lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(-c2cccc(-c3cc(Nc4cccc5ncccc45)c4c(n3)CCNC4=O)c2)cc1
InChIKey: QESFGMSKEZEPEW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 486.53, ALogP 5.69, HBA 5, HBD 3, PSA 104.21, QED 0.29
Compound (SMILES): N#Cc1cccc(-c2csc(N/N=C3\CC(=O)c4ccccc43)n2)c1
InChIKey: NULNAKJYFWFQIT-CJLVFECKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: EC50 = 12520 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.4, ALogP 4.08, HBA 6, HBD 1, PSA 78.14, QED 0.73
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCCCC1
InChIKey: JQWHYVXPIOVDNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 336.46, ALogP 4.9, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): CC(C)Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1CN
InChIKey: CUCNQPWZBCNGLQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.31, ALogP 5.32, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: TUKGOKZYIZESJZ-LFYBBSHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 619.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 360.44, ALogP 2.77, HBA 4, HBD 2, PSA 98.49, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc3ncc4nnn([C@@H](C)c5ccc(F)cc5)c4c3c2)cc1
InChIKey: QEWMVBUQRRSRLJ-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.44, ALogP 5.4, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(N(C)C)cc3)n2)s1
InChIKey: KBUSKUPVTSOYFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.53, ALogP 4.73, HBA 7, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): O=C(CNc1cccc(OCc2ccccc2)c1)N/N=C1\CCCc2cnccc21
InChIKey: NZRBHDHCONKCTH-SLEBQGDGSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 400.48, ALogP 3.93, HBA 5, HBD 2, PSA 75.61, QED 0.59
Compound (SMILES): CC(C)C[C@H]1C[C@@H](CCl)[C@]2(C(=O)Nc3ccccc32)N1C(=O)c1ccccn1
InChIKey: OZZUCMKNQDRXRT-WCJKSRRJSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.91, ALogP 4.04, HBA 3, HBD 1, PSA 62.3, QED 0.79
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCC(F)(F)CC3)n([C@H](C)COC(F)F)c12
InChIKey: JQVYGCACFJQMMI-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 using acetylated histone H4 peptide as substrate by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 520.53, ALogP 6.96, HBA 7, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): Cc1ccc(Cl)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: LDEMUVRKIAJJIT-KKSFZXQISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 509.96, ALogP 5.91, HBA 5, HBD 1, PSA 65.37, QED 0.52
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc4ccccc4c3)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: LDELYTTWCKZMSX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 464.57, ALogP 5.22, HBA 5, HBD 0, PSA 58.56, QED 0.41
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5F)ccc34)cc2C(F)(F)F)CC1
InChIKey: KEJCRUAFJYRTSK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.55, ALogP 5.79, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1cc2ccccc2n1
InChIKey: VMXDOKVLGKHPAC-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 413.44, ALogP 1.82, HBA 6, HBD 2, PSA 119.97, QED 0.45
Compound (SMILES): N/C(=N\O)c1ccc(/C=C/c2cc(O)c(O)cc2Br)cc1
InChIKey: JDEDYOAMPIVKCF-ZZXKWVIFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay
Measurement: IC50 = 123.86 nM (pChEMBL 6.909999847412109)
Descriptors: MW 349.18, ALogP 3.13, HBA 4, HBD 4, PSA 99.07, QED 0.17
Compound (SMILES): NC(=O)c1cnc(Nc2ccccc2)cc1NCc1ccccc1
InChIKey: LEZRKHYUYFBMKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 318.38, ALogP 3.54, HBA 4, HBD 3, PSA 80.04, QED 0.65
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nnn[nH]3)c2)[nH]c1=O
InChIKey: VCDQAPTULMMFKX-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate by coupled spectrophotometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.46, ALogP 2.84, HBA 8, HBD 2, PSA 124, QED 0.39
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(C(=O)C2CC2)C1
InChIKey: PTRXVEZPOQLFDC-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 451.46, ALogP 1.47, HBA 6, HBD 2, PSA 117.16, QED 0.57
Compound (SMILES): N#Cc1c(N=Cc2cccs2)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2
InChIKey: LDZXPPRXMAXLIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 394.89, ALogP 5.02, HBA 5, HBD 1, PSA 70.18, QED 0.63
Compound (SMILES): Cc1ccc(-c2noc(N)c2S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: RSIDZAKDVUGKLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 3661 nM (pChEMBL 5.440000057220459)
Descriptors: MW 332.36, ALogP -0.47, HBA 7, HBD 3, PSA 172.37, QED 0.68
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccccc1
InChIKey: HUGDDUOPPOOBJX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 376.42, ALogP 2.28, HBA 7, HBD 0, PSA 70.53, QED 0.54
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3cccs3)ccc2c1N
InChIKey: XGLOKAMWBLIULN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 336.51, ALogP 4.51, HBA 5, HBD 1, PSA 61.97, QED 0.7
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)Cc1ccccc1
InChIKey: JWZXUYKWSNOISR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 322.77, ALogP 2.36, HBA 4, HBD 1, PSA 71.93, QED 0.8
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1F
InChIKey: ZFNZZKVYLDBWRD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 468.61, ALogP 4.29, HBA 9, HBD 2, PSA 82.1, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCC1
InChIKey: XYELBLVOUGSOOD-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.57, ALogP 5.38, HBA 4, HBD 1, PSA 50.8, QED 0.37
Compound (SMILES): N#Cc1c[nH]c2nc(Nc3ccc4c(C5CCNCC5)c[nH]c4c3)ccc12
InChIKey: VZDYMVUHOHLJQX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 356.43, ALogP 4.13, HBA 4, HBD 4, PSA 92.32, QED 0.44
Compound (SMILES): Fc1cc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)ccc1Oc1ccnc(C2CC2)c1
InChIKey: JPUBJSRVNYOIBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 468.45, ALogP 6.57, HBA 5, HBD 0, PSA 52.31, QED 0.3
Compound (SMILES): COc1cc(C)c(F)cc1-c1cc2c(NC(Cc3cccc(F)c3)P(=O)(O)O)ncnc2s1
InChIKey: GWMPCPVNWSSCSG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 491.46, ALogP 5.11, HBA 6, HBD 3, PSA 104.57, QED 0.31
Compound (SMILES): CCOc1cc(/C=C2\Oc3ccc(F)cc3C2=O)ccc1O
InChIKey: NQHUQXMJCCDBSX-PXNMLYILSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 300.29, ALogP 3.55, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CC(C)(C)Oc1ccc(Cc2[nH]c(-c3nccs3)c3c(=O)c4ccccc4oc23)cc1
InChIKey: HIIDYIANGAMRGF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 430.53, ALogP 6.17, HBA 5, HBD 1, PSA 68.12, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1NC(=O)c1cccc(-c2cccs2)c1
InChIKey: LGHCDSPTPYZHHG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.69, ALogP 5.98, HBA 5, HBD 2, PSA 64.68, QED 0.31
Compound (SMILES): CC(C)(O)c1cncc(-n2nc(C(F)(F)F)c3ccccc32)c1
InChIKey: RLXLVBGXYMNQCE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.3, ALogP 3.67, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2CC[C@@H](O)C2)c1O
InChIKey: HXDDUQAAJMWMPV-YRGRVCCFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 414.91, ALogP 2.96, HBA 5, HBD 4, PSA 115.73, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)NC(c1ccccc1F)N(C1CCN(CCCn3ccnc3-c3ccccc3)CC1)C2=O
InChIKey: JTNPNJLAFLJECX-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 523.66, ALogP 6.12, HBA 5, HBD 1, PSA 53.4, QED 0.32
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: SPZYKVPDNKZFOP-ITAYUUBKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.58, ALogP 4.59, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): Cn1c(=O)ccc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: MOKVWBKNSWFEEO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 isoform long bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 314.37, ALogP 2.34, HBA 4, HBD 1, PSA 68.17, QED 0.81
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CC(=O)O
InChIKey: JZFNBLILBRCOBC-JZVHMONDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 742.83, ALogP 0.35, HBA 8, HBD 8, PSA 247.35, QED 0.08
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2cccnc2n1
InChIKey: ZWIGJQFCBVUBOS-TWGQIWQCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 273.34, ALogP 2.12, HBA 5, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCNC2=NCCS2)c(=O)c2cc(Cl)ccc12
