lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCCC3)c12
InChIKey: WLLDZAMGIXUOIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [125I]DOI binding to human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 368.5, ALogP 4.03, HBA 3, HBD 1, PSA 53.17, QED 0.74
Compound (SMILES): S=c1[nH]nc(CCCc2n[nH]c(=S)o2)o1
InChIKey: XQFRUIPQODDPMN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 244.3, ALogP 1.95, HBA 6, HBD 2, PSA 83.64, QED 0.8
Compound (SMILES): O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(F)cc3)CO)CC2)nc1
InChIKey: UOEXMKBLKQPTKA-ZZXKWVIFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.42, ALogP 0.93, HBA 7, HBD 3, PSA 101.82, QED 0.5
Compound (SMILES): O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: MUTBJZVSRNUIHA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 413.46, ALogP 1.26, HBA 7, HBD 2, PSA 115.73, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): CC[C@@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QABUURICQJOWID-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Inhibition of human mGluR7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 4.59, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIKey: ZIWTXPWHTXLQTF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 856.63, ALogP 6.06, HBA 8, HBD 10, PSA 289.04, QED 0.06
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: VCFWCXCSQNOFRX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 682.64, ALogP 6.71, HBA 6, HBD 6, PSA 173.98, QED 0.09
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2[nH]nc(C)c2c1
InChIKey: NNIFDNQGXRCFDV-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.58, ALogP 5.51, HBA 6, HBD 4, PSA 131.77, QED 0.23
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1
InChIKey: NANAONFNJKBZQE-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: CMPFTOKTVXYPFY-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.56, ALogP 4.3, HBA 8, HBD 4, PSA 157.55, QED 0.26
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1cccnc1
InChIKey: AOLFJVDCFAXDOZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of VPARP
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 307.35, ALogP 1.49, HBA 3, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)CCc1cnccn1
InChIKey: GFHLWWHOLUWZLZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of VPARP
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 322.37, ALogP 1.28, HBA 4, HBD 1, PSA 75.19, QED 0.92
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1
InChIKey: AQJWACKPYCXBCF-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c(C#N)nc3-c3ccoc3)nc12
InChIKey: LAJHRQQVGFRLQL-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 490.53, ALogP 4.29, HBA 8, HBD 3, PSA 155.32, QED 0.3
Compound (SMILES): Cc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: XKNDLPMAXNMALL-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 479.54, ALogP 4.72, HBA 7, HBD 3, PSA 131.53, QED 0.3
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2ccccc2)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: SSMMEOSYEUOMIT-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 455.52, ALogP 3.82, HBA 8, HBD 3, PSA 141.76, QED 0.34
Compound (SMILES): CCNc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1ccccc1
InChIKey: CEKSBBZAKLNEBU-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.55, ALogP 4.36, HBA 8, HBD 3, PSA 127.77, QED 0.29
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(Cl)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: XMNABEGDUNNDFW-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529, ALogP 4.96, HBA 8, HBD 4, PSA 157.55, QED 0.23
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C#N)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: AGYJPEBXFSGBHP-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 519.57, ALogP 4.18, HBA 9, HBD 4, PSA 181.34, QED 0.24
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: DGPCIFPFGHXRIB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 446.45, ALogP 5.55, HBA 5, HBD 0, PSA 61.19, QED 0.41
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C(N)=O)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: LJVDXVHUFXOWBO-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 537.58, ALogP 3.4, HBA 9, HBD 5, PSA 200.64, QED 0.19
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PKGHVSXASWDEEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 567.45, ALogP 5.14, HBA 5, HBD 2, PSA 101.45, QED 0.34
Compound (SMILES): FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: LFQBDZIKMOOKIP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 508.5, ALogP 4.9, HBA 8, HBD 0, PSA 90.06, QED 0.38
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(=O)c2ccccc2O3)nn1
InChIKey: OPPYXCWIDMCXMM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse liver microsome SCD1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.52, ALogP 2.94, HBA 7, HBD 2, PSA 104.65, QED 0.61
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12
InChIKey: FWGNLCUYKHRQFM-NRFANRHFSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K10 tracer by NanoBRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.5, ALogP 5.14, HBA 5, HBD 2, PSA 89.96, QED 0.38
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccccc4N4CCN(C)CC4)c3c2c1
