lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: SLEWGGZPOQNVSU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Binding affinity to MAP2K2 in SILAC-labeled human MDA-MB-231 cells lysate by mass spectrometry based kinAffinity assay
Measurement: Kd = 6917 nM (pChEMBL 5.159999847412109)
Descriptors: MW 616.66, ALogP 5.27, HBA 8, HBD 1, PSA 93.23, QED 0.23
Compound (SMILES): CCCCCCCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIKey: MKWUSACFWOLBRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.52, ALogP 5.24, HBA 2, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2nnc(C)o2)c1OC
InChIKey: IEGZNNZXOAPGCX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.47, ALogP 4.14, HBA 9, HBD 3, PSA 127.09, QED 0.37
Compound (SMILES): CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2cccc(F)c12
InChIKey: CCLUQQJLBVGECO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 442.46, ALogP 3.21, HBA 8, HBD 3, PSA 142.5, QED 0.43
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCCC1
InChIKey: VPTXDMQKJHWYPV-VWLOTQADSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 479.75, ALogP 3.23, HBA 5, HBD 5, PSA 108.28, QED 0.16
Compound (SMILES): CCc1cccc(NC(=O)CN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIKey: MJNKHSYDQLOGOJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.87, ALogP 3.06, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): O[C@@H](C[C@@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-RYPCIWMOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@H](F)C(=O)O)c3)CC2)c1
InChIKey: YURMBFWELBCIAZ-SEMUBUJISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 444.52, ALogP 6.1, HBA 3, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccc(Cl)cc1
InChIKey: SREIDIAHTOLYMI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human NPP2 expressed in African green monkey COS7 cell membranes pre-incubated for 5 mins before pNP-TMP substrate addition and further incubated for 35 mins by colorimetric method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 455.84, ALogP 5.38, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: WVTVLUWYWYNJRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.45, ALogP 0.2, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(=O)N4CCC4)c3c2)ccc1F
InChIKey: DAUFBMVIIOKPFE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.37, ALogP 3.38, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HIPDWEBSJISFKV-MESOVNGESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 3720.19
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIKey: MQUWFQFCRFIPQJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.57, ALogP 3.97, HBA 10, HBD 2, PSA 127.58, QED 0.22
Compound (SMILES): O=C(CCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO
InChIKey: PCCXLPHXFBWWQW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus infected Sf6 insect cells using tertbutyloxycarbonyl (Boc)-(Ac)-Lys-7-amino-4-methylcoumarin as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 308.32, ALogP -0.25, HBA 5, HBD 5, PSA 119.56, QED 0.23
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccs1
InChIKey: BJJOAJSCOVTVOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 4.36, HBA 5, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): O=S1(=O)N(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CCN1CCN1CCOCC1
InChIKey: WFLHTSBRAXUAJW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in HEK293 cells assessed as N-formylkynurenine formation by measuring kynurenine level incubated for 12 hrs by microplate reader analysis
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 577.44, ALogP 0.83, HBA 10, HBD 3, PSA 148.66, QED 0.17
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]2CCC[C@@H]3CCCC[C@@H]32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: IJXUVRJYZJRYCL-DQBSYSHOSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F
InChIKey: FMUGAZVOOIUFAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to DNA-tagged BRAF (unknown origin) by KINOMEscan assay
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1001.08
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNCc1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
InChIKey: WSLFUAWAUHIFMR-VUHWMDJISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 domain (253 to 347 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs by DELFIA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 591.68, ALogP 1.46, HBA 7, HBD 4, PSA 136.71, QED 0.29
