lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nnc[nH]1)c1c(Cl)ccc(Cl)c1Cl
InChIKey: KBDDCRNUQDKWIA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 291.52, ALogP 3.02, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): N=C(N)NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IVGMDANEFALECQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by 5-5'-Dithiobis(2 nitrobenzoic acid)-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.5, ALogP 4.85, HBA 6, HBD 4, PSA 135.76, QED 0.12
Compound (SMILES): N=C(N)Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CTDHLROQTKJDLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by 5-5'-Dithiobis(2 nitrobenzoic acid)-based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 544.55, ALogP 6.14, HBA 6, HBD 4, PSA 135.76, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: MBZXDXZGPJKBRJ-WOYTXXSLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Agonist activity at alpha2bbeta3 in human HEL cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 646.66, ALogP -4.23, HBA 10, HBD 12, PSA 339.53, QED 0.03
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MQQUIUGJIRPZPV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Mus musculus
UniProt: P20918
Assay: Inhibition of mouse plasmin
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.45, ALogP 4.57, HBA 6, HBD 4, PSA 135.76, QED 0.21
Compound (SMILES): N=C(N)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: WYCVSPRVSFUVMA-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 515.51, ALogP 6.25, HBA 6, HBD 3, PSA 123.73, QED 0.13
Compound (SMILES): N=C(N)c1ccc(CCC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: MWBNFSUYTZMPST-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 543.56, ALogP 6.51, HBA 6, HBD 3, PSA 123.73, QED 0.11
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1
InChIKey: VYDDQNBUEWMIFT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29598
Assay: Inhibition of rat uPA
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 582.55, ALogP 4.48, HBA 8, HBD 6, PSA 193.96, QED 0.11
Compound (SMILES): O=C1Nc2ccccc2CN1c1csc(-c2ccncc2)n1
InChIKey: BGNDQDYZQSRSAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 308.37, ALogP 3.76, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): O=C(NC(c1ccccc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1
InChIKey: QDYVWPBPZWJQMG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.84, ALogP 4.51, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C1OC(/C=C/c2ccc(Cl)cc2Cl)=N/C1=C\c1cccs1
InChIKey: CAPVTNLDQIEZNT-YFZWXOIXSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.23, ALogP 5.06, HBA 4, HBD 0, PSA 38.66, QED 0.57
Compound (SMILES): CCCCC1NC(C(=O)O)CS1
InChIKey: PLPKWDIJKMEYHO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 189.28, ALogP 1.29, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: GXILWBIQFGWJQN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced longitudinal smooth muscle contraction
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIKey: RAGNKICHAZGMOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): Cc1ccn2c(Nc3ccc(F)cc3)c(-c3ccccn3)nc2c1
InChIKey: LVQKVQKIAUNNEF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.36, ALogP 4.59, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1.O=CO
InChIKey: JHRLWHBYMHILPR-FSRHSHDFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig ileum assessed as inhibition of (R)-methyl histamine induced longitudinal smooth muscle contraction
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1.O=CO
InChIKey: VPAXWNMEGKLSOJ-GMUIIQOCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): Cc1nc2c(C(=O)NCCC(C)C)cnn2c(O)c1Cc1ccccc1F
InChIKey: ZRXHJPHGYAJOIF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 370.43, ALogP 3.25, HBA 5, HBD 2, PSA 79.52, QED 0.7
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: IBEQZETWFPHMMF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.56, ALogP 3.44, HBA 5, HBD 0, PSA 76.88, QED 0.69
Compound (SMILES): CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21
InChIKey: FTSUPYGMFAPCFZ-ZWNOBZJWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]nemonapride from Rattus norvegicus (rat) wild type dopamine D3 receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 219.33, ALogP 2, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: OJPCZEDCYHLAEY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.52, ALogP 2.93, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: DEFVIWRASFVYLL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 380.35, ALogP -2.04, HBA 8, HBD 4, PSA 174.14, QED 0.2
Compound (SMILES): Oc1c(Cl)cc(C(c2cc(Cl)c(O)c(Cl)c2)C(c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)cc1Cl
InChIKey: PGVJRDOIJQMGEF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 674.02, ALogP 10.7, HBA 4, HBD 4, PSA 80.92, QED 0.17
