lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)N3CCCC3)CC2)CCc2ccc(Cl)cc21
InChIKey: ORDRIDLDACAQJO-IPJJNNNSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 418.03, ALogP 5.06, HBA 2, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): COc1ccc2cc(C(=O)NCCN(C)C)oc2c1.CS(=O)(=O)O
InChIKey: QYDNZUNQDSSNPX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 5 mins followed by NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 1.73, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: DIMYRBAELOETSV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 512.57, ALogP 5.81, HBA 7, HBD 3, PSA 125.13, QED 0.27
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4cc(OC)ccc4n3)C2)cc1
InChIKey: YUBUDGLTAQSHRH-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 431.5, ALogP 3.48, HBA 6, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1cccnc1
InChIKey: CBTXPFCDBMXHRU-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in baculovirus infected Hi-5 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 374.38, ALogP 2.95, HBA 8, HBD 2, PSA 117.81, QED 0.56
Compound (SMILES): Cc1cc(N2C(=O)c3cccc(Cl)c3C2=O)c(F)cc1NC(=O)c1occc1C
InChIKey: WDSSTGDHZQHXBN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of human mGluR7 in presence of EC20 concentration of L-AP4 by calcium mobilization assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 412.8, ALogP 4.74, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(F)c2)cc1
InChIKey: ODKHJVBQRWOSHU-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused with EA-tagged beta-arrestin expressed in human HEK293 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 509.62, ALogP 6.55, HBA 3, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cccc(F)n3c2=O)cc1
InChIKey: MREMNGHSERFKRN-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 328.35, ALogP 1.82, HBA 5, HBD 1, PSA 68.4, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)on2)ccc1Nc1ncnc2c1OCCN2
InChIKey: NDSWVFLWLKSVRR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET using KKKSPGEYVNIEFG as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.48, ALogP 4.26, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CN1CCC[C@H]1CNC(=O)c1cc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)cs1
InChIKey: ICEHLXOJLXPHOH-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 458.98, ALogP 4.06, HBA 6, HBD 3, PSA 91.29, QED 0.52
Compound (SMILES): Cc1ccc(Nc2cc(N3CCC[C@@H](N)C3)nc3ccnn23)c(N)c1
InChIKey: LYBROCKKOHOBBQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.43, ALogP 2.29, HBA 7, HBD 3, PSA 97.5, QED 0.63
Compound (SMILES): C[C@]1(O)CC[C@H](c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c32)CC1
InChIKey: UWGQTQNIPQDTSH-YWTKSJFSSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.54, ALogP 5.22, HBA 5, HBD 4, PSA 85.86, QED 0.42
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)C(C)CC2(C)C
InChIKey: NONHWESJQFIAJQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.61, ALogP 5.45, HBA 9, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): COc1cccc(-c2cnc3c(c2)C=CS(=O)(=O)O3)c1
InChIKey: KXASSMVTZKGURM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 137.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 289.31, ALogP 2.45, HBA 5, HBD 0, PSA 65.49, QED 0.79
Compound (SMILES): CCCCCN(CCCCC)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O
InChIKey: DFZMJDOPWZIKHC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 524.64, ALogP 5.84, HBA 5, HBD 4, PSA 114.53, QED 0.2
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)nc45)cc23)CC1
InChIKey: XATNVPHIMYUYMR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 523.65, ALogP 4.69, HBA 7, HBD 3, PSA 118.72, QED 0.31
Compound (SMILES): C[C@H](CN1CCC[C@@H]1C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: DBWSFWPXCPNWRZ-NEPJUHHUSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.39, ALogP 3.36, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2
InChIKey: OOWMYUXZLGOTTK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 2.72, HBA 8, HBD 1, PSA 83.21, QED 0.76
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2C1=O
InChIKey: SJQGLRPDBHCHCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured after 15 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 2.91, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): Cc1cc(F)ccc1-c1cnc2[nH]nc(C(=O)c3cccc(NS(C)(=O)=O)c3F)c2c1
InChIKey: MAPNRUFOUKOFTR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 442.45, ALogP 3.81, HBA 5, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCc1cc(O)cc(OC)c1O
