lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: ONKDZYNMALBBQX-JLNKQSITSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.62, ALogP 6.68, HBA 3, HBD 3, PSA 69.56, QED 0.15
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccnc4ccccc34)oc(=O)c12
InChIKey: OSOBYCAELZSMAY-GWJCSSMESA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 391.45, ALogP 4, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccn3)oc(=O)c12
InChIKey: IZEOZHHCGSUVNF-MLRMMBSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 341.39, ALogP 2.84, HBA 6, HBD 1, PSA 85.09, QED 0.74
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NCCN3CCCCC3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: UFUWKXJFGOPADZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 585.8, ALogP 5.13, HBA 7, HBD 3, PSA 92.84, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)no4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: CFPDLGFFLCXWBM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 > 1280 nM (pChEMBL 5.89300012588501)
Descriptors: MW 535.04, ALogP 6.34, HBA 7, HBD 3, PSA 109.51, QED 0.25
Compound (SMILES): NC(=O)CCNC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2N=CN1NCCc1ccc(CCC(=O)O)cc1
InChIKey: IUJDPUMFDCOMOW-NMANUWITSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity for human Adenosine A3 receptor expressed in CHO cell
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 531.57, ALogP -2.16, HBA 12, HBD 7, PSA 205.57, QED 0.15
Compound (SMILES): NCCNCCNCCNCCN
InChIKey: FAGUFWYHJQFNRV-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 189.31, ALogP -2.33, HBA 5, HBD 5, PSA 88.13, QED 0.25
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: VHPMRGRQOUULNW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 462.53, ALogP 3.76, HBA 6, HBD 2, PSA 116.31, QED 0.45
Compound (SMILES): CN(C)CCCNc1ccccc1
InChIKey: KHICLGAAEQIDSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 178.28, ALogP 2.05, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O
InChIKey: CDWXSPKJKIUEQF-BIXWYCRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 731.81, ALogP -1.74, HBA 9, HBD 9, PSA 265.01, QED 0.04
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCOc1ccccn1
InChIKey: HETKYUVAGHVYTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity on human cloned 5-hydroxytryptamine 1A receptor transfected in human cell lines(He La)
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 340.47, ALogP 3.96, HBA 4, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3I)c2c1
InChIKey: XJQDTUMETVLTMC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 573.42, ALogP 3.55, HBA 4, HBD 5, PSA 154.92, QED 0.14
Compound (SMILES): N=C(N)c1ccc2c(c1)C(CC(=O)Nc1ccc(-c3ccccc3S(N)(=O)=O)cc1)CN2
InChIKey: SHPSDWKABJXDEI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.54, ALogP 2.82, HBA 5, HBD 5, PSA 151.16, QED 0.29
Compound (SMILES): CCCCN(CCC)[C@@H]1CCc2c(F)cccc2C1
InChIKey: VYCKVQISRHCOOL-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from Dopamine receptor D3
Measurement: Ki = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 263.4, ALogP 4.2, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCCCN[C@@H]1CCc2c(F)cccc2C1
InChIKey: VXPJDPSEYZZZEM-GFCCVEGCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from Dopamine receptor D3
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 221.32, ALogP 3.07, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Fc1cccc2c1CC[C@@H](NCc1ccccc1)C2
InChIKey: QBTYVNHGXHWAKS-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from Dopamine receptor D3
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 255.34, ALogP 3.47, HBA 1, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Br)c2c1
InChIKey: OILPCJZAWDBHHE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.42, ALogP 3.71, HBA 4, HBD 5, PSA 154.92, QED 0.19
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1
InChIKey: MHQCUWRJCISVQE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.51, ALogP 2.34, HBA 5, HBD 5, PSA 167.81, QED 0.22
Compound (SMILES): CN(C)CCCCOc1cccc2ccccc12
InChIKey: OQKADHDQMGPYLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 3.56, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN(C)CCCOc1cccc2ccccc12
InChIKey: SXGKLZKUQVTUDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 229.32, ALogP 3.17, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CN(C(=O)Cc1c[nH]c2ccc(C(=N)N)cc12)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: IDEBRVLRSCFDGV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.55, ALogP 2.97, HBA 4, HBD 4, PSA 146.13, QED 0.26
Compound (SMILES): CC1(C)CCOc2ccc(C(=O)Oc3ccc(/C=N/N=C(/N)S)cc3)cc21
InChIKey: SMLQDCCTDXVYIJ-WSDLNYQXSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor RAR gamma
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 3.54, HBA 5, HBD 2, PSA 86.27, QED 0.21
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)CC(C)(C)S3)cc1
InChIKey: JZHWLPKXASYCHY-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor RAR gamma
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.51, ALogP 5.28, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): CCCN[C@@H]1CCc2c(F)cccc2C1
InChIKey: PAFOMDPWWHFCGE-LLVKDONJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from Dopamine receptor D3
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 207.29, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)N[C@@H]1CCc2c(F)cccc2C1
InChIKey: PEALWHNJZNZNMZ-LLVKDONJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from Dopamine receptor D3
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 207.29, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): N[C@@H]1CCc2c(F)cccc2C1
InChIKey: VCSRUJJOQUHUJC-MRVPVSSYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from Dopamine receptor D3
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 165.21, ALogP 1.64, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COc1cccc2c(CCCNCCOc3ccccn3)cccc12