InChIKey: MRUNMUKFVBNTSI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 454.94, ALogP 3.35, HBA 8, HBD 1, PSA 85.58, QED 0.47
Compound (SMILES): CNc1cc(C(C)(C)C(=O)Nc2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIKey: UDSNLPVCPJQNGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 505.93, ALogP 5.67, HBA 5, HBD 3, PSA 96.01, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1
InChIKey: ZUARVBUFFCRJPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 488.59, ALogP 3.76, HBA 6, HBD 2, PSA 97.13, QED 0.45
Compound (SMILES): O=C(CCC#Cc1ccccc1F)NC1=C(C(=O)O)CCCC1
InChIKey: MGVBXQPPYUJBKH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 315.34, ALogP 2.99, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC1CCc2c(sc3nc(-c4ccccc4)[nH]c(=O)c23)C1
InChIKey: BXLKPLDFHGMOBF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.39, ALogP 3.78, HBA 3, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CCCCCn1c(C)c(I)c(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: DQKWVTPUMXRCPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.31, ALogP 2.03, HBA 5, HBD 1, PSA 73.1, QED 0.55
Compound (SMILES): CC(=O)ONC(=O)CCC(Cc1ccc(C(=O)O)cc1)C(=O)O
InChIKey: OCUVCELAYRKOBB-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human glutamate carboxypeptidase 2 (44 to 750 residues) overexpressed in Drosophila Schneider S2 cells using [3H]-NAAG/NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.3, ALogP 1, HBA 5, HBD 3, PSA 130, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](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](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: SVUZBYDIXUMDGY-WVEXBLHFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to human wild type N-terminal His/AVi-tagged biotinylated KRas expressed in Escherichia coli BL21 (DE3) in presence of GTP by SPR assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2561.06
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NS(=O)(=O)c1ccccc1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: VAPXROBGZNRSNW-LHEWISCISA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 696.83, ALogP 6.87, HBA 6, HBD 3, PSA 122.29, QED 0.14
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(-c3cccnc3)nc3ncccc23)c1
InChIKey: KMPQZLQQZDINQM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 344.33, ALogP 3.74, HBA 7, HBD 1, PSA 106.73, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(O)cc3)c3c(N)ncnc32)C1
InChIKey: VRKPYFGIHAMROD-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.41, ALogP 2.13, HBA 7, HBD 2, PSA 110.16, QED 0.69
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC(C)C)C[C@H]12
InChIKey: UEXLKODNUWORSE-YWNJHDJRSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.97, ALogP 2.22, HBA 10, HBD 3, PSA 122.39, QED 0.38
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FFCRKESJGXTNRJ-PXDATVDWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(F)c3)c3cccnc3n2)c1
InChIKey: YHNZFBQWMDVQES-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 346.37, ALogP 4.58, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(NCc2nc(-c3ccncc3)n[nH]2)ccc1Cl
InChIKey: ANLHPWBHGQANDX-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.79, ALogP 3.09, HBA 5, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncc(C#N)n4)CC[C@@H]32)C1
InChIKey: YTRFJYRXWDXOCM-UZNJFETESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 410.56, ALogP 3.74, HBA 6, HBD 1, PSA 91.8, QED 0.82
Compound (SMILES): Cc1cccc(C)c1N1CCC(Oc2ccc(N3N=C(C(F)(F)F)[C@@H](C)[C@@H]3CC(=O)O)cc2)CC1
InChIKey: AOUOMHCUWFCKBA-AVRDEDQJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 489.54, ALogP 5.57, HBA 5, HBD 1, PSA 65.37, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@H]2[C@H](OC)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIKey: VLYKEYYZJKAYOE-MZQSRWGZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.37, ALogP -0.72, HBA 7, HBD 4, PSA 117.48, QED 0.5
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@H](O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: GAGSUJFFXBSIDN-CPCISQLKSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 334.22, ALogP 0.36, HBA 7, HBD 5, PSA 184.22, QED 0.27
