lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: XSHSZTXMXLVUME-INIZCTEOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Compound was tested for the tissue binding affinity using [3H]- Prazosin as radioligand to the rat liver Alpha-1B adrenergic receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.54, ALogP 2.07, HBA 9, HBD 2, PSA 136.05, QED 0.56
Compound (SMILES): COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1
InChIKey: BKRMCDAOAQWNTG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.34, ALogP 4.49, HBA 2, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): C[C@@H](N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activation of mouse TAAR1 expressed in human HEK293 cells assessed as accumulation of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: EC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): C[C@H](N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activation of rat TAAR1 expressed in HEK293 cells assessed as accumulation of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: PHWXUGHIIBDVKD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.91, ALogP 3.96, HBA 8, HBD 1, PSA 107.73, QED 0.56
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO
InChIKey: XFILPEOLDIKJHX-QYZOEREBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 477.65, ALogP 3.1, HBA 6, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin) catalytic domain using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: IC50 = 0.104 nM (pChEMBL 9.979999542236328)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): NCCCCNCCCN
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 145.25, ALogP -0.34, HBA 3, HBD 3, PSA 64.07, QED 0.43
Compound (SMILES): c1ccc2c(N3CCNCC3)cccc2c1
InChIKey: VNICFCQJUVFULD-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 366000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 212.3, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=C1CCC(=O)N1
InChIKey: KZNICNPSHKQLFF-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Binding affinity to Magnetospirillum gryphiswaldense cereblon isoform 4 by measuring baseline corrected normalized fluorescence by MST based assay
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 99.09, ALogP -0.58, HBA 2, HBD 1, PSA 46.17, QED 0.41
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of Opioid receptor kappa 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: JVOGASLNIGJLLS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity towards Angiotensin II receptor, type 2 to displace 125I[Sar,Ile] from rat brain tissue preparation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 634.68, ALogP 6.23, HBA 7, HBD 1, PSA 103.06, QED 0.2
Compound (SMILES): COc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: KRVMLPUDAOWOGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was evaluated for its inhibitory activity against 5-hydroxytryptamine 1C receptor of pig choroid plexus using [3H]mesulergine as the radioligand
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 228.29, ALogP 2.55, HBA 2, HBD 2, PSA 37.05, QED 0.83
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): c1nc(CC2CCNCC2)c[nH]1
InChIKey: MCNGUYXRBCIGOV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]aminopotentidine binding to CHO cell membranes expressing human histamine H2 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 0.95, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 4087 nM (pChEMBL 5.389999866485596)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in human osteosarcoma cells assessed as reduction in PGE2 release
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)OC2)cc1
InChIKey: INRQTVDUZFESAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human whole cells (CHO) Prostaglandin G/H synthase 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.34, ALogP 2.84, HBA 4, HBD 0, PSA 60.44, QED 0.8
Compound (SMILES): C[C@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-GDLCADMTSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00395
Assay: Inhibition of human recombinant COX-1 using [1-14C] arachidonic acid as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(Cl)cc3)cc2oc1=O
InChIKey: LVUUTOUXLZZNQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.77, ALogP 4.64, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: QNBCPLWFVGLFHO-CYBMUJFWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.33, ALogP 2.56, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): NCCNC(=O)c1ccc(Cl)cn1
InChIKey: JZXRLKWWVNUZRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition constant against human recombinant Monoamine oxidase-B 
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 199.64, ALogP 0.42, HBA 3, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Ic1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: DCQNAFOCXVCDLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [125I]iodoproxyfan from rat histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 342.18, ALogP 3.16, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: RSUVYMGADVXGOU-BUHFOSPRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV-1 RdRp-mediated viral replication