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2)C1C1CCCCC1
InChIKey: AUWLMSMNUGBJKE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 333.82, ALogP 4.04, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): Cn1cc(C(F)(F)F)nc1-c1ccc(OC[C@@H](O)CNCCOc2ccc(OCCSSCCN)c(C(N)=O)c2)cc1
InChIKey: VFIGQPOLOHYAJG-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 adrenoceptor expressed in HEK293T cell membranes
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 629.73, ALogP 3.33, HBA 11, HBD 4, PSA 146.88, QED 0.12
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: CVJIYUZYANCKIV-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac pre-incubated for 10 mins before NADPH addition and measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.43, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): Cc1nn(C)cc1-c1ccc2nc(C(=O)N[C@@H]3CCN(C#N)C3)cn2c1
InChIKey: IYBSDASRAHMSFO-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.4, ALogP 1.33, HBA 7, HBD 1, PSA 91.25, QED 0.72
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)N(C)C(=O)OC(C)(C)C
InChIKey: YYUBLANOTUPTEL-PZUNEJSGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 819.82, ALogP 3.22, HBA 13, HBD 6, PSA 297.72, QED 0.04
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(OCC(=O)O)c3)cc12
InChIKey: PAYWDUGQKGTLOV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 562.62, ALogP 6.07, HBA 5, HBD 3, PSA 117.86, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CSCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: MDUABOARCMGQPP-DCDCRCPPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2449.87
Compound (SMILES): O=c1cc(-c2ccccc2)[s+]([O-])[nH]1
InChIKey: ACHAHAOAGDMQSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.23, ALogP 1.77, HBA 2, HBD 1, PSA 55.92, QED 0.7
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: BYXRGRXAPMVBBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 445.57, ALogP 2.91, HBA 6, HBD 2, PSA 76.63, QED 0.39
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1cccc(Cc2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: WAEPUQZVXVIFRV-ZDGKEXRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-diprenorphine from rat delta-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.57, ALogP 4.74, HBA 3, HBD 3, PSA 75.35, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCC#Cc2cnc(OC[C@@H]3CCC(=O)N3)c3cc(OC)c(C(N)=O)cc23)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
InChIKey: OGZACTPFSVITBX-IHPDELBNSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Binding affinity to human IRK1 using myelin basic protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 995.19, ALogP 2.74, HBA 13, HBD 6, PSA 250.87, QED 0.06
Compound (SMILES): C=CCn1cc(-c2nc3ccccc3nc2Cl)c2ccccc21
InChIKey: XKMGPNGFOYHLEF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) using cAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated for 1 hr by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: IC50 = 22040 nM (pChEMBL 4.659999847412109)
Descriptors: MW 319.8, ALogP 5.09, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2ccc(Nc3cc(=O)n(O)c(=O)n3C)cc2)c1
InChIKey: URFLBHBNGPKSSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): Cc1ccc2oc(=O)c(-c3nc4cnccc4[nH]3)cc2c1
InChIKey: AFTXOIIKGOXDOT-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 in human SMCC7721 cells assessed as decrease in cell proliferation measured after 72 hrs by CellTiter 96 AQueous one solution cell proliferation assay
Measurement: IC50 = 10180 nM (pChEMBL 4.989999771118164)
Descriptors: MW 277.28, ALogP 3.04, HBA 4, HBD 1, PSA 71.78, QED 0.54
Compound (SMILES): c1ccc(CNc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1
InChIKey: GJBKZCGBJFTELM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged full length human TrkA expressed in U2OS cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition and measured by chemiluminescence method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 384.49, ALogP 3.65, HBA 5, HBD 3, PSA 68.87, QED 0.49
Compound (SMILES): N=C1NC(=O)/C(=C/c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)S1
InChIKey: JVAKUCDDWXWGQY-MLPAPPSSSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.34, ALogP 3.79, HBA 5, HBD 2, PSA 75.07, QED 0.81