InChIKey: DFNUNBHMMOZMON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity on human cloned 5-hydroxytryptamine 1A receptor transfected in human cell lines(He La)
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 336.44, ALogP 3.84, HBA 4, HBD 1, PSA 43.38, QED 0.6
Compound (SMILES): CC12CCC(O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12
InChIKey: KRFWHRJXDKUGAA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.53, ALogP 4.29, HBA 2, HBD 2, PSA 42.17, QED 0.59
Compound (SMILES): Nc1nc(N)nc(-c2ccccc2)n1
InChIKey: GZVHEAJQGPRDLQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 187.21, ALogP 0.7, HBA 5, HBD 2, PSA 90.71, QED 0.69
Compound (SMILES): Nc1nc(N)nc(-c2ccc(Cl)cc2)n1
InChIKey: ZHMAVICRSKFCFD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 221.65, ALogP 1.36, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): CSCCSCCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C
InChIKey: WSLCFIYYDJNWLK-KAXARAQCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: The compound was tested in vitro for binding affinity for the norepinephrine transporter (NET) using competitive binding assay.
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 411.61, ALogP 4.42, HBA 5, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: KIFDSGGWDIVQGN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.45, ALogP 5.21, HBA 2, HBD 2, PSA 52.04, QED 0.43
Compound (SMILES): CCCN(C(C)C)[C@@H]1CCc2c(F)cccc2C1
InChIKey: LHEQMLMJFATZEM-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from Dopamine receptor D3
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 249.37, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1cccc2c1CCC/C2=C\CCN1CCN(c2ccccn2)CC1
InChIKey: MEJDASWPPCVZOR-UFWORHAWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 99.1 nM (pChEMBL 7)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): COc1cccc(C2=CCC(N3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: MCVMARUOYHWORW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 348.49, ALogP 4.45, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): COc1cccc(CCCCN2CCN(c3ccccn3)CC2)c1
InChIKey: UYALMDJMDUJNMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 325.46, ALogP 3.24, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)cccc2C1
InChIKey: BYVRVQNZFICZEB-OAQYLSRUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from Dopamine receptor D3
Measurement: Ki = 0.251 nM (pChEMBL 9.600000381469727)
Descriptors: MW 428.59, ALogP 4.88, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): COc1cccc2c(CCCN3CCN(c4ccccn4)CC3)cccc12
InChIKey: XTICRBGKPDRHCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 361.49, ALogP 4, HBA 4, HBD 0, PSA 28.6, QED 0.66
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIKey: ISZAWTJNJSOJQB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 269.28, ALogP 1.35, HBA 4, HBD 3, PSA 103.7, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CC(CCN1CCN(c3ccccn3)CC1)CC2
InChIKey: MQYILSGYILZXMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in human HeLa cell membranes assessed as stimulation of [35S]GTPgammaS binding after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 351.49, ALogP 3.41, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCN(c3ccccn3)CC1)C2
InChIKey: UQISWIRNAUDVMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.47, ALogP 3.02, HBA 4, HBD 0, PSA 28.6, QED 0.86
Compound (SMILES): CC(=O)Nc1cccc([C@]2(C)CCN(CCc3ccccc3)C[C@@H]2C)c1
InChIKey: DSKWWUVQDXHXCE-FDDCHVKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Concentration required to inhibit agonist (loperamide) stimulated [35S]GTP-gamma-S, binding to membranes containing the cloned human mu opioid receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.51, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Nc1nc(N)c2c(CCc3ccccc3)cccc2n1
InChIKey: UIHMRPRVKDDARV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver Dihydrofolate reductase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 264.33, ALogP 2.58, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CNC(=O)c1cccc([C@]2(C)CCN(CCc3ccccc3)C[C@@H]2C)c1
InChIKey: ZKUFOUJYDOLPRR-FDDCHVKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Concentration required to inhibit the binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human delta opioid receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.51, ALogP 3.89, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
InChIKey: VFEDRRNHLBGPNN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.7, ALogP 0.8, HBA 6, HBD 2, PSA 113.57, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: VRVVBGSOZKAWJG-ACRUOGEOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro Enzyme Inhibitory activity measured against Plasmin
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 516.64, ALogP 1.24, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCC[C@@H]2CCCC[C@@H]21
InChIKey: WCLPXKIYRNURPD-KFGODFMUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro Enzyme Inhibitory activity measured against Plasmin
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 420.56, ALogP 0.09, HBA 5, HBD 5, PSA 140.41, QED 0.16
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccccc1)C2
InChIKey: ZIMJSFGMHLCHIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 374.42, ALogP 2.07, HBA 5, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1O
InChIKey: AQASVHPTJNWRJB-FPYGCLRLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as hydrogen peroxide production
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C(C(=O)N[C@H](C=O)CCCN=C(N)N)CCC1(C)C
InChIKey: LXGQREKZSPKHGU-AHTKWCMKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro Enzyme Inhibitory activity measured against Plasmin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 530.67, ALogP 1.63, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): CC(CCN1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1)c1ccccc1