InChIKey: MFMOPHUIDZZWJE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.5, ALogP 2.84, HBA 7, HBD 1, PSA 83.61, QED 0.5
Compound (SMILES): CC(C)=CCOc1cc2oc(=O)ccc2cc1O
InChIKey: AWEFUQDNSBBNCR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.26, ALogP 2.84, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1OC
InChIKey: MSFXSDYNQKVMTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 236.22, ALogP 1.82, HBA 5, HBD 0, PSA 57.9, QED 0.76
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
InChIKey: KFLWBZPSJQPRDD-ONEGZZNKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 2930.9 nM (pChEMBL 5.53000020980835)
Descriptors: MW 193.16, ALogP 1.66, HBA 4, HBD 0, PSA 61.6, QED 0.53
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12
InChIKey: ZDOTZEDNGNPOEW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using DABCYLKTSAVLQSGFRKME-EDANS as substrate preincubated for 1 hr followed by substrate addition and measured after 16 hrs by FRET assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.34
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT-2 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): COc1cc2c(cc1O)CN(C)CC2
InChIKey: FELOSQQXIHRUSH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: HRJNALBHZAXUKU-OCEACIFDSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Silico Screening Assay: KT1 PH domain small molecule inhibitors were identified using the crystal structure of the AKT1 PH domain bound by PtdIns(1,3,4,5)P4 as descried in Thomas C C, Deak M, Alessi D R, van Aalten D M, High-resolution structure of the pleckstrin homology domain of protein kinase b/AKT bound to phosphatidylinositol (3,4,5)-trisphosphate, Curr Biol 12:1256 (2002), which is hereby incorporated by reference in its entirety, using a pharmacophore query search of the National Cancer Institute database. The high-resolution crystal structure of the isolated PH domain of human AKT1 in complex Ins(1,3,4,5)P4 was utilized to define a pharmacophore pocket for screening using Unity in Sybyl (version 7.2; Tripos Inc., St Louis, Mo.). The pharmacophore pocket included all the residues of the AKT1 crystal structure within 5 Å of the Ins(1,3,4,5)P4 binding site, i.e., Lys14, Arg15, Gly16, Gtu17, Tyr18, Ile19, Lys20, Thr21, Arg23, Pro24, Arg25, Lys39, Pro51, Leu52, Asn53, Asn54, Phe55, Gln79, ile84, Glu85, Arg86 and Phe88, and attributes to various atoms on the ligand and/or protein binding site were assigned. The defined pharmacophore pocket was then used to search virtual chemical databases and candidate compounds were identified. Various docking orientations were analyzed on the basis of FlexX scores, G-score, and X-score.
Measurement: Kd = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 497.92, ALogP 3.44, HBA 9, HBD 1, PSA 146.41, QED 0.41
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: YWVBYQMBZAUQKJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 410.57, ALogP 4.42, HBA 6, HBD 2, PSA 101.05, QED 0.5
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: BYWWNRBKPCPJMG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 409.62, ALogP 5.8, HBA 5, HBD 1, PSA 71.95, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: HDSDUHZGXYSYKW-LREOWRDNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.26, ALogP 3.45, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
InChIKey: HDMQKADUFHATFZ-LZYBPNLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 281.27, ALogP 1.87, HBA 5, HBD 3, PSA 94.28, QED 0.45
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: WBEFUVAYFSOUEA-PQMHYQBVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) after 30 mins by SDS-PAGE analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIKey: WSDPDXBHHQAFEA-JOCHJYFZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator by para-nitroanilide release assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 517.01, ALogP 2.61, HBA 7, HBD 1, PSA 112.81, QED 0.56
Compound (SMILES): O=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WJGVCGYKHQZFKY-GRXQJBFDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by TR-FRET assay
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 566.42, ALogP 1.91, HBA 9, HBD 4, PSA 125.19, QED 0.32
Compound (SMILES): O=C(NC1CCC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PUEDTBNXXLQHND-GRXQJBFDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by TR-FRET assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 566.42, ALogP 2.05, HBA 9, HBD 4, PSA 125.19, QED 0.33
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(CO)c2)c1
InChIKey: CQEKMSRTDPXHST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.41, ALogP 6.51, HBA 3, HBD 1, PSA 42.35, QED 0.42
Compound (SMILES): Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: KMKBEESNZAPKMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 454.57, ALogP 6.79, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-XLIONFOSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. J. Med. Chem., 2009. 52(3): p. 779-97; Ji, H., et al., Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives. J. Med. Chem., 2010. 53(21): p. 7804-24.). Relative enzyme inhibition activity [%] vs. Log (inhibitor concentration [M]) correlation was analyzed by Prism using nonlinear regression method to generate IC50 value. The Ki value was calculated by IC50=Ki(1+[S]/Km).