InChIKey: DGYWHJGJQUGSBA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in LTB4 level using 800 uM arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by ELISA
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 322.49, ALogP 5.96, HBA 3, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: CWXBESRGEPLREF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 577.76, ALogP 5.93, HBA 9, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: AVIWDYSJSPOOAR-CABCVRRESA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 activation measured after 6 hrs followed by Caspase-glo reagent based assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.95, ALogP 3.81, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc(C#N)cc5)cc4)C3=O)cc2)CC1
InChIKey: HACZQYUWEAIJNO-ANYBSYGZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by TR-FRET assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 554.67, ALogP 5.61, HBA 8, HBD 0, PSA 86.11, QED 0.25
Compound (SMILES): CCC(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIKey: OEHZXWKNBGJHOZ-DOTOQJQBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay C: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phospho Tyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity. Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10) compound concentrations.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 569.56, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.32
Compound (SMILES): CCSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: UJBQYYTUWOLPJN-VWLOTQADSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 569.76, ALogP 6.87, HBA 6, HBD 3, PSA 99.77, QED 0.11
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(Cl)s1
InChIKey: VTQVJOQTJIYQIX-LFYBBSHMSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 299.69, ALogP 2.67, HBA 6, HBD 1, PSA 97.74, QED 0.53
Compound (SMILES): CCO[C@@H]1CCCC[C@@H]1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C
InChIKey: VQLWIRLELDNISR-OXJNMPFZSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant human ERK5 using myelin basic protein as substrate by [gamm33P]ATP based HotSpot radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.2, HBA 5, HBD 1, PSA 57.7, QED 0.86
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccc(N(C)C)cc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: VUZGGQLEFRAGSK-RVKOZSAISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 4a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.0108 nM (pChEMBL 10.970000267028809)
Descriptors: MW 864.02, ALogP 6.74, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCC(=O)NO)[nH]c2c1=O
InChIKey: JETVWIPZDARZAN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 502.57, ALogP 4.51, HBA 6, HBD 4, PSA 125.45, QED 0.14
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)c(C)c1
InChIKey: SNEOQNDRTVGPGR-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.39, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OCC1CCCC1
InChIKey: GNTWTJDFEZEVNN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 548.62, ALogP 7.67, HBA 7, HBD 2, PSA 107.74, QED 0.23
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(O)cc13)C(=O)N2
InChIKey: JNYJJXLTWZLGQH-IUXPMGMMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 9.17 nM (pChEMBL 8.039999961853027)
Descriptors: MW 397.46, ALogP 2.63, HBA 5, HBD 2, PSA 91.64, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(Oc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: ISZZQXCPQRACKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H] 25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromotography. 15 ug/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat# G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer).
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.5, ALogP 7.47, HBA 3, HBD 0, PSA 43.37, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4Cl)cc3CC2C)cc1
InChIKey: RGNMJPRQSRKZJG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 470.98, ALogP 4.42, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: HAEMGKCRROSTPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 342.37, ALogP 2.76, HBA 5, HBD 0, PSA 81.42, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5cc(C)cc(C)c5)ccc34)CC2)cc1
InChIKey: BHVGUGCVQBDQEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 484.6, ALogP 5.32, HBA 6, HBD 0, PSA 55.15, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ITPPDQYGYUOOQI-XDJXUSIBSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production by pCRE beta-galactosidase reporter assay
Measurement: EC50 = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 5272.23
Compound (SMILES): C#CCN1CCCC(OC(=O)Nc2ccc(C(C)C)cc2)C1
InChIKey: NXEDABWVGUNSPQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.4, ALogP 3.46, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cnccn3)ccc12
InChIKey: SOEGPCFMFUKWHZ-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.45, ALogP 4.26, HBA 6, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: TUKIJBHFTCNUJJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 363.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 559.55, ALogP 5.32, HBA 5, HBD 4, PSA 122.01, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccccn3)CC2)cc1
InChIKey: PKTCOJHXWGJWKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 by stopped-flow CO2 hydration assay
Measurement: Ki = 271.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.48, ALogP 0.17, HBA 6, HBD 2, PSA 108.63, QED 0.73
Compound (SMILES): Cc1n[nH]c2cc(F)c(-c3cncc(CN4CCCCC4)n3)cc12
InChIKey: FPZYSEAMWBHHON-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 325.39, ALogP 3.45, HBA 4, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): COc1ncc(-c2nc3c(N4CCOCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: DOBMLLWIKWJZDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged PI3Kdelta expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.54, ALogP 3.07, HBA 10, HBD 1, PSA 119.43, QED 0.41
Compound (SMILES): CC(C)=C1C(=O)Nc2ccc(NS(=O)(=O)c3ccccc3Br)cc21
InChIKey: LVOINJWONMUWBO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.29, ALogP 4, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): COc1ccc2occ(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c(=O)c2c1
InChIKey: USQSMKRDPJTQEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated with enzyme for 15 mins followed incubation with substrate for 20 mins by Amplex red reagent based fluorescence based analysis
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.51, ALogP 3.83, HBA 5, HBD 1, PSA 71.78, QED 0.63
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(Cl)s6)cncc5[nH]4)c3n2)c1)C1CCC1
InChIKey: SLKLEVSPKFMPAX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 527.01, ALogP 6.08, HBA 7, HBD 3, PSA 125.13, QED 0.25
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)-c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: KLHJYHRTDPBXQV-KBKLQMCYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin)incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 594.78, ALogP 5.4, HBA 8, HBD 2, PSA 127.35, QED 0.2
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(CC#N)C3)nc1-c1cnn(C(C)C)c1
InChIKey: YBNNEVCRUSEFPL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 387.49, ALogP 3.85, HBA 7, HBD 1, PSA 82.66, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: JOEKYLVFVRSGPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 342.31, ALogP -1.04, HBA 6, HBD 3, PSA 144.12, QED 0.65
Compound (SMILES): COc1cccc2nn(CC(=O)N[C@@H](C)c3ccc(C)cc3)c(=O)n12
InChIKey: SRCJAOTWDJAGBH-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 340.38, ALogP 1.69, HBA 6, HBD 1, PSA 77.63, QED 0.77
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: IXFGEDLOELTAGL-JPCUSUTFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.61, ALogP 2.94, HBA 6, HBD 3, PSA 111.99, QED 0.52
Compound (SMILES): Cc1ccncc1-c1cnc2[nH]nc(-c3cc4c(-c5cccnc5)cncc4[nH]3)c2c1
InChIKey: CRPPXEXCBQZNPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 403.45, ALogP 4.93, HBA 5, HBD 2, PSA 96.03, QED 0.44
Compound (SMILES): CC(O)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: BDAPTFBNJVNHOV-ABLWVSNPSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.43, ALogP 2.84, HBA 5, HBD 4, PSA 85.86, QED 0.59
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2cc(Br)ccc2c1=O
InChIKey: JXKJBFMGHWWKLD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated with enzyme for 15 mins followed incubation with substrate for 20 mins by Amplex red reagent based fluorescence based analysis
Measurement: IC50 = 29460 nM (pChEMBL 4.53000020980835)
Descriptors: MW 469.38, ALogP 4.59, HBA 4, HBD 1, PSA 62.55, QED 0.57
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)ccc32)cc1
InChIKey: CUDOVIRTPQEIRT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrobenzaldehyde as substrate
Measurement: IC50 = 2855 nM (pChEMBL 5.539999961853027)
Descriptors: MW 343.38, ALogP 2.68, HBA 4, HBD 2, PSA 87.25, QED 0.51
Compound (SMILES): Fc1ccc(Nc2cc(N3CCNCC3)nc3ccnn23)c(F)c1
InChIKey: MNDIGLWZTRGJBF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.34, ALogP 2.16, HBA 6, HBD 2, PSA 57.49, QED 0.77
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: OAPINTTTYXBPJU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 669.9, ALogP 6.76, HBA 9, HBD 4, PSA 130.16, QED 0.09
