lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCCC1(CCC(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NN1
InChIKey: YBDTZZALXFHDFU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal 31 residues truncated FTO (unknown origin) demethylase activity using m6A containing ssRNA as substrate incubated for 1 hr by LC-MS analysis
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 497.51, ALogP 3.6, HBA 8, HBD 5, PSA 148.97, QED 0.2
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc3ccccc23)CC1
InChIKey: GIDFXDADENKVMM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.51, ALogP 3.5, HBA 5, HBD 0, PSA 52.57, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cncc(-c3ccccc3F)c2)ccn1
InChIKey: DHUNWVQYYPMPPG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 378.41, ALogP 4.13, HBA 4, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): C#Cc1cc(C(F)(F)F)nc(Nc2ccccc2-c2nnn[nH]2)n1
InChIKey: QOGAFGFOVSLLDS-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.26, ALogP 2.4, HBA 6, HBD 2, PSA 92.27, QED 0.72
Compound (SMILES): COC(=O)c1cccc(CS(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIKey: DTCQWHNDDPQHLR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.56, ALogP 5, HBA 6, HBD 1, PSA 85.36, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GFWURPIOGZMEAS-RMUUSQKXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at B2 bradykinin receptor (unknown origin)
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1312.53
Compound (SMILES): Cc1ccc(/C=C2\CN(C)CC3C2=NN(c2ccccc2)C3c2ccc(C)s2)s1
InChIKey: VMWKGXPIGCPDSD-QGOAFFKASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate incubated for 1 min by absorbance based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.62, ALogP 5.99, HBA 5, HBD 0, PSA 18.84, QED 0.52
Compound (SMILES): O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1ccccn1)Cc1ccccn1
InChIKey: DXFIRCHAKLZTEP-QFIPXVFZSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of recombinant human IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate measured after 45 mins by fluorescence assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 474.59, ALogP 4.33, HBA 7, HBD 2, PSA 99.93, QED 0.31
Compound (SMILES): COCC#CC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: GJHSWKJEEJYEDP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 351.4, ALogP 2.41, HBA 4, HBD 2, PSA 70, QED 0.83
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1OC
InChIKey: WEGCSLRPQNBQKH-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 543.58, ALogP 3.32, HBA 8, HBD 4, PSA 154.65, QED 0.32
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@H](CO)c4ccccc4)c3)cc12)c1ccccc1
InChIKey: MDZCVSJGYQSCCO-HSZRJFAPSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 1726 nM (pChEMBL 5.760000228881836)
Descriptors: MW 463.54, ALogP 5.07, HBA 5, HBD 4, PSA 102.93, QED 0.26
Compound (SMILES): Cc1cc(NC2CCN(C)CC2)ccc1C(=O)Nc1cc(-c2ccc3ncn(Cc4ccccc4)c3c2)[nH]n1
InChIKey: OHODNUYDVDSMDV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 9.06 nM (pChEMBL 8.039999961853027)
Descriptors: MW 519.65, ALogP 5.54, HBA 6, HBD 3, PSA 90.87, QED 0.26
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc(Cl)c(Cl)cc1Cl
InChIKey: WQDMIHXZLGRFFI-RVBZMBCESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.64, ALogP 2.98, HBA 3, HBD 1, PSA 70.12, QED 0.84
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)c(Br)c3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: GBPGWKWOERUIBG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 549.47, ALogP 6.66, HBA 7, HBD 1, PSA 68.74, QED 0.26
Compound (SMILES): CC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2[N+](=O)[O-])C2C(=O)CCCC2N1
InChIKey: TYYASYBDGIPMJT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in african green monkey Vero cells by plaque reduction assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.49, ALogP 4.08, HBA 6, HBD 1, PSA 98.54, QED 0.42
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: KRZQRSMAZCEBJR-WOYTXXSLSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus SrtA deltaN59 using Dabcyl-QALPTTGEE-Edans as substrate preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 570.65, ALogP -2.35, HBA 8, HBD 9, PSA 270.13, QED 0.05