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIKey: ULNISCUYEQNWHA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.81, ALogP 5.4, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12
InChIKey: QTHCAAFKVUWAFI-DJKKODMXSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1
InChIKey: YHFCLIMDBQXWFA-VMPITWQZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: OJQMKCBWYCWFPU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 14282.9 nM (pChEMBL 4.840000152587891)
Descriptors: MW 419.53, ALogP 4.91, HBA 5, HBD 1, PSA 75.55, QED 0.45
Compound (SMILES): CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: QXWZQTURMXZVHJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.63, ALogP 3.9, HBA 7, HBD 1, PSA 101.49, QED 0.38
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(Cl)c1O
InChIKey: AZOZNEYSBSEPFH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.76, ALogP 3.15, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(Sc3nnc(C)[nH]3)c2)cc1
InChIKey: AFFLOKIJBAPXDH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 390.49, ALogP 3.39, HBA 6, HBD 3, PSA 107.97, QED 0.58
Compound (SMILES): NNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DGKZTAGCCXJUAT-KQYNXXCUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 282.26, ALogP -2.28, HBA 10, HBD 5, PSA 151.57, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(CCc2ccccc2)CC1
InChIKey: YICNJKARNVERTG-LNMMVMNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 642.8, ALogP 1.43, HBA 7, HBD 6, PSA 165.89, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)NC1CCN(CCc2ccccc2)CC1
InChIKey: DSXQNAAVJJDPAE-KUSJRIKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 756.9, ALogP 0.36, HBA 9, HBD 8, PSA 224.09, QED 0.08
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: IBGXJQBCQGQXFQ-JURIQKAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 833, ALogP 2.28, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: SCPWCPHTILIICX-WDBFUDDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 817.99, ALogP 2.77, HBA 8, HBD 6, PSA 203.27, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: XEGINLDCVLRGAF-KUSJRIKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 698.87, ALogP 2.66, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: DXHKHOXQSUXNEN-GFDXZYJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 846.04, ALogP 3.39, HBA 8, HBD 6, PSA 203.27, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCC(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: LNTFQJPSSNUIAA-KUSJRIKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 784.91, ALogP 0.97, HBA 9, HBD 7, PSA 232.37, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RJEUERNNQHNSKG-CCKFTAQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: BFNRVMJMTPNWFK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human D1R
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.51, ALogP 3.45, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: LNEVPGGCVOGZMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCN(c2ccccc2)CC1
InChIKey: SEAGRPUHJMFFQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 349.48, ALogP 3.24, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2Cc3ccccc3C2=O)CC1
InChIKey: DVYJEJMZLCRJNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 3.25, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as coactivator interaction with receptor ligand binding domain by Alphascreen assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): CCN(C)c1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIKey: HDOCGJCVEXCJAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.34, ALogP 2.96, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: FRHBHVROLQSPMW-BTYSJIOQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 527.15, ALogP 4.94, HBA 4, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: XAGMUUZPGZWTRP-ZETCQYMHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.3, ALogP 1.74, HBA 5, HBD 2, PSA 94.55, QED 0.88
Compound (SMILES): CC(C)NCc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cc1
InChIKey: MYHOUKHXSVKHBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 414.51, ALogP 5.4, HBA 5, HBD 5, PSA 93.2, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: GOBNGGDCRDDODL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.42, ALogP 2.61, HBA 7, HBD 4, PSA 125.54, QED 0.56
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: POZRVZJJTULAOH-LHZXLZLDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O
InChIKey: WIGIZIANZCJQQY-RUCARUNLSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 490.63, ALogP 3.07, HBA 5, HBD 3, PSA 124.68, QED 0.54
Compound (SMILES): CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1O
InChIKey: NKPHEWJJTGPRSL-OCCSQVGLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase Y181C mutant at 15 degC
Measurement: Kd = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 368.37, ALogP 3.07, HBA 5, HBD 3, PSA 115.11, QED 0.7