InChIKey: HYNYFKQSCKKARU-OZOSHOQESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Concentration required to inhibit the binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human delta opioid receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 364.53, ALogP 4.58, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccccc1)C2
InChIKey: DNUOCYUTEIKZFI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of T cell protein tyrosine phosphatase (TC-PTP) at pH 7.0
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 360.39, ALogP 2.03, HBA 5, HBD 3, PSA 106.94, QED 0.72
Compound (SMILES): CC(CCN1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1)CC(C)(C)C
InChIKey: VLMOWWYUNPBPIQ-KICWZURGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Concentration required to inhibit the binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human delta opioid receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.57, ALogP 4.85, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: UCRUJXVEFBEWBN-UEFPSYNTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 589.16, ALogP 5.49, HBA 7, HBD 2, PSA 85.25, QED 0.25
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIKey: FMWCHLNJNPJODN-QYZOEREBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.6, ALogP 1.5, HBA 7, HBD 3, PSA 131.41, QED 0.35
Compound (SMILES): CN1CCc2c(sc(NC(=O)C(=O)O)c2C(=O)O)C1
InChIKey: CLPLHASNHDFGBI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of T cell protein tyrosine phosphatase (TC-PTP) at pH 7.0
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 284.29, ALogP 0.46, HBA 5, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: VDJGLCONADIUNH-FDDCHVKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Concentration required to inhibit the binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human delta opioid receptor
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 350.51, ALogP 4.02, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CSc1ccc(CN2CC[C@@](C)(c3cccc(C(N)=O)c3)[C@@H](C)C2)cc1
InChIKey: CRANKTQZFCMJPC-KSFYIVLOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Concentration required to inhibit the binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human delta opioid receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.55, ALogP 4.31, HBA 3, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): C[C@](NC(=O)C(F)(F)F)(C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: XPDGNWQVRJQDGM-CKJXQJPGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro Enzyme Inhibitory activity measured against Plasmin
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 498.51, ALogP 0.31, HBA 5, HBD 4, PSA 159.98, QED 0.16
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN[C@@H]1CCc2c(F)cccc2C1
InChIKey: GVWRDZDVMQQZBK-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from Dopamine receptor D3
Measurement: Ki = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 386.51, ALogP 3.76, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2
InChIKey: SNNOZMNTPOIDSI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.25, ALogP 0.54, HBA 5, HBD 3, PSA 112.93, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIKey: HDXVSZWKIHQDES-LFYBBSHMSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor in Homo sapiens (human) THP1-cells using factor 10a chromogenic substrate assessed as inhibition of LPS-iduced procoagulant activity incubated for 1 hr prior to LPS-challenge measured after 5 hr by spectrophotometric analysis
Measurement: IC50 = 15.39 nM (pChEMBL 7.809999942779541)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): COc1cccc(C2=CCC(N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: DQBQKYJWMSLVPS-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 349.48, ALogP 3.85, HBA 4, HBD 0, PSA 28.6, QED 0.84
Compound (SMILES): C[C@H]1CN(Cc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: CIWNAGFVIRHUEY-YCRPNKLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]diprenorphine binding to the cloned human delta opioid receptors using 10 uM concentration of the compound
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 356.9, ALogP 4.24, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): C[C@H]1CN(Cc2ccc3ccccc3n2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: SYACNGUASVLLLQ-BXKMTCNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Concentration required to inhibit the binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human delta opioid receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 1, PSA 59.22, QED 0.75
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
InChIKey: ZIBMATWHOAGNTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B I219A mutant
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 270.27, ALogP 0.12, HBA 5, HBD 4, PSA 115.73, QED 0.57
Compound (SMILES): CC12CCC(=O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12
InChIKey: MFWABCGQFDBVQU-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of steroid 5-alpha-reductase type I isozyme
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.51, ALogP 4.5, HBA 2, HBD 1, PSA 39.01, QED 0.6
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)C=C(c3ccccc3)c3ccccc3)oc(=O)c12
InChIKey: OAGFVVCBRGQAJA-INIZCTEOSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 416.5, ALogP 4.87, HBA 5, HBD 1, PSA 72.2, QED 0.47
Compound (SMILES): Cc1ccc(/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)s1
InChIKey: REURCTJXQLZXIF-MLRMMBSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 360.46, ALogP 3.82, HBA 6, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): CCC1(c2cccs2)Oc2cccnc2-n2cccc2C1=O
InChIKey: TXUABTMIUKWMLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution K103N