Compound (SMILES): CC(C)N1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O
InChIKey: BIVDXKUVGNOBJF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.47, ALogP 2.99, HBA 4, HBD 1, PSA 74.87, QED 0.7
Compound (SMILES): CCC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: WZIHBASMDQYLJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 294.34, ALogP 0.82, HBA 6, HBD 1, PSA 107.94, QED 0.84
Compound (SMILES): CN1CCC2(CC1)c1ccccc1N(Cc1ccc(C(=O)NO)cc1)C2c1ccc(F)cc1
InChIKey: QILRMOLYOFBOTF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 445.54, ALogP 4.67, HBA 4, HBD 2, PSA 55.81, QED 0.45
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)CCN(C)C)c1
InChIKey: ICMFKDZAMRZHNZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 604.8, ALogP 4.92, HBA 10, HBD 1, PSA 107.97, QED 0.13
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC[C@@H]1CC[C@@H](CNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: QIUNPJREZURMGC-UVPKRVSESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 461.61, ALogP 4.14, HBA 5, HBD 3, PSA 96.27, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3CC3CCCCC3)cc2)cc1
InChIKey: NPAISHPUJHJZGF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.71, ALogP 6.57, HBA 5, HBD 1, PSA 81.06, QED 0.28
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1ccc(CCc2ccccc2)cc1
InChIKey: ZAXPEDVFWPMARM-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 399.54, ALogP 5.16, HBA 2, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCOCCC(=O)O)OC(=O)CCCCCCCCCCC
InChIKey: CXYCONLVFURIDS-RQOYOAKWSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 850.17, ALogP 5.46, HBA 13, HBD 5, PSA 222.04, QED 0.04
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cc(C)ccc3F)n2)cc(N2CCCC2=O)c1
InChIKey: KONCLRCHDGRGDV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.52, ALogP 3.57, HBA 7, HBD 2, PSA 106.26, QED 0.54
Compound (SMILES): COc1cc2c(cc1N1CCOCC1)CC(Cc1cccc(C(F)(F)F)c1)C2=O
InChIKey: FYPURVLMVKTZAS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat LBD (unknown origin) expressed in Sf21 cells assessed as fluorescence signal by TR-FRET assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 405.42, ALogP 4.15, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CC(C)[C@H](N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)[C@H](O)[C@H](Cc1c[nH]c2ccccc12)N[C@@H](C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: KLZOOWWJNLKKNM-JWEKRMLRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease assessed as inhibition constant
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 901.12, ALogP 5.62, HBA 10, HBD 8, PSA 206.9, QED 0.04
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5C(O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3ccc4c(=O)nc(N)[nH]c43)c2n1
InChIKey: XYNCCYMICCSODD-PWFDKFLXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING assessed as dissociation constant
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 688.44, ALogP -2.15, HBA 20, HBD 8, PSA 342.78, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c23)C1
InChIKey: PTENAEAVXCVKTK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met using poly tyrosine as substrate preincubated for 5 mins followed by substrate addition in presence of ATP and measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 621.67, ALogP 6.41, HBA 8, HBD 2, PSA 122.75, QED 0.24
Compound (SMILES): CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KQNKBFXKJJELIH-DYXRGMLLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) in presence of ATP by ELISA
Measurement: IC50 = 30750 nM (pChEMBL 4.510000228881836)
Descriptors: MW 576.72, ALogP 3.63, HBA 10, HBD 4, PSA 169.05, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSCC[C@@H](C(N)=O)NC1=O
InChIKey: SWFTTXAGMGSQBR-OQBJCEDTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 940.17, ALogP -3.79, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)CC1
InChIKey: JPXCADZBSIBFMV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 509.44, ALogP 5.36, HBA 7, HBD 1, PSA 66.29, QED 0.39
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)CCc3cccc(Cl)c3)cc2C2(CCCCC2)C1(C)C
