lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCCN(C)C)cc(F)c2F)c1
InChIKey: IOUZWWFXRZKIKT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 333.43, ALogP 3.53, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIKey: LOAZWNRCWBWKAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to muscarinic M5 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 532.73, ALogP 6.08, HBA 4, HBD 1, PSA 72.96, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: SWTVTUVZIZCTLT-DNJSMDQWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S constitutive proteasome beta 5 chymotrypsin-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 627.77, ALogP 1.66, HBA 8, HBD 5, PSA 216.45, QED 0.1
Compound (SMILES): Nc1nc2ccc(S(=O)(=O)Cc3ccccc3)cc2s1
InChIKey: GNWWCXHKDPXSSW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.4, ALogP 2.85, HBA 5, HBD 1, PSA 73.05, QED 0.81
Compound (SMILES): Cn1c(Nc2ccc(-c3cccc(C#N)c3)cc2)cc(=O)n(O)c1=O
InChIKey: LSCQADWRWOEQGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5'-biotin ATGTGGAAAATCTCTAGCA annealed with ACTGCTAGAGATTTTCCACAT 3'-Cy5) substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 2, PSA 100.05, QED 0.71
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: JLFGWDKWMKUEHB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1123.18
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@H]4CCCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: MLAUBNUNAKNFHB-IBGZPJMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 453.56, ALogP 4.34, HBA 7, HBD 1, PSA 76.31, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: OOSAWCAECZEMCW-DJKXKCNZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Ac-RM(O2)YRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 3578.07
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: RQRAPENOPIVCKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from full length human cloned 5-HT7bR expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 484.65, ALogP 3.82, HBA 7, HBD 0, PSA 73.82, QED 0.45
Compound (SMILES): COc1ccc(F)cc1C1CC1CN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1.Cl
InChIKey: MJTHJIXTLXNAFQ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 480.65, ALogP 5.63, HBA 6, HBD 0, PSA 43.18, QED 0.25
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)cc1
InChIKey: DYEZDPGQNJAKFP-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: KUHISBZXQSKCLH-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.45, ALogP 2.12, HBA 8, HBD 3, PSA 125.97, QED 0.58
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)ccc2n1CCCCn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)ccc21
InChIKey: ICZSAXDKFXTSGL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human C-terminal STING domain (143 to 379 residues) using 3H-cGAMP as substrate by high-throughput screening assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 678.76, ALogP 2.46, HBA 10, HBD 4, PSA 222.12, QED 0.15
Compound (SMILES): N#Cc1c(N)nc(SCc2cccnc2)c(C#N)c1-c1ccco1
InChIKey: RCHMOBFVVHVEGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AR expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 333.38, ALogP 3.35, HBA 7, HBD 1, PSA 112.52, QED 0.73
Compound (SMILES): COc1ccc(-c2cc3c(NC(CO)[C@H](O)C4CC4)c(C(N)=O)cnn3c2)cn1
InChIKey: GIAVIMLLWTWHHZ-XCWJXAQQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Hs-tagged TYK2 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.44, ALogP 1.05, HBA 8, HBD 4, PSA 135, QED 0.45
Compound (SMILES): COc1cc(Nc2ncc(C)c(-c3cc4c(o3)CCN(C(=O)CC#N)C4)n2)cc(OC)c1OC
InChIKey: AUQFDENAUUIHBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 in human HT-2 cells assessed as reduction in IL-2-induced cell proliferation
Measurement: IC50 = 200.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.49, ALogP 3.61, HBA 9, HBD 1, PSA 122.74, QED 0.56
Compound (SMILES): CCN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(OC)cc56)ccc34)cc2)CC1
InChIKey: DTPIGHJZEZDEAO-QCDSWUKFSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 493.61, ALogP 4.76, HBA 5, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): C=CCCn1cc(-c2cnc(OCC)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: KWYIXQZKANFDQR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant His-tagged BRD9 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.49, ALogP 2.84, HBA 6, HBD 1, PSA 89.45, QED 0.59
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccccc1Oc1ccc2cc(O)ccc2c1
InChIKey: FRSGRURBNYCMBJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 GFP/DsRed fused NS2B-NS3 protease co-transfected in HEK293T cells by Western blot analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 444.47, ALogP 5.61, HBA 7, HBD 4, PSA 111.91, QED 0.27