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 310.38, ALogP 3.81, HBA 5, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(N(C)C)cc3)oc(=O)c12
InChIKey: ACUHSEBYDADXGR-RSPDNQDQSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 383.47, ALogP 3.51, HBA 6, HBD 1, PSA 75.44, QED 0.68
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(C=O)cc3)oc(=O)c12
InChIKey: SKAVJECRXZJIAF-GUOLPTJISA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 368.41, ALogP 3.26, HBA 6, HBD 1, PSA 89.27, QED 0.55
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cccnc4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: PGZHLBSGHYGFOZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 > 1280 nM (pChEMBL 5.89300012588501)
Descriptors: MW 531.06, ALogP 6.44, HBA 6, HBD 3, PSA 96.37, QED 0.25
Compound (SMILES): CCCC1CCCCCCc2c1oc(O)c(C(c1ccccc1)C1CC1)c2=O
InChIKey: QJNDYLJONRXWLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 380.53, ALogP 6.28, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: CXGGFFZXJPSPGF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 538.07, ALogP 5.89, HBA 8, HBD 3, PSA 109.26, QED 0.27
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(CO)c1
InChIKey: KUPRSXQYRVHMQY-PGRDOPGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Concentration required to inhibit the binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human delta opioid receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.48, ALogP 4.02, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3cccc(Cl)c3)oc(=O)c12
InChIKey: XMZZUCYPEIYYRF-MLRMMBSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 374.85, ALogP 4.1, HBA 5, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3c(Cl)cccc3Cl)oc(=O)c12
InChIKey: FSPQNQOLUFXHQW-FGEFZZPRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 409.29, ALogP 4.76, HBA 5, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCc3ccccc3)CC2)O1
InChIKey: BTBOOSJKGKNIKI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 150 mins by liquid scintillation counting method
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 337.46, ALogP 3.77, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCOc1ccccc1/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1
InChIKey: NKYVPCIKIRFRSG-LXKVQUBZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 384.46, ALogP 3.85, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): COc1ccc(CCN(C)C2CCCC(C(C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC
InChIKey: GGMRORCMNUZGCM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of (-)-[3H]- D-888 binding to L-type calcium channels in kitten heart ventricle membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.68, ALogP 5.87, HBA 6, HBD 0, PSA 63.95, QED 0.39
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of mepyramine binding to Histamine H1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 26710 nM (pChEMBL 4.570000171661377)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3c(F)cccc3F)oc(=O)c12
InChIKey: HFBNSXQEZGUXGE-FGEFZZPRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 376.38, ALogP 3.73, HBA 5, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: MFANLYVPLJWIPP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): COc1c[nH]c2ncc(CCNC(C)=O)c-2c1
InChIKey: COGBYVKHQGKYBA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 233.27, ALogP 1.2, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)c(OC)c1
InChIKey: SSDJNESHQBSBBC-UXBLZVDNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.36, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.57
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: KWKRFFSOCHKOSI-HTAPYJJXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Concentration required to inhibit the binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human delta opioid receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 336.48, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CSCC1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: GTFAYBYNVBFSTA-ADUPEVMXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro Enzyme Inhibitory activity measured against Plasmin
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 520.66, ALogP 0.76, HBA 7, HBD 4, PSA 169.21, QED 0.14
Compound (SMILES): O=C(O)C(=O)Nc1ccccc1C(=O)O
InChIKey: QBYNNSFEMMNINN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of PTPRB
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 209.16, ALogP 0.41, HBA 3, HBD 3, PSA 103.7, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: PUSXAFWVXFYXRA-BZSNNMDCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro Enzyme Inhibitory activity measured against Plasmin
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 504.59, ALogP 0.35, HBA 6, HBD 5, PSA 189.44, QED 0.16
Compound (SMILES): CC(=O)OCC(=O)N1C(=O)[C@@H](C)[C@H]2C(C(=O)OCc3ccccc3)CC[C@@H]21
InChIKey: YXLUQTGVMFPKKJ-KEHQXNKLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for inhibitory activity against Thrombin.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.41, ALogP 1.69, HBA 6, HBD 0, PSA 89.98, QED 0.73
Compound (SMILES): COc1ccc(CCNC2CCCC(C(C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC
InChIKey: DUNPNGZZOYBONZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of (-)-[3H]- D-888 binding to L-type calcium channels in kitten heart ventricle membranes
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 480.65, ALogP 5.53, HBA 6, HBD 1, PSA 72.74, QED 0.46
Compound (SMILES): O=C(O)C(=O)Nc1cc2[nH]ccc2cc1C(=O)O
InChIKey: AHWMERGBWWROMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.19, ALogP 0.89, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): CC(C)Cc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1
InChIKey: CBJMZUHIPHEMBH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibitory effect against protein-tyrosine phosphatase Lar, using p-nitrophenyl phosphate as substrate at pH 5.5.
