lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)cc1
InChIKey: XCFORMSCJJLJAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 686.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394.46, ALogP 2.78, HBA 6, HBD 2, PSA 115.04, QED 0.7
Compound (SMILES): FC(F)(F)c1nc2c(-c3ccccc3)cccc2c(-c2ccccc2)c1-c1ccccc1
InChIKey: ORWXBTZZOMGLKM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 425.45, ALogP 8.25, HBA 1, HBD 0, PSA 12.89, QED 0.28
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2ccccn2)c1
InChIKey: YZZIIKPHTZDEAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4EBP1 peptide as substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 573.06, ALogP 4.57, HBA 9, HBD 2, PSA 117.63, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cccc(-c2c[nH]c3c(=O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc23)c1
InChIKey: ZNNAOLSFFDHANN-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 520.59, ALogP 2.78, HBA 8, HBD 2, PSA 137.87, QED 0.41
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCCC(=O)OC
InChIKey: JZCXGNMHYQRIDY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.52, ALogP 4.03, HBA 8, HBD 1, PSA 109.33, QED 0.38
Compound (SMILES): COC(=O)CCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: CCILRSHKCPEQDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from membrane bound human CB2 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 398.46, ALogP 5.56, HBA 4, HBD 0, PSA 52.6, QED 0.23
Compound (SMILES): COc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIKey: MPEXTWFVWCFKPA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 473.42, ALogP 5.71, HBA 5, HBD 1, PSA 68.65, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1CCC2(CC1)N=C(N)N=C(N)N2CCOC
InChIKey: SILVYUWZGJWBOD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Binding affinity to human recombinant DHFR using dihydrofolate as substrate after 180 secs by spectrophotometric method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.43, ALogP -1.28, HBA 8, HBD 2, PSA 126.61, QED 0.65
Compound (SMILES): COC(=O)c1c(Nc2ccc(-c3ccc(C#N)cc3)cc2)c2nccnc2n(O)c1=O
InChIKey: GYFSUAZVNDQKCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV-1 LTR U5 donor DNA substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 413.39, ALogP 3.1, HBA 9, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2ccc(Cl)cc2)cc1
InChIKey: YUNRIGMGNUAEQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 335.82, ALogP 2.25, HBA 4, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(=O)O)C(N)=O)Cc2ccccc2C1
InChIKey: TZVNJRDRYLXPEW-JGLPLDBMSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 25590 nM (pChEMBL 4.590000152587891)
Descriptors: MW 946.97, ALogP -1.83, HBA 13, HBD 12, PSA 371.08, QED 0.04
Compound (SMILES): O=S(=O)(c1ccc(O)c2ncccc12)C1CCCC1
InChIKey: RRXFHJFZWNODIX-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 277.35, ALogP 2.66, HBA 4, HBD 1, PSA 67.26, QED 0.92
Compound (SMILES): Cc1cc(F)cc([C@@H](N)Cn2c(=O)c(N3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)c(C)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: CEDSWCIKNDKZLI-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 622.65, ALogP 4.02, HBA 9, HBD 1, PSA 119.64, QED 0.22
Compound (SMILES): OC(CNc1ccc2c(c1)-c1ccccc1C2)COc1cccc2[nH]c3ccccc3c12
InChIKey: NYZAWQQSTKLLKI-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 12390 nM (pChEMBL 4.909999847412109)
Descriptors: MW 420.51, ALogP 5.74, HBA 3, HBD 3, PSA 57.28, QED 0.32
Compound (SMILES): CSC(=S)N/N=C/c1ncccc1C
InChIKey: LLXJSRJABGRYQR-IZZDOVSWSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 225.34, ALogP 1.96, HBA 4, HBD 1, PSA 37.28, QED 0.47
Compound (SMILES): CC(C)[C@H](Nc1nc(Nc2cccc(CN)c2)c2ccccc2n1)C(=O)O
InChIKey: SBAJWMCMBZQORT-KRWDZBQOSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant complement factor D catalytic domain (unknown origin) using Z-Lys-thiobenzyl as substrate pretreated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorescein probe based spectrofluorimetric thioesterolysis assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 365.44, ALogP 3.35, HBA 6, HBD 4, PSA 113.16, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCN(c4cc(C)nc5ncnn45)CC3)n2)cc1
InChIKey: PZHDBHCJUXSDHS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 3782 nM (pChEMBL 5.420000076293945)
Descriptors: MW 546.01, ALogP 4.53, HBA 11, HBD 2, PSA 112.29, QED 0.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: RHMSPEBCQQOKQO-WOXYQRHUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 985.2, ALogP -0.89, HBA 10, HBD 12, PSA 339.02, QED 0.06