Compound (SMILES): Oc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2
InChIKey: QREOOMDZLBVDEH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.42, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCNc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: NNPYKOUQBYDERN-UQIIZPHYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 > 2440 nM (pChEMBL 5.61299991607666)
Descriptors: MW 431.58, ALogP 4.22, HBA 4, HBD 4, PSA 87.38, QED 0.41
Compound (SMILES): S=C1Sc2cc(Cl)ccc2C2=NCCN12
InChIKey: OIJOGIXKKXNSED-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.77, ALogP 2.79, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CCCCC[C@H](O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C
InChIKey: PLBGFBROZZUTKG-WZVLTGPMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IL-1beta secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 382.5, ALogP 2.42, HBA 7, HBD 3, PSA 104.81, QED 0.38
Compound (SMILES): CCCCCCCCCCCCNC(=S)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIKey: MJPLLQALEKMINY-DTXPUJKBSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of deacetylation activity of recombinant human N-terminal His6-tagged SIRT3 (101 to 399 residues) expressed in Escherichia coli using H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH as substrate measured after 10 mins by HPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 853.15, ALogP 0.06, HBA 9, HBD 12, PSA 303.65, QED 0.03
Compound (SMILES): CNC(=O)C[C@@H]1C[C@@H](c2ccc(F)c(F)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1
InChIKey: SXDPQGRNHSLZPC-ZJNRKIDTSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (unknown origin) by mobile shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 526.37, ALogP 3.65, HBA 6, HBD 3, PSA 101.19, QED 0.46
Compound (SMILES): C/C1=C\C[C@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIKey: RLHPCSSGTQNSJN-FOMNRLOISA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition of picrotoxinin-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 250.34, ALogP 2.6, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CCCCC1CCCN1C(=O)[C@@H]1CCC[C@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
InChIKey: UHBPMQISVQNVGD-PDOMDSBESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of TAMRA-labeled AFFAQLQLDEETGEFL binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.62, ALogP 5.9, HBA 4, HBD 1, PSA 75.43, QED 0.53
Compound (SMILES): N[C@@]1(C(=O)O)CCC[C@@H]1CCCB(O)O
InChIKey: HBEGNHDSKKYWSU-APPZFPTMSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition Assay: Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The compound to be tested was dissolved in DMSO at an initial concentration 50-fold greater than its final concentration in the cuvette. 10 μl of the stock solution was diluted in 90 μl of the assay buffer that comprises 0.1M sodium phosphate buffer containing 130 mM NaCl, pH 7.4, to which is added ovalbumin (OVA) at a concentration of 1 mg/ml. Solutions of arginase I and II were prepared in 100 mM sodium phosphate buffer, pH 7.4 containing 1 mg/ml of OVA to give an arginase stock solution at a final concentration of 100 ng/ml.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 215.06
Compound (SMILES): Cl.Nc1ncc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1
InChIKey: PXAIBELDQYOOGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 2455 nM (pChEMBL 5.610000133514404)
Descriptors: MW 338.39, ALogP 2.85, HBA 5, HBD 2, PSA 93.77, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1
InChIKey: DCHROQCNJDJPGN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of MIP1alpha-stimulated CCR1 internalization in human whole blood preincubated for 30 mins followed by MIP1alpha-stimulation and measured after 40 mins by Alexa647 staining based FACS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.45, ALogP 2.29, HBA 7, HBD 1, PSA 106.84, QED 0.53
Compound (SMILES): NNC(=O)c1sc2cccc(Cl)c2c1Cl
InChIKey: HSSHUDKWJRJKPV-UHFFFAOYSA-N
Target: Formamidopyrimidine-DNA glycosylase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05523
Assay: Inhibition of Escherichia coli FPG using 8-oxo-Gua substrate incubated for 10 mins by TAMRA fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.13, ALogP 2.81, HBA 3, HBD 2, PSA 55.12, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: ADIBEGOVRYXDOX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by Q-patch electrophysiology method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.54, ALogP 3.11, HBA 6, HBD 1, PSA 94.3, QED 0.7