Compound (SMILES): CC1CCc2cc(F)cc3c(O)c(C(=O)NCc4cccnc4)c(=O)n1c23
InChIKey: AIYVCKRQIPKGLQ-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells harboring NFkB promoter-driven secreted alkaline phosphatase assessed as induction of NFkB after 12 hrs by spectrophotometric assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.38, ALogP 2.68, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCC(F)(F)CC2
InChIKey: KQYDNWCBVYLWOX-HXUWFJFHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 497.52, ALogP 4.65, HBA 7, HBD 2, PSA 102.49, QED 0.58
Compound (SMILES): Oc1ccccc1C1CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1
InChIKey: SBNQWXPTENPAGN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 21640 nM (pChEMBL 4.670000076293945)
Descriptors: MW 397.5, ALogP 5.87, HBA 5, HBD 1, PSA 48.72, QED 0.47
Compound (SMILES): Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N\OCc1ccccc1
InChIKey: JOCMZOPRZSOYRO-XWJPGZQWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 521.36, ALogP -0.82, HBA 11, HBD 5, PSA 202.27, QED 0.2
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1cccc(C(=O)NO)c1
InChIKey: LGHRKHOWKACVAQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.59, ALogP 3.95, HBA 7, HBD 3, PSA 107.55, QED 0.29
Compound (SMILES): CC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: NRSAJBQFQKNURU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 482.61, ALogP 2.01, HBA 10, HBD 1, PSA 113.6, QED 0.58
Compound (SMILES): Cl.Clc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1
InChIKey: JDGKIDASPZLAPL-DCJTZURGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 509.01, ALogP 6.37, HBA 7, HBD 1, PSA 77.22, QED 0.2
Compound (SMILES): O=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1[C@H]1CCCCN1C2=O
InChIKey: BNBWNJAILLASJW-SSEXGKCCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using BTCh as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by Ellman's method
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 613.73, ALogP 6.2, HBA 8, HBD 3, PSA 129.96, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: UTLDGPSWIIPYAV-OXKFZQLCSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.312 nM (pChEMBL 8.880000114440918)
Descriptors: MW 3780.3
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3ccc(Cl)cc3)C2)C1
InChIKey: ZSPMQFBHTJEIDE-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 304.78, ALogP 2, HBA 3, HBD 1, PSA 59.37, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccc(F)cc2)cc1
InChIKey: DMELPKKHDKICRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.53, ALogP 2.51, HBA 6, HBD 1, PSA 98.29, QED 0.66
Compound (SMILES): C[C@H](NC(=O)c1nc(-c2ncc(-c3ccc(F)cc3)s2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIKey: DIKSIIHTWNLXJQ-ZDUSSCGKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6/GST-tagged human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 508.6, ALogP 5.56, HBA 7, HBD 3, PSA 104.21, QED 0.22
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2c(F)cccc2CN2CCC2)cc1F
InChIKey: ZKBINYGXHLBBGG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR in human DPX2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 484.98, ALogP 4.69, HBA 6, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): C#CCN1CCC(/C=C\c2ccc(F)cc2Cl)CC1
InChIKey: BZQYNPRVWNVUGR-ARJAWSKDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 53000.5 nM (pChEMBL 4.28000020980835)
Descriptors: MW 277.77, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(CN4CCC(CO)CC4)c3)cc2oc1=O
InChIKey: AJYQNGRAUDTCMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 407.51, ALogP 4.19, HBA 5, HBD 1, PSA 62.91, QED 0.62
Compound (SMILES): COCCNC(=N)NCCC[C@H](N)C(=O)NS(C)(=O)=O
InChIKey: HXDQLJWDFPZZSF-QMMMGPOBSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in HEK293 cells using ADMA as substrate preincubated for 5 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 309.39, ALogP -2.07, HBA 6, HBD 5, PSA 146.4, QED 0.19
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)CN(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: ATAIPKPFGSBXMK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (E352 to M457 residues) (unknown origin) by Alexa-647 conjugated probe based TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.49, ALogP 4.01, HBA 5, HBD 1, PSA 75.17, QED 0.51
Compound (SMILES): O=c1cc(NCCc2ccc(Br)cc2)[nH]c(=O)[nH]1