InChIKey: SDXOTRLCWRFJCY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Inhibition of human TSH receptor expressed in CHO cells assessed as reduction in intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 439, ALogP 6.26, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): Cc1ccccc1Cn1c(=O)sn(-c2cccc3ccccc23)c1=O
InChIKey: UMBAEYGTXNTGBB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-COV2 main protease using Mca-AVLQ-SGFR-K as substrate by Fluorescence microplate reader assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 348.43, ALogP 3.57, HBA 5, HBD 0, PSA 44, QED 0.57
Compound (SMILES): O=C1NCCc2c1cnn2-c1cncc(Cc2cc(F)cc(C(F)(F)F)c2)c1
InChIKey: KPTDSHGJBGHZNA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.34, ALogP 3.3, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCCN(Cc5ccccc5)C4)c3)n2)cn1
InChIKey: YVCBUESKYLIDNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 440.55, ALogP 5.4, HBA 6, HBD 0, PSA 64.28, QED 0.38
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nccs3)cs2)c1
InChIKey: BEVMNCUXVXPGPP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 1.764 nM (pChEMBL 8.75)
Descriptors: MW 328.25, ALogP 5.32, HBA 5, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CCC2=O
InChIKey: XRCFMDPVHKVRDJ-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 300.4, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): O=S(=O)(O)Nc1ccc(CN(c2nc(-c3ccccc3)cs2)S(=O)(=O)c2cccc(F)c2)cc1
InChIKey: XODXGJAKCKGNRZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 519.6, ALogP 4.56, HBA 6, HBD 2, PSA 116.67, QED 0.33
Compound (SMILES): CCNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1
InChIKey: JYSVAOLIDNHENN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 361.87, ALogP 4.52, HBA 2, HBD 1, PSA 27.63, QED 0.81
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]cc(C)c3c2)Cn2nnnc2N1C
InChIKey: HEDBUYVPJRFSNL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 1.83, HBA 6, HBD 2, PSA 91.73, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2ncnc3ccc4c(c23)OCCN4)c1
InChIKey: KNRLWPPWHZQLNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation by Kinase-Glo luminescent assay
Measurement: IC50 = 937.7 nM (pChEMBL 6.03000020980835)
Descriptors: MW 346.31, ALogP 4.2, HBA 5, HBD 2, PSA 59.07, QED 0.73
Compound (SMILES): C[C@@H](Nc1ncnc2c1cc(-c1ccncc1)c(=O)n2C)c1cc(N)cc(C(F)(F)F)c1
InChIKey: GOELFFWKQVYZKX-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 440.43, ALogP 4.16, HBA 7, HBD 2, PSA 98.72, QED 0.46
Compound (SMILES): CC(N)C[Se]c1ccc(N(C)C)cc1
InChIKey: NRSGELMMHCWCAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 257.24
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: QSUSOTUHCHGTAN-SXOMAYOGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 613.58, ALogP 3.41, HBA 7, HBD 2, PSA 105.9, QED 0.32
Compound (SMILES): COc1ccc(C2=N[C@@H](CC(N)=O)c3onc(C)c3-c3ccccc32)cc1
InChIKey: SDHINOITGMAFLF-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 361.4, ALogP 3.43, HBA 5, HBD 1, PSA 90.71, QED 0.77
Compound (SMILES): O=C(NNCCC1CCCC1)c1ccc(Br)cc1
InChIKey: ZLEUBTRYAAACNU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 311.22, ALogP 3.26, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): N#Cc1cc(Nc2ccccc2C(=O)O)cc(C(F)(F)F)c1
InChIKey: BELDIZGSVFMOEH-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 306.24, ALogP 4.02, HBA 3, HBD 2, PSA 73.12, QED 0.9
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)nc2)CC1
InChIKey: ZPTPSHSUIKHNIO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 482.38, ALogP 3.98, HBA 8, HBD 1, PSA 79.18, QED 0.47
Compound (SMILES): CCc1cc2c(cc1C)C(=O)C1=C(C2=O)C(OC)(C(=O)OC)OC1(C)C
InChIKey: UJSHKOCJCAJWEW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to IDO1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.39, ALogP 2.56, HBA 6, HBD 0, PSA 78.9, QED 0.77
Compound (SMILES): C[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12
InChIKey: LXSRYCCKGWATML-NBBHSKLNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 351.33, ALogP 5.28, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): CC(C)n1nc(N)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: OHTAVMVCBUOHHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human NCI-H292 cells harboring harboring wild type EGFR preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 439.51, ALogP 2.33, HBA 11, HBD 2, PSA 146.5, QED 0.46