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O
InChIKey: HFYPTENHTPNXGP-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Binding affinity to LPA5
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 404.33, ALogP 3.89, HBA 6, HBD 1, PSA 127.05, QED 0.39
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCCC3)c12
InChIKey: WLLDZAMGIXUOIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 368.5, ALogP 4.03, HBA 3, HBD 1, PSA 53.17, QED 0.74
Compound (SMILES): O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(F)cc3)CO)CC2)nc1
InChIKey: UOEXMKBLKQPTKA-ZZXKWVIFSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 387.42, ALogP 0.93, HBA 7, HBD 3, PSA 101.82, QED 0.5
Compound (SMILES): O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: MUTBJZVSRNUIHA-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.46, ALogP 1.26, HBA 7, HBD 2, PSA 115.73, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): CC[C@@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QABUURICQJOWID-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]ABP688 from mGluR5 in rat brain cortex
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.87, ALogP 4.59, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIKey: ZIWTXPWHTXLQTF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant truncated PTP1B (unknown origin) using pTyr1146 as substrate assessed as inorganic phosphate level after 20 mins by spectrophotometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 856.63, ALogP 6.06, HBA 8, HBD 10, PSA 289.04, QED 0.06
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: VCFWCXCSQNOFRX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of PTPbeta (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 682.64, ALogP 6.71, HBA 6, HBD 6, PSA 173.98, QED 0.09
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: CMPFTOKTVXYPFY-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 494.56, ALogP 4.3, HBA 8, HBD 4, PSA 157.55, QED 0.26
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1cccnc1
InChIKey: AOLFJVDCFAXDOZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of Tankyrase 1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 307.35, ALogP 1.49, HBA 3, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)CCc1cnccn1
InChIKey: GFHLWWHOLUWZLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of Tankyrase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.37, ALogP 1.28, HBA 4, HBD 1, PSA 75.19, QED 0.92
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1
InChIKey: AQJWACKPYCXBCF-SFHVURJKSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PKGHVSXASWDEEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO-K1 cell membrane in presence of CP55940 by GTP-gamma-S assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 567.45, ALogP 5.14, HBA 5, HBD 2, PSA 101.45, QED 0.34
Compound (SMILES): FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: LFQBDZIKMOOKIP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 508.5, ALogP 4.9, HBA 8, HBD 0, PSA 90.06, QED 0.38
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12
InChIKey: FWGNLCUYKHRQFM-NRFANRHFSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1epsilon transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.5, ALogP 5.14, HBA 5, HBD 2, PSA 89.96, QED 0.38
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 3851 nM (pChEMBL 5.409999847412109)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 17785.5 nM (pChEMBL 4.75)
Descriptors: MW 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CC(C)=CCOc1cc2oc(=O)ccc2cc1O
InChIKey: AWEFUQDNSBBNCR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.26, ALogP 2.84, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1OC
InChIKey: MSFXSDYNQKVMTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 236.22, ALogP 1.82, HBA 5, HBD 0, PSA 57.9, QED 0.76
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
InChIKey: KFLWBZPSJQPRDD-ONEGZZNKSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in LPS stimulated mouse BMDM cells after 15 mins followed by addition of ATP by ELISA analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 193.16, ALogP 1.66, HBA 4, HBD 0, PSA 61.6, QED 0.53
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT-1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): COc1cc2c(cc1O)CN(C)CC2
InChIKey: FELOSQQXIHRUSH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as inhibition of ACh-induced calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: HRJNALBHZAXUKU-OCEACIFDSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Silico Screening Assay: KT1 PH domain small molecule inhibitors were identified using the crystal structure of the AKT1 PH domain bound by PtdIns(1,3,4,5)P4 as descried in Thomas C C, Deak M, Alessi D R, van Aalten D M, High-resolution structure of the pleckstrin homology domain of protein kinase b/AKT bound to phosphatidylinositol (3,4,5)-trisphosphate, Curr Biol 12:1256 (2002), which is hereby incorporated by reference in its entirety, using a pharmacophore query search of the National Cancer Institute database. The high-resolution crystal structure of the isolated PH domain of human AKT1 in complex Ins(1,3,4,5)P4 was utilized to define a pharmacophore pocket for screening using Unity in Sybyl (version 7.2; Tripos Inc., St Louis, Mo.). The pharmacophore pocket included all the residues of the AKT1 crystal structure within 5 Å of the Ins(1,3,4,5)P4 binding site, i.e., Lys14, Arg15, Gly16, Gtu17, Tyr18, Ile19, Lys20, Thr21, Arg23, Pro24, Arg25, Lys39, Pro51, Leu52, Asn53, Asn54, Phe55, Gln79, ile84, Glu85, Arg86 and Phe88, and attributes to various atoms on the ligand and/or protein binding site were assigned. The defined pharmacophore pocket was then used to search virtual chemical databases and candidate compounds were identified. Various docking orientations were analyzed on the basis of FlexX scores, G-score, and X-score.