Compound (SMILES): CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1
InChIKey: XKLPRHHLSQBUIC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 607.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 471.6, ALogP 6.57, HBA 4, HBD 2, PSA 78.45, QED 0.29
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2c(C)cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.Cl.Cl
InChIKey: HMGVMSWCIVFUHP-GDJWANQJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 800.96, ALogP 6.27, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: BMHOPYDAWFKHEW-OALUTQOASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin (unknown origin) expressed in human SW480 cells transfected with human beta3 assessed as inhibition of cell adhesion to fibrinogen incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 559.61, ALogP -0.74, HBA 7, HBD 7, PSA 223.88, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCN2CCCC2)cc1)c1c(O)cc(OCCCCN2CCCC2)cc1O
InChIKey: QOSSCOVDLSVVJA-SDNWHVSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 522.69, ALogP 5.5, HBA 7, HBD 2, PSA 82.47, QED 0.18
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
InChIKey: WZJWUJYTVZDYAZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full-length PPARgamma (unknown origin) expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 5.34, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): Nc1nn2c(-c3ccc(Cl)cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: ANPPRZRKIIVFGL-WCWDXBQESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 427.88, ALogP 3.69, HBA 8, HBD 2, PSA 141.09, QED 0.48
Compound (SMILES): Fc1cccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1
InChIKey: GKNSBZOTFOXLBF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 525.54, ALogP 6.21, HBA 5, HBD 2, PSA 86.38, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CNC(=O)c3sc4ccccc4c3OCc3ccccc3)c2)cc1
InChIKey: GBYDQEZCUIQYPA-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 522.63, ALogP 6.67, HBA 5, HBD 2, PSA 76.66, QED 0.23
Compound (SMILES): O=C(c1ccc(Cc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
InChIKey: WXGIEJRIHVXHRR-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells using [3H]2-OG as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.48, ALogP 4.86, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(OCCCCN3CCC(Cc4ccccc4)CC3)cc2)Oc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)cc(O)c21
InChIKey: SOHPLFZBNPLYPB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 730.99, ALogP 9.33, HBA 7, HBD 1, PSA 71.47, QED 0.11
Compound (SMILES): Cc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(F)cc1
InChIKey: ZGPJDLWDSKSSOK-SRZZPIQSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow carbon dioxide hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 362.37, ALogP 3.38, HBA 7, HBD 1, PSA 81.12, QED 0.34
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3ccccc3O)nc(-c3ccccc3)n2)cc1
InChIKey: YNKPNPQRZWSNLA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 379.42, ALogP 5.21, HBA 6, HBD 3, PSA 93.86, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12
InChIKey: YHVHYWYQEFELOW-HZCBDIJESA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human full length recombinant YES using poly(Glu,Tyr)4:1 as substrate incubated for 40 mins in presence of [gamma33P-ATP] by radiometric scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 548.57, ALogP 5.17, HBA 7, HBD 3, PSA 118.95, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1Cl
InChIKey: ONRGJWZQIHEWQH-MRXNPFEDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.89, ALogP 3.73, HBA 5, HBD 2, PSA 87.22, QED 0.61
Compound (SMILES): c1ncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)cncc5[nH]4)c3c2)cc1CN1CCCC1
InChIKey: LLXFEEKGZPUHDK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 477.62, ALogP 5.75, HBA 5, HBD 2, PSA 76.73, QED 0.34
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(C)(=O)=O)cc4)cc23)c1F
InChIKey: OJSQNPVOVGHDGQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 534.57, ALogP 3.69, HBA 7, HBD 2, PSA 138.95, QED 0.33
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: AMNFQPNPGQJGOD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using RHK-K(Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 2209 nM (pChEMBL 5.659999847412109)
Descriptors: MW 469.54, ALogP 3.77, HBA 6, HBD 5, PSA 139.2, QED 0.22