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(C#N)cc5)CC4)c3)n2)cn1
InChIKey: RBLQYFTYDOKZCN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 71410 nM (pChEMBL 4.150000095367432)
Descriptors: MW 465.56, ALogP 5.27, HBA 7, HBD 0, PSA 88.07, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(C2C=C3N=C(c4ccc(OCCN5CCCCC5)cc4)C=CN3N2)cs1)C(F)(F)F
InChIKey: QFSIUHFQOJVPBQ-WKDCXCOVSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 573.68, ALogP 5.65, HBA 7, HBD 2, PSA 69.2, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(F)cc4)n3)cc2C(F)(F)F)CC1
InChIKey: PAHHDKVUHLNVHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 431.44, ALogP 4.8, HBA 5, HBD 1, PSA 44.29, QED 0.6
Compound (SMILES): Cc1nc(F)ccc1N(C)C(=O)c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1
InChIKey: CTRYUUQZYMUPNG-ZWKOTPCHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST using ART(mK)QTARKSTGGKAPRKQLAGGK-biotin as substrate incubated for 15 mins
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 353.44, ALogP 3.66, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): O=C(c1ccncc1Oc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
InChIKey: GQSRSLXBHPLMPS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in CHO cells assessed as increase in cAMP production
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 399.28, ALogP 5.77, HBA 3, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(N2CCOCC2)c(F)c1
InChIKey: GJGGSLDXABLZLP-SNVBAGLBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full-length PDE3A expressed in Sf9 cells using [8-3H]adenosine 3', 5'-cyclic phosphate as substrate incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 291.33, ALogP 1.52, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cc(OC)c(OC)cc3OC)C2)cc1
InChIKey: IXICOBZYKSHTPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 497.57, ALogP 3.72, HBA 8, HBD 1, PSA 112.68, QED 0.5
Compound (SMILES): NC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: UFQLRINLVXSRNN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.37, ALogP 6.08, HBA 4, HBD 1, PSA 76.51, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccc(F)cc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: PJJNLXCHULVBLS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.56, ALogP 6.03, HBA 7, HBD 1, PSA 68.74, QED 0.32
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3c(ccc(O)c3Cl)C[C@H]1[C@H]2C
InChIKey: ANYMEULZKDXDHA-FRIZHTMISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 319.88, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)C(C)(C)n2nnnc2N1C
InChIKey: PVTJEHCVDADULG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.4, ALogP 1.96, HBA 7, HBD 2, PSA 104.62, QED 0.73
Compound (SMILES): O=C(Nc1ccc(O)cn1)c1ccc(C2CCCCC2)cc1
InChIKey: RIDXQLJSGYSEHG-UHFFFAOYSA-N
Target: Sphingolipid delta(4)-desaturase DES1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15121
Assay: Inhibition of DES1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 296.37, ALogP 4.09, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): COc1ccc2c(c1)C(C)(C)C(c1cccnc1)N2Cc1ccc(C(=O)NO)cc1
InChIKey: DMJBFFZCBXQEGB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 403.48, ALogP 4.25, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2cc3ccccc3cc2c(=O)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: VEOKVBJQCDUAPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR incubated for 1 hrs in presence of ATP by ELISA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.63, ALogP 4.23, HBA 7, HBD 2, PSA 124.15, QED 0.19
Compound (SMILES): O=C(Nc1cnccc1C1CCCC1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: UKWZKQJQFGLRFB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.42, ALogP 3.74, HBA 4, HBD 2, PSA 83.98, QED 0.86
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccccc5)CC4)c3)n2)cn1
InChIKey: RIKQUJZHAZWONQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.55, ALogP 5.4, HBA 6, HBD 0, PSA 64.28, QED 0.38