Compound (SMILES): N=C(N)NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IVGMDANEFALECQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 496.5, ALogP 4.85, HBA 6, HBD 4, PSA 135.76, QED 0.12
Compound (SMILES): N=C(N)Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CTDHLROQTKJDLK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 544.55, ALogP 6.14, HBA 6, HBD 4, PSA 135.76, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: MBZXDXZGPJKBRJ-WOYTXXSLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 646.66, ALogP -4.23, HBA 10, HBD 12, PSA 339.53, QED 0.03
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MQQUIUGJIRPZPV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Mus musculus
UniProt: P19221
Assay: Inhibition of mouse thrombin
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 468.45, ALogP 4.57, HBA 6, HBD 4, PSA 135.76, QED 0.21
Compound (SMILES): N=C(N)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: WYCVSPRVSFUVMA-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant KLK1 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 515.51, ALogP 6.25, HBA 6, HBD 3, PSA 123.73, QED 0.13
Compound (SMILES): N=C(N)c1ccc(CCC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: MWBNFSUYTZMPST-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant KLK1 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 543.56, ALogP 6.51, HBA 6, HBD 3, PSA 123.73, QED 0.11
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1
InChIKey: VYDDQNBUEWMIFT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of mouse uPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 582.55, ALogP 4.48, HBA 8, HBD 6, PSA 193.96, QED 0.11
Compound (SMILES): O=C(NC(c1ccccc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1
InChIKey: QDYVWPBPZWJQMG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.84, ALogP 4.51, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C1OC(/C=C/c2ccc(Cl)cc2Cl)=N/C1=C\c1cccs1
InChIKey: CAPVTNLDQIEZNT-YFZWXOIXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.23, ALogP 5.06, HBA 4, HBD 0, PSA 38.66, QED 0.57
Compound (SMILES): CCCCC1NC(C(=O)O)CS1
InChIKey: PLPKWDIJKMEYHO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 189.28, ALogP 1.29, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIKey: RAGNKICHAZGMOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1.O=CO
InChIKey: JHRLWHBYMHILPR-FSRHSHDFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced longitudinal smooth muscle contraction
Measurement: Kd > 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1.O=CO
InChIKey: VPAXWNMEGKLSOJ-GMUIIQOCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): Cc1nc2c(C(=O)NCCC(C)C)cnn2c(O)c1Cc1ccccc1F
InChIKey: ZRXHJPHGYAJOIF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.43, ALogP 3.25, HBA 5, HBD 2, PSA 79.52, QED 0.7
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: IBEQZETWFPHMMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.56, ALogP 3.44, HBA 5, HBD 0, PSA 76.88, QED 0.69
Compound (SMILES): CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21
InChIKey: FTSUPYGMFAPCFZ-ZWNOBZJWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]nemonapride from Rattus norvegicus (rat) chimeric dopamine D3 trunk/D3 tail receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 219.33, ALogP 2, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: UAXNNGUDPWZOKX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 483.52, ALogP 3.83, HBA 7, HBD 2, PSA 116.59, QED 0.49
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: OJPCZEDCYHLAEY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.52, ALogP 2.93, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): Oc1c(Cl)cc(C(c2cc(Cl)c(O)c(Cl)c2)C(c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)cc1Cl
InChIKey: PGVJRDOIJQMGEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 674.02, ALogP 10.7, HBA 4, HBD 4, PSA 80.92, QED 0.17
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIKey: ULNISCUYEQNWHA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.81, ALogP 5.4, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12
InChIKey: QTHCAAFKVUWAFI-DJKKODMXSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1
InChIKey: YHFCLIMDBQXWFA-VMPITWQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: OJQMKCBWYCWFPU-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 419.53, ALogP 4.91, HBA 5, HBD 1, PSA 75.55, QED 0.45
Compound (SMILES): CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: QXWZQTURMXZVHJ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.63, ALogP 3.9, HBA 7, HBD 1, PSA 101.49, QED 0.38
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(Cl)c1O
InChIKey: AZOZNEYSBSEPFH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.76, ALogP 3.15, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(CCc2ccccc2)CC1
InChIKey: YICNJKARNVERTG-LNMMVMNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 642.8, ALogP 1.43, HBA 7, HBD 6, PSA 165.89, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)NC1CCN(CCc2ccccc2)CC1