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(c3ccccn3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: BYRBAVZUSYTLIS-SQHAQQRYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 468.65, ALogP 3.83, HBA 6, HBD 1, PSA 47.53, QED 0.61
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)CC2
InChIKey: JBKUGHMRISDLDL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.79, ALogP 4.06, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): CCOC(=O)C[C@@H]1Cc2ccccc2C2(CCC(N3CCc4cc(OC)c(OC)cc4C3)CC2)O1
InChIKey: DERULDCTYFJVDG-AOHZEJALSA-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 cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.62, ALogP 4.79, HBA 6, HBD 0, PSA 57.23, QED 0.56
Compound (SMILES): NCCNc1cc(N2CCS(=O)(=O)c3ccccc3C2)nc2ccccc12
InChIKey: JNACYIAAASPWDA-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.49, ALogP 2.4, HBA 6, HBD 2, PSA 88.32, QED 0.72
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: VEEQSZWXUOUXPZ-ZEGFWLDJSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 3777.34
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC2(CCCC2)C1
InChIKey: FFHIZHPGEHXURA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 405.47, ALogP 4.06, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(O)c3)cc1C(N)=O)C2.[Br-]
InChIKey: CNPFVVYWSOWDLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.48, ALogP 2.44, HBA 5, HBD 2, PSA 102.73, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1
InChIKey: ONWOEXHIBNPSIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 394.38, ALogP 4.8, HBA 3, HBD 3, PSA 83.12, QED 0.54
Compound (SMILES): Clc1ccc(C[n+]2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)cc1.[Cl-]
InChIKey: KEHAJABLALQMKZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 387.93, ALogP 5.56, HBA 1, HBD 0, PSA 8.81, QED 0.41
Compound (SMILES): Cc1cc(F)cc([C@H](Cn2c(=O)c(N3CCN(Cc4ccc(C(F)(F)F)o4)CC3)c(C)n(Cc3c(F)cccc3F)c2=O)NCCCC(=O)O)c1
InChIKey: GZTDNNCBRGJPBF-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 721.7, ALogP 5.22, HBA 9, HBD 2, PSA 112.95, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2ccc(F)cc2)cc1
InChIKey: AYRWCDNBMWRZPK-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 343.4, ALogP 4.07, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(O)c(CC=C(C)C)c1O
InChIKey: AMSGEIUDAOVLCX-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 424.49, ALogP 5.23, HBA 6, HBD 4, PSA 107.22, QED 0.49
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CNO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: DVJYXHGLURNKGS-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 423.89, ALogP 1.83, HBA 7, HBD 5, PSA 111.41, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(CNC2CC2c2ccccc2)cc1
InChIKey: BWTYCKXFSJVJTA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: TR-FRET Assay for LSD1: LSD1 enzyme was produced in house. Tranylcypromine (TCP), LSD1 inhibitor was procured from Selleckchem. LSD1 enzyme, TCP and Biotinylated peptide substrate were diluted in assay buffer just before use. 2× inhibitor (10 μl, diluted in assay buffer) or Assay Buffer, and 5 nMenzyme were added to a 96 well plate and incubated at room temperature for 30 min. 5 μL of biotinylated Histone H3K4me1 peptide (4×) was added to each well and incubated at room temperature (RT) for 1 hour. Stop Solution containing 300 μM tranylcypromine in 1× LANCE Detection Buffer was added to the wells and incubated for 5 min at RT. Then, Detection mix containing 2 nM Eu-Ab and 50 nM ULight-Streptavidin in 1× LANCE Detection Buffer was prepared and added to the reaction mix. This mixture was incubated for 1 hour at room temperature. Readings were taken with the Pherastar Reader in TR-FRET mode (excitation at 337 nm & emission at A-665 nm, B-620 nM).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 282.34, ALogP 2.45, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)[C@H]1CS1
InChIKey: SATBRUMVAPRFBK-JGVFFNPUSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 186.28, ALogP 1.99, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: BMISWWBEUSGXST-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 476.32, ALogP 3.67, HBA 5, HBD 2, PSA 104.64, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(C(F)(F)F)cc2)nc2cccnc2c1-c1ccccc1
InChIKey: PQXHRLBMQBCMER-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 1 to 16 mins by agarose gel electrophoresis
Measurement: IC50 = 70610 nM (pChEMBL 4.150000095367432)