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 340.49, ALogP 4.38, HBA 3, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: UBHKJRYGKOSQDJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.54, ALogP 3.88, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: OWYXLMBYROZKCG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 535.58, ALogP 2.35, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): c1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: WNWALBVQAAIULR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 216.28, ALogP 2.56, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): COc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: VJSZGADWCZOKOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 230.27, ALogP 1.24, HBA 5, HBD 2, PSA 87.05, QED 0.83
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: FTJXZACAQRDRNT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.45, ALogP 4.74, HBA 2, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1
InChIKey: JGKFWCXVYCDKDU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza A/X-31 virus PA (N-terminal amino acid residue 1-217) transfected in Escherichia coli assessed as endonucleolytic digestion using single-stranded circular DNA plasmid M13mp18 after 2 hrs by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 192.17, ALogP 0.91, HBA 3, HBD 1, PSA 71.44, QED 0.44
Compound (SMILES): N=C(N)SCCc1c[nH]cn1
InChIKey: PEHSVUKQDJULKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 170.24, ALogP 0.58, HBA 3, HBD 3, PSA 78.55, QED 0.46
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O
InChIKey: UJVDJAPJQWZRFR-DHIUTWEWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 1.84, HBA 4, HBD 6, PSA 144.9, QED 0.15
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1
InChIKey: UVQIBKXDOZWHFU-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 368.56, ALogP 7.01, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): COc1cc2nc(N3CCN[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: FACJCZHMOYUSSW-ZDUSSCGKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was tested for the tissue binding affinity using [3H]- Prazosin as radioligand to the human prostate Alpha-1A adrenergic receptor subtype.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.47, ALogP 0.92, HBA 8, HBD 3, PSA 114.63, QED 0.71
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1
InChIKey: AGRCGQSFFMCBRE-ZEQRLZLVSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tissue plasminogen activator by Lineweaver-Burke plot
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: CGWOIDCAGBKOQL-FQEVSTJZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Compound was tested for the tissue binding affinity using [3H]- Prazosin as radioligand to the rat spleen Alpha-1B adrenergic receptor subtype.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 522.61, ALogP 2.97, HBA 9, HBD 2, PSA 132.14, QED 0.5
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: YMGUVTBVYOGUFZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 230.27, ALogP 1.24, HBA 5, HBD 2, PSA 87.05, QED 0.83
Compound (SMILES): Nc1ncc(Cc2ccccc2)c(N)n1
InChIKey: XHPZVBGIPQQTQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 200.25, ALogP 1.23, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): NCCc1ccccc1
InChIKey: BHHGXPLMPWCGHP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 121.18, ALogP 1.19, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against adrenoceptor alpha 1A
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: LDBTVAXGKYIFHO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 260.3, ALogP 1.25, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
InChIKey: PUMGLGGVAIIWCB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity relative to trimethoprim against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: XSHSZTXMXLVUME-INIZCTEOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Compound was tested for the tissue binding affinity using [3H]- Prazosin as radioligand to the rat spleen Alpha-1B adrenergic receptor subtype
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.54, ALogP 2.07, HBA 9, HBD 2, PSA 136.05, QED 0.56
Compound (SMILES): COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1
InChIKey: BKRMCDAOAQWNTG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.34, ALogP 4.49, HBA 2, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): C[C@@H](N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activation of mouse TAAR1 expressed in human HEK293 cells assessed as accumulation of cAMP after 15 mins
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): C[C@H](N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activation of rat TAAR1 expressed in HEK293 cells assessed as accumulation of [3H]cAMP after 1 hr by competitive binding assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: PHWXUGHIIBDVKD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.91, ALogP 3.96, HBA 8, HBD 1, PSA 107.73, QED 0.56