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)ccc1CN
InChIKey: AYVQDWAWTUYBGU-RVUATISTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human PRSS1 assessed as enzymatic cleavage of Benzoyl-GlyPro-Arg'Rh110-gammaGlu-OH by fluorescence analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 542.68, ALogP 3.92, HBA 7, HBD 2, PSA 115.37, QED 0.45
Compound (SMILES): COP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIKey: DGOTYTQLPLGHOO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition of HCV genotype 3a NZL1 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 180.9 nM (pChEMBL 6.739999771118164)
Descriptors: MW 531.51, ALogP 4.36, HBA 9, HBD 3, PSA 149.66, QED 0.26
Compound (SMILES): C=CCCn1cc(-c2ccc(Cl)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: NRTSFXVZIHRSAM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant His-tagged BRD9 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 411.89, ALogP 3.7, HBA 4, HBD 1, PSA 67.33, QED 0.65
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: XZTVMQMWAPLTFI-ZDUSSCGKSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.47, ALogP 1.98, HBA 8, HBD 1, PSA 93.76, QED 0.73
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: KYPRTXHJJCGCSW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 533.59, ALogP 3.24, HBA 9, HBD 3, PSA 155.39, QED 0.25
Compound (SMILES): O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)nc2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: ZDKXTKFNOBVVDR-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62730
Assay: Inhibition of rat liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 524.93, ALogP 5.62, HBA 6, HBD 2, PSA 96.36, QED 0.19
Compound (SMILES): O=C(Nc1cc2cc[nH]c2cn1)c1ccc(F)c(F)c1
InChIKey: UFSSPWKRRYZAMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCc1cccc(N2CCNCC2)c1Cl
InChIKey: CKRMQSOTIYEXQI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinpirole-stimulated mitogenesis incubated for 16 hrs in presence of [3H]thymidine by scintillation spectrometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.74, ALogP 2.31, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCc1ccccc1
InChIKey: YBXLQOBTRHFZQO-RVDMUPIBSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human HL60 cells assessed as potentiation of etoposide-induced cytotoxicity by measuring etoposide IC50 after 24 to 72 hrs by MTS assay (Rvb = 1.16 uM)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 363.46, ALogP 4.86, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: CIBHWLGHOAYWGR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 N-terminal bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by alpha-screen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 363.47, ALogP 3.33, HBA 7, HBD 2, PSA 80.55, QED 0.74
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XRILCFTWUCUKJR-WUAMDXCGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: 3H-cGAMP Filtration Binding Assay (HAQ STING): The compounds were serially titrated by the Hamilton STARPlus CORE in a 96-well plate (Greiner, #651201) using a 1:3 ten-point dose response format. After compound preparation, a 2.2 ug/ml working concentration of STING membrane (SEQ. ID. No. 2) was prepared by diluting concentrated membrane into assay buffer (1×PBS; Invitrogen #SH30028.02) and douncing 7× using a manual tissue homogenizer (Wheaton, #357546). 148 uL of prepared membrane was then manually added to each well of a 96-well deep-well polypropylene plate (Fisher Scientific, #12-566-121). Following membrane addition, 2 uL of either titrated test compound, DMSO control (Sigma #276855), or cold cGAMP control (prepared in-house) was added to the appropriate wells using a Biomek FX. Compound and membrane then preincubated for 60 min at RT to allow compound binding to equilibrate. Following equilibration, 8 nM of [3H] c-GAMP ligand was prepared by diluting into assay buffer, and 50 uL of this working stock was then manually added to each well of the assay plate. Plates were then incubated at RT for 60 min, and the contents of each assay plate were then filtered through a 96-well GF/B filter plate (PerkinElmer, #6005250) using a TomTec MachIII Cell Harvester equipped with 20 mM HEPES buffer (Fisher Scientific, #BP299500). The filter plates were then dried at 55° C. for 30 min using a pressurized VWR oven before 30 uL of Ultima GoldF scintillate was added to each well. Tritium levels for each reaction well were then measured using a PerkinElmer TopCount plate reader.