Descriptors: MW 364.37, ALogP 6.29, HBA 2, HBD 0, PSA 25.78, QED 0.42
Compound (SMILES): COc1cccc(Nc2cc(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)ncn2)c1
InChIKey: BVOFJIILGOOTRR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using ATP and enzyme substrate by kinase-glo Plus luminescence kinase assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 472.47, ALogP 4.6, HBA 6, HBD 2, PSA 82.62, QED 0.56
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@@H](C)N3CCCC3)cc2)Oc2ccc(O)cc21
InChIKey: HVJJETNVFOJKGU-COBFLCELSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 457.57, ALogP 6.03, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIKey: CNXSUDPJUXNIAR-UWVJOHFNSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 602.02, ALogP 3.72, HBA 8, HBD 1, PSA 121.68, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: DBQMDBXMFKWIGE-OAQYLSRUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2625.5 nM (pChEMBL 5.579999923706055)
Descriptors: MW 542.64, ALogP 1.19, HBA 6, HBD 2, PSA 160.94, QED 0.48
Compound (SMILES): CCCC[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)C[C@H](CO)NC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](CCCCN)NC(=O)C[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: ALXBWACFDJWUBG-AVLQUFTNSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of oxidoreductase activity of recombinant Leishmania infantum trypanothione reductase pre-incubated for 10 mins before T[S]2 and NADPH addition
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1520.97
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(c1cccc(F)c1)C(=O)N2
InChIKey: XNIIZHREFFTGHX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 338.34, ALogP 4.17, HBA 4, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): NCC(=O)NC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: CVIHXVZLCLPGPP-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.38, ALogP 1.21, HBA 3, HBD 3, PSA 74.15, QED 0.79
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2cc(Br)c(Br)[nH]2)ccc1C(=O)NCC(=O)O
InChIKey: WIJDXVKSDUYBTL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.15, ALogP 3.39, HBA 4, HBD 4, PSA 120.52, QED 0.46
Compound (SMILES): COC(=O)c1c(Nc2ccc(-c3ccccc3)cc2)c2nccnc2n(O)c1=O
InChIKey: MWVCLWNQJQDACA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 reverse transcriptase RNase H activity expressed in Escherichia coli using [32P]-labeled template primer 31Trna/21P as substrate pretreated for 5 mins followed by substrate addition by polyacrylamide gel electrophoresis method
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.38, ALogP 3.23, HBA 8, HBD 2, PSA 106.34, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)CC2.[Br-]
InChIKey: LNCFKOYQLDWILX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 464.97, ALogP 4.88, HBA 4, HBD 0, PSA 56.48, QED 0.37
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: QYUAAMFRQVHJMA-QQTULTPQSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.08, ALogP 6.81, HBA 5, HBD 0, PSA 51.13, QED 0.24
Compound (SMILES): CN1C(=N)NC(=O)/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: MZRQJTCZHIMXET-YBEGLDIGSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.8, ALogP 3.26, HBA 3, HBD 2, PSA 65.42, QED 0.84
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(CCn2ccc3ncccc32)CC1
InChIKey: HPORWFRHHBIAES-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.43, ALogP 4.34, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(COC3CCCCO3)cc(C(=O)O)c2)c2ccccc21
InChIKey: MBYTWRXIPXJQJP-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.46, ALogP 4.3, HBA 6, HBD 2, PSA 106.86, QED 0.6
Compound (SMILES): CCc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1CC(=O)O
InChIKey: LIGDRGAABGYETQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.83, ALogP 3.91, HBA 5, HBD 1, PSA 85.08, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CC2(CCN2C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIKey: KWZXDKBSTQHUJN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 478.52, ALogP 3.49, HBA 5, HBD 1, PSA 95.6, QED 0.62
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC(=O)c3c(C)oc4c3C(=O)c3ncccc3C4=O)cc2)CC1
InChIKey: VUIBJBYVXLHVLC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 459.46, ALogP 2.65, HBA 8, HBD 0, PSA 110.02, QED 0.34