Compound (SMILES): O=C(O)C1(CN2C[C@H](CN3CCC(CCC(F)(F)c4ccc(F)cc4)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1
InChIKey: AEEIHIKCADXXRM-ABYGYWHVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 560.68, ALogP 6.91, HBA 3, HBD 1, PSA 43.78, QED 0.32
Compound (SMILES): COc1cc(CC2CCCC(c3ccccc3O)N2)c(OC)cc1C#N
InChIKey: BMKLECQCTZESQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) stably expressed in HEK293 cells measured after 1 hr by fluorescence based Ca2+/Fluo-4 assay
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.43, ALogP 3.71, HBA 5, HBD 2, PSA 74.51, QED 0.86
Compound (SMILES): Cc1ccc([Se]CC(C)N)cc1
InChIKey: YFICDVBSMFGDEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 228.2
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccc(F)cc2)OC[C@H]1O.[Cl-]
InChIKey: SODDBGJWBLCXNJ-IZZWIDMSSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.44, ALogP -1.32, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): CCCCCCCCN1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: XQOBEXOEPZAQRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 67.27 nM (pChEMBL 7.170000076293945)
Descriptors: MW 539.61, ALogP 3.23, HBA 9, HBD 1, PSA 154.55, QED 0.21
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: UXRDRISGQSMTIM-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 297.36, ALogP 1.68, HBA 4, HBD 1, PSA 56.67, QED 0.94
Compound (SMILES): CN(C)C1(C)CN(c2nc3c(F)c(-c4cccc5ccc(F)cc45)c(CCC#N)cc3c3c2cc(CN2CCOCC2=O)n3[C@@H]2[C@@H]3CN[C@H]2C3)C1
InChIKey: AJPTXHUCXQVWDD-KPROOAEESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin) preincubated for 4 hrs followed by SOS1 addition and measured after 3 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 689.81, ALogP 5.78, HBA 8, HBD 1, PSA 89.66, QED 0.22
Compound (SMILES): O=C(Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2cc(Br)c(Br)cc21)NCc1ccccc1
InChIKey: AKQWVRLMOLBNQU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 694.3, ALogP 6.94, HBA 5, HBD 1, PSA 53.4, QED 0.21
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)C[C@@H](C2CCOCC2)O3)cc1
InChIKey: KTUUNRBNZNVZPP-JKGBFCRXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.64, ALogP 4.71, HBA 5, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): COc1ccc2c(c1)O/C(=C\n1ccc3ccccc31)C2=O
InChIKey: MOODQNGPTAEDTA-BOPFTXTBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 291.31, ALogP 3.72, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc([C@](C)(O)CO)cc3)cn12
InChIKey: AOMPHWKJTUPEOB-QGZVFWFLSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 298.34, ALogP 1.8, HBA 4, HBD 3, PSA 77.73, QED 0.69
Compound (SMILES): [N-]=[N+]=NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: WKAUMCIXJXMGNM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 283.31, ALogP 0.3, HBA 4, HBD 2, PSA 138.02, QED 0.44
Compound (SMILES): Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O
InChIKey: APLCQEOLIQVWQN-OXQOHEQNSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 435.55, ALogP 1.41, HBA 8, HBD 2, PSA 117.42, QED 0.75
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-n2cc(Cl)cn2)c2c1COCC2
InChIKey: JOIYZVWBZFRJTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 376.85, ALogP 1.54, HBA 7, HBD 0, PSA 68.42, QED 0.75
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccc(OC)c(OC)c4)cs3)cs2)cc(OC)c1
InChIKey: UUPDTTCIJXOSCQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 480.5 nM (pChEMBL 6.320000171661377)
Descriptors: MW 455.56, ALogP 5.71, HBA 9, HBD 1, PSA 74.73, QED 0.36
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4ccc(Cl)c(Cl)c4)n3)ccc12
InChIKey: CGMMDONRMIOYSB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 444.28, ALogP 4.5, HBA 8, HBD 2, PSA 116.16, QED 0.43
Compound (SMILES): CC1CN(c2nc3ccc(Cl)cc3s2)CCC1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: VEWDWCKHTFNUTA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 479.43, ALogP 6.16, HBA 5, HBD 1, PSA 62.66, QED 0.44
Compound (SMILES): COc1cc(-n2cc(CCCCN)[n+](C)n2)ccc1-c1nc(CCc2ccccc2)cs1.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: KAEZKJGDMKVMIA-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 448.62, ALogP 3.9, HBA 6, HBD 1, PSA 69.84, QED 0.3