Compound (SMILES): C=Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: APJGSHNZRJYNOB-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.41, ALogP 3.43, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIKey: PLSJPAJKYULYEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 549.63, ALogP 5.45, HBA 6, HBD 4, PSA 131.24, QED 0.14
Compound (SMILES): CN(C)CCOc1ccc(-c2cc(=O)c3c(O)cc(OCCCCCC(=O)NO)cc3o2)cc1.Cl
InChIKey: HDHBTUFDSFLMOP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal GST-tagged full length HDAC-3 expressed in baculovirus infected in Sf9 cells using Boc-Lys (q-Ac)-AMC as substrate incubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 79.21 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.52, ALogP 3.55, HBA 8, HBD 3, PSA 121.47, QED 0.21
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1
InChIKey: VOIWMCKLADJVNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5HT2A receptor measured after 20 mins by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.49, ALogP 5.78, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4c3OCCN4)c2)no1
InChIKey: FBWJJQJEQGOXKO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET using KKKSPGEYVNIEFG as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 409.45, ALogP 3.95, HBA 8, HBD 4, PSA 126.23, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)c(OC)c1
InChIKey: DKBFZCFKFJJGHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydrase assay
Measurement: Ki = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 361.38, ALogP 2.07, HBA 7, HBD 1, PSA 117.54, QED 0.74
Compound (SMILES): Nc1ccccc1NC(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: BAYPVMBUXFMRNT-HZHRSRAPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.28, ALogP 2.25, HBA 6, HBD 5, PSA 137.04, QED 0.2
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CNCCC(=O)O)c2ccccc12
InChIKey: VSIIPXVABDRONW-WGSAOQKQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to recombinant human S1P1 receptor expressed in Chem-1 cell membrane by 33P-SIP binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.56, ALogP 5.7, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): O=S1(=O)C=Cc2cccnc2O1
InChIKey: YWFTXZLJLGZWAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 183.19, ALogP 0.77, HBA 4, HBD 0, PSA 56.26, QED 0.56
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2Cl)c1Cl
InChIKey: QYCFHBDOJSLVRL-DGCLKSJQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 439.37, ALogP 4.87, HBA 7, HBD 3, PSA 93.29, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: TZKOWTJXSWSPFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 2.03, HBA 6, HBD 1, PSA 70.59, QED 0.77
Compound (SMILES): OC(CNC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
InChIKey: GHMRSCYBFHYOPJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 496.67, ALogP 5.45, HBA 4, HBD 2, PSA 35.5, QED 0.37
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(Cl)cn3)oc12
InChIKey: MVECGIRDEOUDKZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 208.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 397.81, ALogP 4.69, HBA 6, HBD 0, PSA 70.79, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.Cl
InChIKey: FZPVYWKWFZZYRV-APTPAJQOSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 transfected in HEK293 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 4 mins by TopCount scintillation counting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.45, ALogP 1.57, HBA 7, HBD 3, PSA 148.92, QED 0.49
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIKey: PVLXFMAKABZOPF-YVLRYLSESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 864.06, ALogP 2.96, HBA 13, HBD 2, PSA 176.11, QED 0.27
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(Cl)ccn3)oc12
InChIKey: SBJLUOMJLKMCLH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.81, ALogP 4.69, HBA 6, HBD 0, PSA 70.79, QED 0.47
Compound (SMILES): O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)C1(O)O
InChIKey: ZTTWUCSGHUBHMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.73, ALogP 2.8, HBA 4, HBD 2, PSA 74.6, QED 0.25
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2ccccn2)cc1
InChIKey: HTRWIOXPFBBBCH-CCVNUDIWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged human recombinant PI3Kgamma catalytic domain (468 to 1203 residues) expressed in insect cells using PIP2 peptide as substrate incubated for 1 hr in presence ATP by ADP-Glo Kinase Assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 499.56, ALogP 3.46, HBA 9, HBD 3, PSA 144.21, QED 0.27
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2ccc(OCCCCCN3CCCCC3)cc12
InChIKey: AQIRLJIMBMOXCB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 399.92, ALogP 5.63, HBA 4, HBD 0, PSA 42.68, QED 0.38