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO
InChIKey: XFILPEOLDIKJHX-QYZOEREBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 477.65, ALogP 3.1, HBA 6, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibition of MMP15 (unknown origin) catalytic domain using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 0.191 nM (pChEMBL 9.720000267028809)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): NCCCCNCCCN
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 145.25, ALogP -0.34, HBA 3, HBD 3, PSA 64.07, QED 0.43
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: VIXZBRNAXCGCCC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 480.39, ALogP 3.82, HBA 8, HBD 3, PSA 182.37, QED 0.24
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIKey: OHQPQKOHTUXQLT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 378.48, ALogP 3.64, HBA 6, HBD 2, PSA 96.28, QED 0.55
Compound (SMILES): O=C1CCCN1CC#CCN1CCCCC1
InChIKey: BPXJOVJSPDSBSN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 220.32, ALogP 1.1, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@@H]1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cscn1)OCc1ccccn1
InChIKey: SMONHGSPQHQLLU-APGVRMINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 649.77, ALogP 5.42, HBA 8, HBD 4, PSA 142.54, QED 0.13
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccno1)OCc1ccccn1
InChIKey: CXGHYCFDLYXAOT-MHDHXZMLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 633.71, ALogP 4.95, HBA 8, HBD 4, PSA 155.68, QED 0.13
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)c2ccccc2NC(=O)OCc2ccccn2)cc1
InChIKey: HWTPETMRNREMLV-PUBVIUOISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 657.77, ALogP 5.55, HBA 7, HBD 5, PSA 155.67, QED 0.1
Compound (SMILES): CCCc1cc(C2CCCCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: PXPRUWKPZYWZRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 465.59, ALogP 6.23, HBA 5, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): CCN(CC)C(=O)c1cnc2c(c1)N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2C
InChIKey: BKCBZQAFYITIIP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 481.56, ALogP 4.09, HBA 7, HBD 0, PSA 96.58, QED 0.43
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1ccccn1
InChIKey: XONVKFCNVZUDTQ-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 671.93, ALogP 4.01, HBA 9, HBD 4, PSA 146.88, QED 0.21
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccsc1
InChIKey: IXWGXMVVDNFFOA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.45, ALogP 4.59, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): O=C(Nc1cc(Br)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: OAZBMVAPRVXFSM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 501.25, ALogP 4.8, HBA 6, HBD 3, PSA 156.07, QED 0.31
Compound (SMILES): O=C(Nc1cc(F)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: SXQSXGKQUDBDKG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.34, ALogP 4.17, HBA 6, HBD 3, PSA 156.07, QED 0.36
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCOCc3ccccc32)cc1
InChIKey: PKJHHJMHOFCZLY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.45, ALogP 4.42, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CN(C)c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: YXIFVFDHQODFOW-SKOJWQBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to displace radioligand [3H]DAMGO on Opioid receptor mu 1 in guinea pig membranes.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.41, ALogP 1.56, HBA 4, HBD 1, PSA 35.94, QED 0.8
Compound (SMILES): c1ccc(CNc2nc(N3CCOCC3)nc3ccccc23)cc1
InChIKey: QCMGUOSQASKYDH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 320.4, ALogP 3.08, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): O=C(Nc1ccc(OCc2cccs2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: PDUCIFBCOYZPBK-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.29, ALogP 5.58, HBA 4, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): O=C(Nc1ccc(OCCc2ccsc2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: GNCFTXXWFFGTRC-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.32, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): c1ccc2nc3ccccc3nc2c1
InChIKey: PCNDJXKNXGMECE-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: Half maximal inhibition of Prion protein PrPsc formation was assayed in ScN2a cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): O=C(Nc1ccc(OCCc2cccs2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: GHBRLAHQWBZNKC-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 436.32, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCc1ccccc1
InChIKey: JMPCPJFWDWPHOY-INIZCTEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62658
Assay: In vitro inhibition of rotamase activity of FK506 binding protein 12
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 329.44, ALogP 3.18, HBA 3, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cnc(OC)nc1OC