InChIKey: DSXQNAAVJJDPAE-KUSJRIKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 756.9, ALogP 0.36, HBA 9, HBD 8, PSA 224.09, QED 0.08
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: IBGXJQBCQGQXFQ-JURIQKAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 833, ALogP 2.28, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: SCPWCPHTILIICX-WDBFUDDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 817.99, ALogP 2.77, HBA 8, HBD 6, PSA 203.27, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: XEGINLDCVLRGAF-KUSJRIKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 698.87, ALogP 2.66, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: DXHKHOXQSUXNEN-GFDXZYJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 846.04, ALogP 3.39, HBA 8, HBD 6, PSA 203.27, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCC(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: LNTFQJPSSNUIAA-KUSJRIKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 784.91, ALogP 0.97, HBA 9, HBD 7, PSA 232.37, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RJEUERNNQHNSKG-CCKFTAQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: BFNRVMJMTPNWFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-5-OH-DPAT from Wistar rat frontal region 5-HT1AR incubated for 30 mins
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 467.51, ALogP 3.45, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in NCI-H716 cells assessed as intracellular cAMP level by TR-FRET assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: FRHBHVROLQSPMW-BTYSJIOQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 527.15, ALogP 4.94, HBA 4, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: XAGMUUZPGZWTRP-ZETCQYMHSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.3, ALogP 1.74, HBA 5, HBD 2, PSA 94.55, QED 0.88
Compound (SMILES): CC(C)NCc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cc1
InChIKey: MYHOUKHXSVKHBA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.51, ALogP 5.4, HBA 5, HBD 5, PSA 93.2, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: GOBNGGDCRDDODL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.42, ALogP 2.61, HBA 7, HBD 4, PSA 125.54, QED 0.56
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: POZRVZJJTULAOH-LHZXLZLDSA-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 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 13299.9 nM (pChEMBL 4.880000114440918)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O
InChIKey: WIGIZIANZCJQQY-RUCARUNLSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of N-terminal His-tagged human AKR1C3 expressed in Escherichia coli BL21(Condon Plus) competent cells using 9,10-phenanthrenequinone as substrate in presence of NADPH
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 490.63, ALogP 3.07, HBA 5, HBD 3, PSA 124.68, QED 0.54
Compound (SMILES): CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1O
InChIKey: NKPHEWJJTGPRSL-OCCSQVGLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase Y181C mutant at 35 degC
Measurement: Kd = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 368.37, ALogP 3.07, HBA 5, HBD 3, PSA 115.11, QED 0.7
Compound (SMILES): N=C(N)NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IVGMDANEFALECQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 496.5, ALogP 4.85, HBA 6, HBD 4, PSA 135.76, QED 0.12
Compound (SMILES): N=C(N)Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CTDHLROQTKJDLK-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 544.55, ALogP 6.14, HBA 6, HBD 4, PSA 135.76, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: MBZXDXZGPJKBRJ-WOYTXXSLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3-mediated SK-MEL-24 cell adhesion to fibronectin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 646.66, ALogP -4.23, HBA 10, HBD 12, PSA 339.53, QED 0.03
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MQQUIUGJIRPZPV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29598
Assay: Inhibition of rat uPA
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 468.45, ALogP 4.57, HBA 6, HBD 4, PSA 135.76, QED 0.21
Compound (SMILES): N=C(N)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: WYCVSPRVSFUVMA-UHFFFAOYSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 515.51, ALogP 6.25, HBA 6, HBD 3, PSA 123.73, QED 0.13
Compound (SMILES): N=C(N)c1ccc(CCC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: MWBNFSUYTZMPST-UHFFFAOYSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 543.56, ALogP 6.51, HBA 6, HBD 3, PSA 123.73, QED 0.11
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1
InChIKey: VYDDQNBUEWMIFT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Mus musculus
UniProt: P20918
Assay: Inhibition of mouse plasmin
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 582.55, ALogP 4.48, HBA 8, HBD 6, PSA 193.96, QED 0.11