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DLISTLYUFVETPG-YPCZXWAUSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Competitive irreversible inhibition of CDK12/cyclinK (unknown origin) in presence of Km ATP
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 572.11, ALogP 5.49, HBA 6, HBD 4, PSA 115.04, QED 0.2
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc12
InChIKey: ASBPXYDMJRHBDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.93, ALogP 2.76, HBA 7, HBD 0, PSA 88.65, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(O)cc32)cc1
InChIKey: IEKXZXBEZOPWQF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were determined. HDAC 1 to 11 can be assayed by using acetylated AMC-labeled peptide substrate. The Substrate 1, a fluorogenic peptide from p53 residues 379-382 (RHKKAc) is used for all MAC 1 to 11 but HDAC8, which has a substrate II (RHKAcKAc), a fluorogenic diacyl peptide based on residues 179-382 of p53. Compounds were tested in 10-dose 1050 mode in duplicate with 3-fold serial dilution starting at 10 uM.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 431.45, ALogP 2.28, HBA 7, HBD 3, PSA 113.56, QED 0.32
Compound (SMILES): O=C(NCC1CCCCC1)c1nc2ccccc2s1
InChIKey: KBMFEWDFUMRYOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.39, ALogP 3.61, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(-c5ccoc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NWOZMHXOJGIQFO-BHKYNAABSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-IBNtxA from mouse kappa opioid receptor-1 expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 450.54, ALogP 4.12, HBA 7, HBD 1, PSA 81.01, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: ZKHQWZAMYRWXGA-UHTZMRCNSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Agonist activity at human P2X4R expressing HEK293 cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CC[C@H](O)CC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: ONVNUBAXWAHVEF-WNVKXBHVSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of MECL1 in human MOLT4 cells by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 569.7, ALogP 2.12, HBA 7, HBD 4, PSA 146.36, QED 0.21
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(CSc3ccc4nc(N)sc4c3)cc2)CC1
InChIKey: PVFJNZMMPKRHCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 4.2, HBA 7, HBD 1, PSA 85.52, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1[S+]([O-])CCN(C)C
InChIKey: QLXFJFOHLZOGEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.64, ALogP 4.18, HBA 8, HBD 2, PSA 107.37, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C(C)C)c2)cn1
InChIKey: RALKOVHFGYUBAB-RUZDIDTESA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of His-tagged human TrkC expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 = 215.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 466.59, ALogP 4.95, HBA 6, HBD 1, PSA 75.94, QED 0.44
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nncc2C(N)=N1
InChIKey: XIOGEDRAOXMYRT-IBGZPJMESA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Biochemical FRET Based Assay : This assay is a Fluorescence Resonance Energy Transfer Assay (FRET) based assay. The substrate for this assay contains the ¿Swedish¿ Lys-Met/Asn-Leu mutation of the amyloid precursor protein (APP) beta-secretase cleavage site. This substrate also contains two fluorophores: (7-methoxycoumarin-4-yl) acetic acid (Mca) is a fluorescent donor with excitation wavelength at 320 nm and emission at 405 nm and 2,4-Dinitrophenyl (Dnp) is a proprietary quencher acceptor. The distance between those two groups has been selected so that upon light excitation, the donor fluorescence energy is significantly quenched by the acceptor, through resonance energy transfer. Upon cleavage by the beta-secretase, the fluorophore Mca is separated from the quenching group Dnp, restoring the full fluorescence yield of the donor. The increase in fluorescence is linearly related to the rate of proteolysis.Briefly in a 384-well format recombinant BACE2 protein in a final concentration of 0.4 μg/ml is incubated for 450 minutes at room temperature with 10 μM substrate in incubation buffer (50 mM Citrate buffer pH 5.0, 0.05% PEG, no DMSO) in the absence or presence of compound. Next the amount of proteolysis is directly measured by fluorescence measurement at T=0 and T=450 (excitation at 320 nm and emission at 405 nm). Results are expressed in RFU (Relative Fluorescence Units), as difference between T450 and TO.