Compound (SMILES): c1ccc(-c2cc(Cn3ccnc3)sn2)cc1
InChIKey: XQIPNWMEWRTLNI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 241.32, ALogP 3.05, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2cnn(CC(N)=O)c12
InChIKey: MTKVCPWRXOEIFC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 410.84, ALogP 3.82, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): CN(C(=O)CCCc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OHUYANWPIDTHBL-GLRSWSGFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 518.65, ALogP 3.3, HBA 6, HBD 3, PSA 93.47, QED 0.52
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(C3=CCN(C(=O)CS(C)(=O)=O)CC3)nc2)[C@@H](N(C)C)C1
InChIKey: VXZCALSDOUMJDY-BVAGGSTKSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 514.67, ALogP 2.72, HBA 6, HBD 0, PSA 73.82, QED 0.57
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N2CC[C@]34c5c6ccc(O)c5O[C@H]3[C@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@@]4(O)[C@H]2C6)cc1
InChIKey: OSSJIAORFUZFJI-PMGNNYPESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 605.71, ALogP 3.13, HBA 8, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: POGIFBQZECNFBE-PBAUYPLHSA-O
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 2468.24
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccccc5Cl)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: MJSOEWYWKXULFD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 723.21, ALogP 6.8, HBA 10, HBD 1, PSA 111.05, QED 0.14
Compound (SMILES): Cn1cc(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: FIHWNIZDBGZZFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 348.45, ALogP 3.69, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): CCOc1cc(NC(=O)CCCCCC(=O)Nc2cc(-c3ccc(C)s3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2
InChIKey: MNDZVSFGMQMUNI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 1788 nM (pChEMBL 5.75)
Descriptors: MW 564.66, ALogP 6.24, HBA 8, HBD 3, PSA 145.82, QED 0.1
Compound (SMILES): c1ccc(CCCCCN2CCCC(c3ccccc3)C2)cc1
InChIKey: KMDNWJXMPPFIOC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 307.48, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)CC4CO)cn3)n2)s1
InChIKey: ISADQXNPUCSLEP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 576.63, ALogP 4.15, HBA 11, HBD 2, PSA 120.26, QED 0.35
Compound (SMILES): CC1(C)OB(c2ccccc2NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cn2)OC1(C)C
InChIKey: HEAVEHABMJDPMJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.28
Compound (SMILES): FC(F)(F)c1ccc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: RZXGRQBHLZOKNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 518.36, ALogP 6.96, HBA 4, HBD 3, PSA 61.87, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#CCN4CCOCC4)c3)nc2n(CCC)c1=O
InChIKey: GSNBUOAQLMNVBT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.52, ALogP 0.91, HBA 9, HBD 1, PSA 102.97, QED 0.55
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccc(F)cc2F)ccc2cccnc12
InChIKey: SHNFUCKZPNTQET-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 363.37, ALogP 4.82, HBA 4, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): OC(COCc1ccccc1)C[Se][Se]CC(O)COCc1ccccc1
InChIKey: RYTFMNMRUPCSSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 488.34
Compound (SMILES): CN(C/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: LAPYVBGQLNOBMU-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 3.67, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: MHGBLDSGEWNJBO-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 479.58, ALogP 4.04, HBA 6, HBD 2, PSA 108.3, QED 0.24
Compound (SMILES): COc1cc2nc(N(C)CCCO)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: PYGWCVPYKMILCJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 389.5, ALogP 1.97, HBA 8, HBD 2, PSA 82.98, QED 0.71
Compound (SMILES): CN(c1ccc(S(C)(=O)=O)cc1F)c1ncnc2c(C3CCN(C(=O)OC(C)(C)C)CC3)coc12
InChIKey: SXNJVSAFCPGIKH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.58, ALogP 4.65, HBA 8, HBD 0, PSA 105.84, QED 0.51
Compound (SMILES): O[C@@H]1CN[C@H](c2nc(Cc3ccc(F)cc3Cl)no2)C1