Compound (SMILES): CC1=C(c2ccccc2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: CSXDQUNPRHMXNG-SBCWPUQDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 455.6, ALogP 6.57, HBA 4, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): COc1ncc(-c2cc(OCC3CC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MIIMBOHCWWMAIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 527.55, ALogP 4.46, HBA 8, HBD 2, PSA 129.32, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc4ccccc4c3)nn2)cc1
InChIKey: KKGOTVIAKMVULU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.41, ALogP 2.3, HBA 6, HBD 1, PSA 107.94, QED 0.55
Compound (SMILES): O=C1c2c(cccc2OCCc2ccccc2)CC1Cc1ccc(O)cc1
InChIKey: HZXRMIQICQMBGS-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 358.44, ALogP 4.61, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): C#CCNC1CCc2c(OCCCOc3ccccc3)cccc21
InChIKey: GNTUDPSVRJHIBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 321.42, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.59
Compound (SMILES): C#CCNC1CCc2c(OCc3ccc(F)c(F)c3)cccc21
InChIKey: KGJMLOLXUPFLAY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 313.35, ALogP 3.75, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1c[nH]c2ncccc12
InChIKey: WZGRYTNUMHEWKZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.63, ALogP 3.44, HBA 7, HBD 3, PSA 111.21, QED 0.35
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)N(C)CCN(C)C)cc2c1
InChIKey: NEUFTJAEBOYDKX-GMAHTHKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.54, ALogP 2.93, HBA 3, HBD 2, PSA 68.44, QED 0.65
Compound (SMILES): Cc1cnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: ZYUIOHBKRDLONG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.57, ALogP 3, HBA 9, HBD 3, PSA 116.68, QED 0.48
Compound (SMILES): Oc1ccc(-c2ccc3cn[nH]c3c2)cc1F
InChIKey: XYULXSDOYNJDNE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 228.23, ALogP 3.07, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): c1cncc(N2CC3CCC(C2)N3)c1
InChIKey: GFPKENYJHPZLJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCC(C)(C)O)CC3)s2)cc1
InChIKey: SUIOHPLKNWRVGJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 468.63, ALogP 3.35, HBA 8, HBD 3, PSA 95.31, QED 0.47
Compound (SMILES): CCCCCCCCOC(=O)c1cc(I)c(O)c(I)c1
InChIKey: YEMCKHHQVQWMQN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive binding assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 502.13, ALogP 5.12, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCOc2ccc3cc(C(=O)O)c(=O)oc3c2)nn1
InChIKey: QUNXAFQICVRYNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.64, ALogP 3.88, HBA 10, HBD 2, PSA 136.55, QED 0.19
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2F)cc1
InChIKey: AQAFRSVHSMASCP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.58, ALogP 4.85, HBA 4, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C(=O)NCC(=O)Nc2ccc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c2)cc1
InChIKey: NBRWUUHRQZQSPT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 897.41, ALogP 7.78, HBA 14, HBD 7, PSA 247, QED 0.05
Compound (SMILES): CO[C@@H]1CCCN(Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)C1
InChIKey: XUZBEGZVXFFEAV-OAQYLSRUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 3265 nM (pChEMBL 5.489999771118164)
Descriptors: MW 378.47, ALogP 5.05, HBA 5, HBD 0, PSA 47.73, QED 0.6
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)NCN3CCOCC3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: BURGWBLXQGKASY-CVKSISIWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 525.66, ALogP 2.07, HBA 8, HBD 2, PSA 104.09, QED 0.3
Compound (SMILES): C/C=C/C(=O)Nc1ccc(OCc2cccc(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1
InChIKey: ZNDVHSAZMZFIFJ-GQCTYLIASA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 462.58, ALogP 4.92, HBA 6, HBD 2, PSA 93.21, QED 0.27
Compound (SMILES): CC(C)[C@@H]1OC(=O)C(CO)(CO)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIKey: DVJMNVLPHLSBNL-GHPFQTBYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 581.67, ALogP 0.98, HBA 9, HBD 5, PSA 170.19, QED 0.33
Compound (SMILES): O=C(NCc1ccccc1)c1sc2ccccc2c1Br
InChIKey: DPMCNTKIPLJKFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 12210 nM (pChEMBL 4.909999847412109)
Descriptors: MW 346.25, ALogP 4.59, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): Nc1ccc(F)cc1NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: GFTDOYIMHDSQAH-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.63, ALogP 5.8, HBA 7, HBD 3, PSA 119.75, QED 0.23
Compound (SMILES): Oc1ccccc1-c1nc2c(NCc3ccccc3)nccc2[nH]1
InChIKey: PTWQHAQYIQARDM-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Emericella nidulans (strain FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL194 / M139) (Aspergillus nidulans)