InChIKey: XGNIAOMGYRRHNY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cells assessed as beta-arrestin 2 recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 310.15, ALogP 1.48, HBA 3, HBD 3, PSA 77.75, QED 0.8
Compound (SMILES): CC(=O)N(CCc1cc2c(=O)[nH]c(N)nc2[nH]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UPENPAQNDNZZTP-INIZCTEOSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue fluorescence analysis
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 484.47, ALogP 0.48, HBA 7, HBD 6, PSA 211.57, QED 0.24
Compound (SMILES): O=C(CN1C(=O)NC(CCc2ccccc2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: IBZFGHOJRLEBHD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 519.02, ALogP 3.01, HBA 5, HBD 2, PSA 115.89, QED 0.52
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HISUMFOKDSLLMT-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 454.58, ALogP 1.68, HBA 7, HBD 3, PSA 124.16, QED 0.5
Compound (SMILES): Cc1cc(-c2noc(=O)[nH]2)ccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1
InChIKey: LUIZNWALJWPSKU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 329.27, ALogP 1.1, HBA 6, HBD 4, PSA 149.28, QED 0.56
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1
InChIKey: ZUACSFKLZDKSNQ-DCJTZURGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 553.65, ALogP 4.37, HBA 9, HBD 2, PSA 137.38, QED 0.22
Compound (SMILES): Cn1ccc2cc(CC(=O)Nc3ccc(-n4c5c(c6ncnc(N)c64)COC5)cc3)ccc21
InChIKey: OCBQVPVZLNJXNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 438.49, ALogP 3.71, HBA 7, HBD 2, PSA 99.99, QED 0.45
Compound (SMILES): Fc1ccc(C2C=C(c3cccc4ccccc34)Nc3nncn32)cc1
InChIKey: MZJCAWCKWVXSLO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman method
Measurement: IC50 = 39030 nM (pChEMBL 4.409999847412109)
Descriptors: MW 342.38, ALogP 4.63, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc4ncoc34)[C@@H](C)CC[C@]12C
InChIKey: SFEGWKZXGMFLMU-SFPRVHAESA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.48, ALogP 5.87, HBA 3, HBD 1, PSA 46.26, QED 0.7
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)CCCc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: TZQOMXRPJOCMPP-BYQQZPSGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 785.95, ALogP 2.57, HBA 8, HBD 7, PSA 201.85, QED 0.1
Compound (SMILES): O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccc(F)cc1
InChIKey: DRRDAMMEPGJVDD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.5, ALogP 5.49, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1C
InChIKey: ARNPIZOBSQZUQN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.57, ALogP 4.41, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): O=C1CCC2Cc3cc(CO)c(CO)cc3CN12
InChIKey: AKEFIEHUIVCTTD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of N-terminal GST-tagged recombinant human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells assessed as reduction in NADPH production using S-tetralol as substrate in presence of NADP+ by fluorimetry assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 247.29, ALogP 0.72, HBA 3, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncn3c2CCc2cc(C(F)(F)F)ccc2-3)n1
InChIKey: SGRDMAABBSGQMJ-IFXJQAMLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.5, ALogP 4.93, HBA 7, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): CCN1C(=O)C[C@@H](C(=O)OC)[C@@H]1c1ccc(S(N)(=O)=O)cc1
InChIKey: LTVLMZQCEKUIQB-YPMHNXCESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 326.37, ALogP 0.42, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): COc1ncc(-c2cc3c(c(OCC4CCCN(C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: UKXJNVSJDLWZRI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.56, ALogP 2.88, HBA 7, HBD 1, PSA 89.99, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(C(=O)N(C)[C@@H]3CCN(C#N)C3)[nH]c2c1
InChIKey: IJTONWPTRNPZBZ-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.41, ALogP 2.46, HBA 6, HBD 1, PSA 102.05, QED 0.72
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5cc(F)ccc45)C(=O)NC3=O)c2)CC1
InChIKey: KYSYXNYZPMZKAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 512.46, ALogP 3.73, HBA 4, HBD 2, PSA 85.51, QED 0.32
Compound (SMILES): O=C(CN1CCN(CC(=O)Nc2n[nH]c3ncccc23)CC1)Nc1n[nH]c2ncccc12
InChIKey: KPEOGOPVKUTIJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.46, ALogP 0.42, HBA 8, HBD 4, PSA 147.82, QED 0.34