Measurement: Kd = 31280 nM (pChEMBL 4.5)
Descriptors: MW 497.92, ALogP 3.44, HBA 9, HBD 1, PSA 146.41, QED 0.41
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: YWVBYQMBZAUQKJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Cellular Assay: Inhibition of AKT was measured by Western blots using specific antibodies against phospho-Ser473-AKT in HT-29 lung cancer cells. Inhibition of the phosphorylation of AKT and its downstream targets was measured by Western blotting using rabbit polyclonal antibodies to phospho-Ser473-AKT, phospho-Thr308-AKT, total-AKT, phospho-Ser9-GSK3β, phospho-Ser21-GSK3β, phospho-Ser241-PDK1 and phospho-Thr389p70S6-kinase (New England Biolabs/Cell Signaling Technology Inc.) using β-Actin as a loading control as described in Mol Cancer Ther 7:2621 (2008). Bands corresponding to phospho-Ser473-AKT and total AKT were quantified using Eagle Eye software (BioRad) and Kodak X-Omat™ Blue XB (NEN™, Life Science Products). Cell growth inhibition was determined using a microcytotoxicity assay and apoptosis was measured as described in Mol Cancer Ther 7:2621 (2008).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 410.57, ALogP 4.42, HBA 6, HBD 2, PSA 101.05, QED 0.5
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: BYWWNRBKPCPJMG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 409.62, ALogP 5.8, HBA 5, HBD 1, PSA 71.95, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: HDSDUHZGXYSYKW-LREOWRDNSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.26, ALogP 3.45, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
InChIKey: HDMQKADUFHATFZ-LZYBPNLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.27, ALogP 1.87, HBA 5, HBD 3, PSA 94.28, QED 0.45
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: WBEFUVAYFSOUEA-PQMHYQBVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 in HeLa cells extract incubated for 5 mins followed by substrate addition and measured after 15 mins using Fluor-de-Lys as substrate by spectrofluorometric analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(CO)c2)c1
InChIKey: CQEKMSRTDPXHST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.41, ALogP 6.51, HBA 3, HBD 1, PSA 42.35, QED 0.42
Compound (SMILES): Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: KMKBEESNZAPKMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 454.57, ALogP 6.79, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-XLIONFOSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(F)cc3)CO)CC2)nc1
InChIKey: UOEXMKBLKQPTKA-ZZXKWVIFSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 387.42, ALogP 0.93, HBA 7, HBD 3, PSA 101.82, QED 0.5
Compound (SMILES): O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: MUTBJZVSRNUIHA-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 413.46, ALogP 1.26, HBA 7, HBD 2, PSA 115.73, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3348 nM (pChEMBL 5.46999979019165)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): CC[C@@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QABUURICQJOWID-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]ABP688 from human recombinant mGluR5 expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 358.87, ALogP 4.59, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIKey: ZIWTXPWHTXLQTF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant full length PTP1B (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 856.63, ALogP 6.06, HBA 8, HBD 10, PSA 289.04, QED 0.06
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: VCFWCXCSQNOFRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 682.64, ALogP 6.71, HBA 6, HBD 6, PSA 173.98, QED 0.09
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1
InChIKey: AQJWACKPYCXBCF-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human P38alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PKGHVSXASWDEEF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 567.45, ALogP 5.14, HBA 5, HBD 2, PSA 101.45, QED 0.34
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12
InChIKey: FWGNLCUYKHRQFM-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human P38alpha transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 5.14, HBA 5, HBD 2, PSA 89.96, QED 0.38
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CC(C)=CCOc1cc2oc(=O)ccc2cc1O
InChIKey: AWEFUQDNSBBNCR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.26, ALogP 2.84, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
InChIKey: KFLWBZPSJQPRDD-ONEGZZNKSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 193.16, ALogP 1.66, HBA 4, HBD 0, PSA 61.6, QED 0.53
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal GST-tagged SIRT1 (193 to 741 residues) using human p53 derived peptides as substrate incubated for 45 mins by fluorescence assay
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): COc1cc2c(cc1O)CN(C)CC2
InChIKey: FELOSQQXIHRUSH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73