCGKBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using MFC as substrate incubated for 30 mins in presence of NADPH by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.45, ALogP 4.94, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN2CCOCC2)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: AEFSLXKVONEDJJ-HXUWFJFHSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 V550L mutant (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 712.59, ALogP 3.63, HBA 12, HBD 2, PSA 175.14, QED 0.26
Compound (SMILES): O=C(CCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: IIDAWWQDGZPYHJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at C-terminal RLucII-fused human ER-alpha expressed in HEK293T cells co-expressing CoA-YFP-fused LXXLL coactivator motif from NCOA2 in presence of E2 by BRET assay
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 572.73, ALogP 6.59, HBA 7, HBD 3, PSA 99.1, QED 0.08
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: MNVPCONHWCXDES-JOCHJYFZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C(=O)Nc3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: HFSSXKOWYYRDCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by P81 filter-binding method
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 501.51, ALogP 4.57, HBA 6, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)n4c(=O)c(-c5ccccc5)c(C)n4C)cc3F)cccc2cc1OC
InChIKey: ALVQQLFALDFAEZ-BJMVGYQFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 580.62, ALogP 6.85, HBA 7, HBD 2, PSA 103.59, QED 0.21
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCOC)c2n1
InChIKey: SPIQQRISTXTNBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.92, ALogP 4.17, HBA 7, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): N#CC1(NC(=O)[C@H](CC2CCCCC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: LKRDPVWRAPYBTP-ROUUACIJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.44, ALogP 4.53, HBA 3, HBD 2, PSA 64.92, QED 0.65