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 390.38, ALogP 1.57, HBA 8, HBD 2, PSA 134.87, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: NIHPKECMCOYBPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 533.8 nM (pChEMBL 6.269999980926514)
Descriptors: MW 408.48, ALogP 0.25, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: FLTIMXZSLYRKOV-QPFBIXMUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1046.24
Compound (SMILES): COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)c(C)c2)C1
InChIKey: DDHTXLSWEKZONS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.37, ALogP 0.48, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: GMPFGFALXNLDAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-substrate-inhbitor complex using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 7.17 nM (pChEMBL 8.140000343322754)
Descriptors: MW 603.81, ALogP 7.73, HBA 6, HBD 2, PSA 81.07, QED 0.13
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: SKIWDLQLZWSHPQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 2.92, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)cc1
InChIKey: AVJKBYLJCIHZOZ-YSURURNPSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 478.96, ALogP 2.12, HBA 6, HBD 2, PSA 131.16, QED 0.48
Compound (SMILES): CCCNC1CN(c2ccnc(N)n2)C1.O.O=C(O)/C=C/C(=O)O
InChIKey: UZVUVIRYRBXPBX-JITBQSAISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R expressed on HEK293T cells assessed as inhibition of forskolin-induced CRE-driven luciferase activity co-incubated with forskolin for 6 hrs and measured after 30 mins by CRE-luciferase reporter gene assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 207.28, ALogP 0.25, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C(\F)CCS)OC1=O
InChIKey: MZKAWTJEZRTNAV-FVRXXJLXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 240 mins by fluorescence based assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 514.67, ALogP 2.64, HBA 9, HBD 3, PSA 109.75, QED 0.42
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)CCc1ccccc1
InChIKey: SPZCGNHTIWEWEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 402.88, ALogP 1.1, HBA 5, HBD 2, PSA 137.39, QED 0.74
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCO)C[C@H]2c2ccc(F)c(F)c2)oc1Cl
InChIKey: CXSQMXRQOZZFLD-FHSNZYRGSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (unknown origin) by mobile shift assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 499.35, ALogP 3.89, HBA 6, HBD 3, PSA 92.32, QED 0.48
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC(=O)CCc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RRUCNIDBIJSCKU-LOTBSJHJSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated Protein C using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 28017 nM (pChEMBL 4.550000190734863)
Descriptors: MW 799.98, ALogP 2.96, HBA 8, HBD 7, PSA 201.85, QED 0.1
Compound (SMILES): COC1O[C@]2(CC[C@@H](NCC3CCCCC3)CC2)c2ccccc21
InChIKey: XDSZKZOLLACLGI-WQQJRXGJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in human RT4 cell membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.48, ALogP 4.67, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C(C)C
InChIKey: NMUDZNRXZXDYEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 282.35, ALogP 2.55, HBA 6, HBD 2, PSA 95.64, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2OCCOC2(c2ccccc2)c2ccccc2)CC1
InChIKey: UJRXZWAABVTTPQ-HHHXNRCGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 444.58, ALogP 4.18, HBA 5, HBD 0, PSA 34.17, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: KZUKWKADTYXYMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 432.91, ALogP 0.68, HBA 6, HBD 3, PSA 143.63, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AUMNAEBFECYXIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 435.55, ALogP 2.88, HBA 4, HBD 1, PSA 83.71, QED 0.67
Compound (SMILES): CCN(C(=O)N1CC/C(=C\C#Cc2cccc(C)n2)C1)C(C)C