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccc(F)cc5)c5n(c4=O)CCCC5)C3)c2c1
InChIKey: BXKLZDDEFHPSHI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 544.67, ALogP 5.3, HBA 6, HBD 1, PSA 72.26, QED 0.31
Compound (SMILES): COc1cc(OC)cc(Sc2ccc(C(c3ccccc3)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)c1
InChIKey: LMYZUTDXGMIODL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal His6 tagged human sirtuin 2 (25 to 389 residues) using Cbz-Lys(acetyl)-AMC as substrate after 4 hrs in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 525.64, ALogP 4.98, HBA 10, HBD 2, PSA 125.3, QED 0.29
Compound (SMILES): Clc1ccccc1-c1n[nH]c(Cc2ccccc2)n1
InChIKey: OBYJDAHTJUNYFJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 269.74, ALogP 3.72, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Cc1nc(NC(C)(C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: NLNQWQNBHXXOOB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 352.83, ALogP 4.1, HBA 4, HBD 2, PSA 81.57, QED 0.74
Compound (SMILES): c1ccc(-c2cc(-c3cccc4ccccc34)nc3nncn23)cc1
InChIKey: IMTJKAWFONNFRX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Ache using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman method
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 322.37, ALogP 4.61, HBA 4, HBD 0, PSA 43.08, QED 0.48
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(CCNCc2nc3ccccc3[nH]2)sc1C(F)(F)F
InChIKey: XAZDDJOVJMHBGI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 478.48, ALogP 3.83, HBA 6, HBD 3, PSA 95.59, QED 0.26
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2ccccc2)C3)n(C)c1=O
InChIKey: SBAAODLLBDANMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 0.45, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cl.Cl.Clc1ccccc1CCN1CCN(CCc2ccccc2)CC1
InChIKey: ZRXLWFLMPBOLSC-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat whole brain homogenate (excluding cerebellum) after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.89, ALogP 3.74, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2cc(F)ccc2C)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: TZQQNMCRDNUKAY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain2 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 456.5, ALogP 3.7, HBA 7, HBD 1, PSA 94.7, QED 0.48
Compound (SMILES): c1ccc(OCCNCC2OCCOC2(c2ccccc2)c2ccccc2)cc1
InChIKey: GUNSNWQEXKKLDR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1B adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: NRGYXDNQZVMWBX-KJCAXIGXSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 2320.64
Compound (SMILES): C#CCSc1nc(Sc2nc(C)c(C)s2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: NMDZBAZZWXZARA-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.63, ALogP 4.99, HBA 10, HBD 0, PSA 90.15, QED 0.19
Compound (SMILES): O=c1ccc(-c2ccccc2)nn1Cc1noc(-c2ccc(C3=NCCN3)cc2)n1
InChIKey: ZPZKCRODTWQYDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 398.43, ALogP 2.36, HBA 8, HBD 1, PSA 98.2, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HBWVCBNAOUMBJC-BPLPDJTGSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 3434.77
Compound (SMILES): N#CN1CCCC(NC(=O)c2cccc(-c3ccccc3)c2)C1
InChIKey: GCSHQGOAYUGWHT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.38, ALogP 3.03, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: FBSYSAKJNXLSEQ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 172.29 nM (pChEMBL 6.760000228881836)
Descriptors: MW 491.43, ALogP 3.75, HBA 10, HBD 0, PSA 96.41, QED 0.2
Compound (SMILES): CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: VIYHDQCOPYIJMF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 20 mins followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.48, ALogP 2.4, HBA 7, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): Fc1ccc(COc2cccc(-c3cn([C@@H]4CN5CCC4CC5)nn3)c2)cc1
InChIKey: KBCGDBMDBJDDGG-JOCHJYFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR transfected in human SH-SY5Y cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 378.45, ALogP 3.93, HBA 5, HBD 0, PSA 43.18, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCOC(=O)Oc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: FNUYCVUWNUBOCT-IBKSBIDFSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human V1B receptor expressed in HEK293 cells assessed as intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1500.04