InChIKey: PLOCUWJVDGTGAX-IZZDOVSWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 1.53, HBA 7, HBD 0, PSA 73.78, QED 0.77
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccc(OC)n1
InChIKey: LIFSDZGKXFGCCE-DHZHZOJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.38, ALogP 2.13, HBA 5, HBD 0, PSA 51.66, QED 0.8
Compound (SMILES): Cc1ccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)cc1
InChIKey: JNJZVIQGIMXLNQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 > 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.38, ALogP 4.76, HBA 5, HBD 1, PSA 66.78, QED 0.59
Compound (SMILES): Cc1cccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)c1
InChIKey: CYDFCIPXVXSAHP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 328.38, ALogP 4.76, HBA 5, HBD 1, PSA 66.78, QED 0.59
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Br)s1
InChIKey: AZGJPBSOUXXLFR-RMKNXTFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 368.3, ALogP 3.55, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): N#Cc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: JNEHUYVPZOKWNK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 447.36, ALogP 3.91, HBA 7, HBD 3, PSA 179.86, QED 0.36
Compound (SMILES): Cc1n[nH]c(Nc2ccc(F)cc2)c1C#N
InChIKey: LFNMALZHZARSHZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 216.22, ALogP 2.47, HBA 3, HBD 2, PSA 64.5, QED 0.81
Compound (SMILES): Cc1n[nH]c(Nc2ccccc2C(F)(F)F)c1C#N
InChIKey: ZXJJKLHVJRWGPN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.23, ALogP 3.35, HBA 3, HBD 2, PSA 64.5, QED 0.88
Compound (SMILES): Cc1nn(C)c2c1NC(=O)CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIKey: QUKHDRUSEWLOFR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.43, ALogP 3.23, HBA 7, HBD 1, PSA 89.99, QED 0.57
Compound (SMILES): Cc1nn(C)c2c1N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2C
InChIKey: KHLZXAFUMDJEAU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 399.46, ALogP 3.26, HBA 7, HBD 0, PSA 81.2, QED 0.52
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccco1
InChIKey: PINILVXMHHEAFL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.39, ALogP 4.12, HBA 3, HBD 1, PSA 62.55, QED 0.78
Compound (SMILES): Cc1n[nH]c(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIKey: YNFWFDAXDXVEFM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 266.23, ALogP 3.35, HBA 3, HBD 2, PSA 64.5, QED 0.88
Compound (SMILES): CN1CC[C@]23c4c5ccc(Nc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BLCLKJDNXQERRY-QHFYENJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to displace radioligand [3H]DAMGO on Opioid receptor mu 1 in guinea pig membranes.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 360.46, ALogP 3.24, HBA 4, HBD 2, PSA 44.73, QED 0.81
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4cccnc4)nn(C)c3N(C)C(=O)C2)cc1
InChIKey: NGIATVCYOFEYDQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 462.52, ALogP 4.01, HBA 8, HBD 0, PSA 94.09, QED 0.4
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccc(Cl)cc4)nn(C)c3N(C)C(=O)C2)cc1
InChIKey: XXGYTUBVAKXMAQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 495.97, ALogP 5.27, HBA 7, HBD 0, PSA 81.2, QED 0.34
Compound (SMILES): Cc1nc(-c2ccccc2)c2c(n1)C1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: ZNRRBJWDMTUOSW-QLVNZVBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 467.57, ALogP 3.86, HBA 6, HBD 2, PSA 78.71, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: PHUSUERYUUQVRN-IWZNJAMVSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 621.58, ALogP 0.37, HBA 8, HBD 7, PSA 249.47, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: YKDWUTQPXKYIRW-CFMVVWHZSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 487.45, ALogP -1.6, HBA 7, HBD 7, PSA 237.16, QED 0.16
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOCCCOc1ccccc1
InChIKey: XOBIEFLAIPTPBM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 452.56, ALogP 3.89, HBA 8, HBD 2, PSA 114.74, QED 0.35
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCOc3ccccc32)cc1
InChIKey: ANEOJOLPJYSKDP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.45, ALogP 4.68, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CC(C)OC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)C(=O)N[C@@H](C)c1ccccc1)C(C)C
InChIKey: MCHBOLNFGIUCQW-DJESZUOASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 609.72, ALogP 2.07, HBA 7, HBD 5, PSA 185.79, QED 0.18
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: SNHDTEKTHWUSBJ-OXCFDMGDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 580.73, ALogP 3.6, HBA 6, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCc2ccccc2Cl)c1O
InChIKey: SOENYCXOSGATJG-MKMNVTDBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.88, ALogP 3.88, HBA 5, HBD 2, PSA 96.34, QED 0.55
Compound (SMILES): N#Cc1c(Nc2ccc(C(F)(F)F)cc2)n[nH]c1O
InChIKey: UQPIXSRQLIORBY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.2, ALogP 2.75, HBA 4, HBD 3, PSA 84.73, QED 0.78