InChIKey: KASJXLSDMXYCFF-RQZCQDPDSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 311.43, ALogP 3.22, HBA 2, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCCCCCCCCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: FCTFPNMRTWZMQN-HEVIKAOCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 584.89, ALogP 6.85, HBA 6, HBD 4, PSA 82.98, QED 0.1
Compound (SMILES): CCc1ccc2c3c1CCN(C)[C@H]3Cc1ccc(OC)c(OC)c1-2
InChIKey: FTEACBHSVWHXQR-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.44, ALogP 4.02, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)c1cccnc1
InChIKey: XXLOAUBNHDVXJR-DVRRRLPWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in patient derived HCV genotype 2a MD2b-1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 829.91, ALogP 6.12, HBA 11, HBD 4, PSA 205.99, QED 0.13
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Br)cc2)CC1
InChIKey: AOLREIVQTUCULX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7B receptor expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 1833 nM (pChEMBL 5.739999771118164)
Descriptors: MW 492.46, ALogP 5.95, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): Fc1ccc2c(c1)C1=NCCN1C(=S)S2
InChIKey: DRSAJGBPIBDTMY-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.31, ALogP 2.28, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): C[C@@H]1CCn2cnnc2-c2cccc(n2)NC(=O)c2ccccc2OC1
InChIKey: NTCRURVPYLHKGB-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human GST-tagged ASK1 expressed in baculovirus expression system using biotinylated STK Substrate 3 preincubated for 10 mins followed by ATP addition and measured after 5 hrs by TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 349.39, ALogP 3.01, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIKey: UETQFSCWDMJWMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human partial length BRD2 BD2 isoform 1 (E348 to D455 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 459.47, ALogP 4, HBA 6, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: DHTDEOJRSYUVPD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.78, ALogP 3.67, HBA 4, HBD 2, PSA 77.91, QED 0.76
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: MMFJWPKCJBEUIB-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 R206H mutant using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(Cl)c1
InChIKey: RNHWDPLVEYNQLQ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): CCCCN1CCN(c2cc(CC)cc(Cl)c2OC)CC1
InChIKey: FWIXCSGJXQPKPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin)
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.87, ALogP 3.83, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): O=C1Nc2c(C(=O)O)cccc2S(=O)(=O)N1
InChIKey: LGZAJTNKYNWYMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 242.21, ALogP 0.21, HBA 4, HBD 3, PSA 112.57, QED 0.65
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@H](COC)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: KTCLLYPBQDOVLD-TVHWNXBMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chimeric replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.206 nM (pChEMBL 9.6899995803833)
Descriptors: MW 879.03, ALogP 6.5, HBA 11, HBD 4, PSA 202.33, QED 0.1
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4nnc(CCN5CCN(C)CC5)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LSPJWTULWKYRTQ-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 incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 610.65, ALogP 3.32, HBA 11, HBD 1, PSA 130.99, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XCLGMOBLDKFAEO-STMSITDASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in HEK293 cells assessed as ERK1/2 phosphorylation incubated for 5 mins by AlphaScreen assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1849.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JLPMQRXDXVWSSN-COQVOYJVSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 9.146 nM (pChEMBL 8.039999961853027)
Descriptors: MW 3790.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: SWTVTUVZIZCTLT-DNJSMDQWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 627.77, ALogP 1.66, HBA 8, HBD 5, PSA 216.45, QED 0.1