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.39, ALogP 3.33, HBA 4, HBD 3, PSA 103.7, QED 0.72
Compound (SMILES): O=C(O)C(=O)Nc1ccc(I)cc1C(=O)O
InChIKey: SHSWHSQPJKMCPN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.05, ALogP 1.01, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccccn1)C2
InChIKey: RYJQIVLCRVQLAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of T cell protein tyrosine phosphatase (TC-PTP) at pH 7.0
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 361.38, ALogP 1.42, HBA 6, HBD 3, PSA 119.83, QED 0.7
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VCKVLWJRJQKJIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution K103N
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)[C@@H]2[C@H](C)[C@@H]2C)cc1
InChIKey: JAKUIQCTPLJMHE-XJYWMWMZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration of compound required to inhibit Acetylcholinesterase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.64, ALogP 3.68, HBA 4, HBD 1, PSA 90.03, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: GRHRCQRYZFILJK-OKZBNKHCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro Enzyme Inhibitory activity measured against Plasmin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.56, ALogP 0.59, HBA 6, HBD 4, PSA 169.21, QED 0.17
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2cccnc2-n2cccc2C1=O
InChIKey: HIVYLOYDYNAIIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution K103N
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 318.38, ALogP 4.06, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O
InChIKey: IDDIJAWJANBQLJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 560.69, ALogP 0.92, HBA 9, HBD 6, PSA 205.84, QED 0.06
Compound (SMILES): CC(=O)N[C@@](C)(C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: ZWKSSXGHRSZDSR-XGHQBKJUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro Enzyme Inhibitory activity measured against Plasmin
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 430.51, ALogP -0.62, HBA 5, HBD 4, PSA 159.98, QED 0.17
Compound (SMILES): CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: VRXFDHAGFYWGHT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.82, ALogP 4.45, HBA 4, HBD 3, PSA 57.18, QED 0.61
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)oc(=O)c12
InChIKey: RELLEYKKPPXWBI-BWNDKRECSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 385.4, ALogP 3.36, HBA 7, HBD 1, PSA 115.34, QED 0.41
Compound (SMILES): Cc1cc(/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)c(C)s1
InChIKey: XYAGSYNVZNLSBJ-QRGHLMKCSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.49, ALogP 4.13, HBA 6, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C(\c3ccccc3)c3cccs3)oc(=O)c12
InChIKey: ZTAFVQVUYGQIRT-LUYJPIOASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.53, ALogP 4.93, HBA 6, HBD 1, PSA 72.2, QED 0.46
Compound (SMILES): Cc1ccsc1/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1
InChIKey: OUNNRESAOUHEOR-ZWNMCFTASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 360.46, ALogP 3.82, HBA 6, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnccn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: LRGMYIMZVWUJPR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): CCN(CC)Cc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: QPUCYHAMXCCZFO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity incubated for 12 to 14 hrs by hybrid reporter gene assay
Measurement: EC50 = 116000 nM (pChEMBL 3.940000057220459)
Descriptors: MW 339.87, ALogP 5.47, HBA 3, HBD 1, PSA 28.16, QED 0.64
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccsc3Br)oc(=O)c12
InChIKey: QEEOIXJVMCZVIR-NWALNABHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425.33, ALogP 4.27, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccc3Cl)oc(=O)c12
InChIKey: XGFIZQRPJSCHHH-AEZGRPFRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 374.85, ALogP 4.1, HBA 5, HBD 1, PSA 72.2, QED 0.7