InChIKey: WBGOUPRWTBTSAH-ONGXEEELSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 297.72, ALogP 1.85, HBA 5, HBD 2, PSA 71.18, QED 0.9
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2csc(-c3ccncc3)n2)c1
InChIKey: JYIQDDWOZUMLLE-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 400.51, ALogP 4.75, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cc(Cl)c(Cl)c12
InChIKey: QZGGHXGKNNVCFF-SNVBAGLBSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 492.75, ALogP 3.96, HBA 8, HBD 2, PSA 115.1, QED 0.44
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UKGWDYVLLIGGSX-KYIMJNNYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 547.82, ALogP 7.73, HBA 4, HBD 1, PSA 69.39, QED 0.39
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3F)c2C(=O)O)CO1
InChIKey: CJFDIBYWODFADU-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.48, ALogP 3.56, HBA 5, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): CCCn1c(C(=O)Nc2ccccc2)cc2sccc21
InChIKey: LVRRTZDOQVIJRZ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 284.38, ALogP 4.37, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): Cc1cncc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)c1
InChIKey: WNVQODMEPIULDK-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 343.43, ALogP 3.56, HBA 6, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): Cc1cc(C)c2nc(C(C)C)n(Cc3ccc(/C=C/CN4CCN(C(C)C)CC4)cc3)c2n1
InChIKey: BTTZAHCPQFPFOL-BQYQJAHWSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4KLH9
Assay: Antagonist activity at rat GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 17240 nM (pChEMBL 4.760000228881836)
Descriptors: MW 445.66, ALogP 5.26, HBA 5, HBD 0, PSA 37.19, QED 0.5
Compound (SMILES): CCCCCCn1nnc2ccccc21
InChIKey: VIPOGZMHJSYGIH-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propionate addition measured after 4 mins by spectrophotometric method
Measurement: IC50 = 60590 nM (pChEMBL 4.21999979019165)
Descriptors: MW 203.29, ALogP 3.01, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCNC(=O)c1ccc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)c(C(F)(F)F)c1
InChIKey: GYHGBQSTJIKTMJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 524.55, ALogP 4.46, HBA 8, HBD 1, PSA 101.72, QED 0.4
Compound (SMILES): CCOc1ccc(CCC(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc1
InChIKey: FVWVHHSDUHNIOQ-QJLVSEQISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.47, ALogP 0.53, HBA 10, HBD 7, PSA 177.14, QED 0.27
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc(N)nc2c(Cc3ccccc3)c[nH]c12
InChIKey: PKCHURCPSDMMLR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition measured after 10 mins by ELISA method
Measurement: IC50 = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 385.47, ALogP 4.22, HBA 5, HBD 2, PSA 80.06, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PZVZJDCUPVOTTP-JGNIMXBXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1650.93
Compound (SMILES): O=CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: XLZANAXESDHDPY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 518.57, ALogP 4.39, HBA 9, HBD 2, PSA 99.17, QED 0.44
Compound (SMILES): CCc1cc(-c2ccc(-n3c(C)cc(/C=C4\SC(=O)NC4=O)c3C)cc2)ccc1/C=C1\SC(=O)NC1=O
InChIKey: HEKFDTOXZDJPRH-GACBQCINSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 529.64, ALogP 5.97, HBA 7, HBD 2, PSA 97.27, QED 0.4
Compound (SMILES): CC(=O)c1ccccc1-n1c(-c2ccccc2)nc2cc(Cl)ccc2c1=O
InChIKey: SRKOWDMHWXRYFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M mutant (668 to 1210 residues) expressed in baculovirus expression system preincubated for 5 mins with substrate followed by ATP addition measued after 30 mins by HTRF method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 374.83, ALogP 4.91, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3nc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F
InChIKey: MJJCXOOWFADSEU-HTIZSKPGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 562.47, ALogP 3.99, HBA 6, HBD 4, PSA 116.24, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(Cl)ccc32)cc1
InChIKey: QVYDDFGTHKLMGX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.88, ALogP 3.95, HBA 5, HBD 1, PSA 85.6, QED 0.64