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)nc32)c1
InChIKey: GLRBJDQXLPBXND-HDICACEKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 492.61, ALogP 3.61, HBA 9, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc1-c1cn(C)c2ccccc12
InChIKey: LOYONFSMCYGINB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 15 mins by HTRF assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 500.6, ALogP 4.32, HBA 9, HBD 1, PSA 84.75, QED 0.38
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: FIDXYKFRGLNFAF-YPCHGGDPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 506.04, ALogP 3.68, HBA 9, HBD 2, PSA 114.43, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(Cl)c3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: RWBHBQMJZIBEBQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.89, ALogP 5.73, HBA 4, HBD 3, PSA 82.28, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC1CC1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MQYFDMZWAQQKGI-WKIKYWDLSA-N
Target: Serine protease HTRA2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O43464
Assay: Inhibition of recombinant human HTRA2 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1163.28
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: FGJAFYUJIBFJCH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.83, ALogP 4.52, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): Cn1ccc([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: GHSPLSGQHWTGQA-ANCIUUTRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.96, ALogP 2.26, HBA 9, HBD 2, PSA 119.36, QED 0.41
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-n2cc(C(F)(F)F)cn2)c2c1CCOC2
InChIKey: DXCRLSOELNXSLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 410.4, ALogP 1.91, HBA 7, HBD 0, PSA 68.42, QED 0.72
Compound (SMILES): C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3C[C@](C)(O)C3)cc2cc1Cl
InChIKey: SMXNSFIYYUBDLJ-IMQJOWEQSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 360.85, ALogP 2.53, HBA 5, HBD 2, PSA 78.35, QED 0.88
Compound (SMILES): COc1ccc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)cc1
InChIKey: QNBMVIAVMRUVAY-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.32, ALogP 1.09, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCc5ccccn5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: NJQGZXLJDWIJDQ-MASCHLQQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at recombinant human histamine H3 receptor expressed in CHO-K1 cells preincubated for 10 mins followed by [35S]GTPgammaS addition and measured after 60 mins by TopCount NXT based scintillation analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.61, ALogP 5.98, HBA 3, HBD 0, PSA 25.36, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)c(OC)c1
InChIKey: MQXMZBRXQKHABV-XMHGGMMESA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 395.53, ALogP 4.15, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOc2ccc(CN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1
InChIKey: IVARZBJJMMUJHI-QQCMMSCGSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of SMARCA4 BD (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 936.12, ALogP 5.25, HBA 14, HBD 5, PSA 208.6, QED 0.08
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(OC(F)(F)F)cc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: PHEGERKTBZOREL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 442.4, ALogP 4.64, HBA 5, HBD 2, PSA 93.21, QED 0.58
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cccc(N4CCCCC4=O)c3)n2)cc1Cl
InChIKey: UZGRUXHFIFOMNY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 438.92, ALogP 4.26, HBA 7, HBD 2, PSA 106.26, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1)N1Cc2ccc(F)cc2C1
InChIKey: LAIYLGVPZPZFRQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human C-terminally-His tagged NAMPT incubated for 2 to 3 hrs by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 404.45, ALogP 4, HBA 3, HBD 2, PSA 78.09, QED 0.68
Compound (SMILES): O=C(OCCCN1CCN(c2ccncc2)CC1)c1cc2ccccc2o1
InChIKey: LHUNAHOZEVLINA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 365.43, ALogP 3.2, HBA 6, HBD 0, PSA 58.81, QED 0.49