UniProt: G5EB00
Assay: Inhibition of fungal AzgA expressed in Aspergillus nidulans assessed as reduction in AzgA-mediated [2,8-3H]-adenine accumulation
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 316.36, ALogP 3.94, HBA 4, HBD 3, PSA 73.83, QED 0.53
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: UXXHWBHOJLOKLX-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Inhibition of human NaPi2a expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 484.88, ALogP 5.42, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): Cc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: CLMPQGVQPATTMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 362.48, ALogP 4.66, HBA 5, HBD 2, PSA 69.73, QED 0.71
Compound (SMILES): Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(OC(F)(F)F)cc3)n4C)ncnc21
InChIKey: FLWXOHWVHFVZAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 171.5 nM (pChEMBL 6.769999980926514)
Descriptors: MW 455.4, ALogP 4.68, HBA 9, HBD 1, PSA 91.91, QED 0.41
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(NN4CCOCC4)c3)c2)cc1
InChIKey: WSVHAALEDZEQMN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 4.12, HBA 6, HBD 2, PSA 75.72, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3ccc(C#N)cc3Cl)cs2)cc1
InChIKey: ROHQEOBEESTMOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 444.97, ALogP 4.91, HBA 5, HBD 1, PSA 87.03, QED 0.58
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CCCCCCCCCCC(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC
InChIKey: AXGMLJIZBIZLQP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]-prazosin from rat alpha1A adrenergic receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 772.95, ALogP 4.67, HBA 14, HBD 2, PSA 187.62, QED 0.14
Compound (SMILES): Cn1cc(C(=O)N2CCN(C(=O)c3ccc(Br)cn3)[C@@H](c3ccc(Cl)cc3)C2)cc(-c2cccc(C#N)c2)c1=O
InChIKey: BFEHRVHTPYQIGG-HHHXNRCGSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 616.9, ALogP 5.07, HBA 6, HBD 0, PSA 99.3, QED 0.32
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: VZAVDSHZLZPBFD-HKBQPEDESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 593.73, ALogP 6.47, HBA 6, HBD 0, PSA 87.98, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: SWKSJIUJQGXJOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R double mutant expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.64, ALogP 4.25, HBA 10, HBD 3, PSA 112.47, QED 0.27
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(F)cc3)sc2c(=O)n1O
InChIKey: JNNDEFIMDQMVOX-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.26, ALogP 1.79, HBA 5, HBD 2, PSA 75.09, QED 0.67
Compound (SMILES): COc1ccc(-n2cc(-c3cncc(N)c3C)c3cc(C#N)ccc32)cc1
InChIKey: XYHXJIAEJGGENE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me1 as substrate incubated for 30 mins followed by substrate addition measured after 60 mins in presence of FAD by LC-MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.41, ALogP 4.46, HBA 5, HBD 1, PSA 76.86, QED 0.59
Compound (SMILES): Cn1ncc(-c2ccccc2)c1N
InChIKey: FPQCXVQVDKKHAD-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 173.22, ALogP 1.67, HBA 3, HBD 1, PSA 43.84, QED 0.71
Compound (SMILES): CCc1ccccc1NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: ZEVUIDOBQPKBIO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 512.01, ALogP 7.4, HBA 5, HBD 3, PSA 92.08, QED 0.2
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(C)(C)C(F)(F)F)nn3C)c12
InChIKey: KVQFONJAUWGJOI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 513.52, ALogP 6.02, HBA 8, HBD 2, PSA 106.68, QED 0.3
Compound (SMILES): CC(C)Oc1cc2ncc(-c3cc(N)nc(Cl)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: JHHIQNTUDGFNDX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.94, ALogP 3.99, HBA 7, HBD 1, PSA 99.58, QED 0.64
Compound (SMILES): CN1CCC(c2ccc(Nc3nc4ccccc4nc3C(=O)O)cc2)CC1
InChIKey: MEDXDZGINQLITK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 2, PSA 78.35, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: AMACBYWWJKXPSU-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 434.51, ALogP 4.04, HBA 4, HBD 2, PSA 92.34, QED 0.61
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)NO)CC1
InChIKey: QQUOMDUNWILLTB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 637.61, ALogP 7.57, HBA 5, HBD 2, PSA 94.47, QED 0.22
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1NCc1ccccc1
InChIKey: BCMBBMOZXLTCFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 440.36, ALogP 3.24, HBA 4, HBD 3, PSA 101.29, QED 0.55