lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)NC(=O)Cc1ccccc1
InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 178.19, ALogP 0.42, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): C[N+](C)(C)CCO
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: AXRCEOKUDYDWLF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Binding constant for INSR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 515.62, ALogP 4.93, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: JRTIDHTUMYMPRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
InChIKey: WOZSCQDILHKSGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 2.7, HBA 13, HBD 1, PSA 166.98, QED 0.21
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1
InChIKey: VAAUVRVFOQPIGI-SPQHTLEESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using pre-incubation of compound with enzyme
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 17984.2 nM (pChEMBL 4.75)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1O
InChIKey: HAVWRBANWNTOJX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 208.17, ALogP 1.21, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIKey: RGCKGOZRHPZPFP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIKey: CBNCIYNCWVGEKJ-UHFFFAOYSA-M
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human Vitronectin receptor (integrin alphaV-beta3)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21
InChIKey: ZNAPADWWBWFMCQ-HNNXBMFYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.38, ALogP 1.57, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: QBPFLULOKWLNNW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey: ODKNJVUHOIMIIZ-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in permeabilised cells.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 246.19, ALogP -1.68, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): NC(=O)NC(=O)Cc1ccccc1
InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 178.19, ALogP 0.42, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): C[N+](C)(C)CCO
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: AXRCEOKUDYDWLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding constant for JAK3(JH1domain-catalytic) kinase domain
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 515.62, ALogP 4.93, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: JRTIDHTUMYMPRU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
InChIKey: WOZSCQDILHKSGG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 2.7, HBA 13, HBD 1, PSA 166.98, QED 0.21
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1
InChIKey: VAAUVRVFOQPIGI-SPQHTLEESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS in absence of pre-incubation of compound with enzyme
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1O
InChIKey: HAVWRBANWNTOJX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 208.17, ALogP 1.21, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIKey: RGCKGOZRHPZPFP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4543 nM (pChEMBL 5.340000152587891)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIKey: CBNCIYNCWVGEKJ-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21
InChIKey: ZNAPADWWBWFMCQ-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 311.38, ALogP 1.57, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: QBPFLULOKWLNNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey: ODKNJVUHOIMIIZ-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Thymidylate synthase inhibition in L1210 mouse leukemia cells after 2 hr treatment
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 246.19, ALogP -1.68, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): NC(=O)NC(=O)Cc1ccccc1
InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 178.19, ALogP 0.42, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): C[N+](C)(C)CCO
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: AXRCEOKUDYDWLF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 515.62, ALogP 4.93, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: JRTIDHTUMYMPRU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 11532.4 nM (pChEMBL 4.940000057220459)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
InChIKey: WOZSCQDILHKSGG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 2.7, HBA 13, HBD 1, PSA 166.98, QED 0.21
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1
InChIKey: VAAUVRVFOQPIGI-SPQHTLEESA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant human C-terminal His6-tagged FPPS expressed in Escherichia coli BL21 using DMAPP and IPP as substrates pretreated for 15 mins followed by substrates addition and measured after 1 hr by colorimetric method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1O
InChIKey: HAVWRBANWNTOJX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 208.17, ALogP 1.21, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIKey: RGCKGOZRHPZPFP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 after 30 mins by florescence polarization assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIKey: CBNCIYNCWVGEKJ-UHFFFAOYSA-M
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21
InChIKey: ZNAPADWWBWFMCQ-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.38, ALogP 1.57, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: QBPFLULOKWLNNW-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey: ODKNJVUHOIMIIZ-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Thymidylate synthase inhibition in wild type LM cells after 2 hr treatment
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 246.19, ALogP -1.68, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): NC(=O)NC(=O)Cc1ccccc1
InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 178.19, ALogP 0.42, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): C[N+](C)(C)CCO
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: AXRCEOKUDYDWLF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(A829P) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 515.62, ALogP 4.93, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: JRTIDHTUMYMPRU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
InChIKey: WOZSCQDILHKSGG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 2.7, HBA 13, HBD 1, PSA 166.98, QED 0.21
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1
InChIKey: VAAUVRVFOQPIGI-SPQHTLEESA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1O
InChIKey: HAVWRBANWNTOJX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 208.17, ALogP 1.21, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIKey: RGCKGOZRHPZPFP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 after 30 mins by florescence polarization assay
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIKey: CBNCIYNCWVGEKJ-UHFFFAOYSA-M
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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey: ODKNJVUHOIMIIZ-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Thymidylate synthase inhibition in thymidine kinase deficient LM cells after 2 hr treatment
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 246.19, ALogP -1.68, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): NC(=O)NC(=O)Cc1ccccc1
InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 178.19, ALogP 0.42, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): C[N+](C)(C)CCO
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: AXRCEOKUDYDWLF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(D816H) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 515.62, ALogP 4.93, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: JRTIDHTUMYMPRU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
InChIKey: WOZSCQDILHKSGG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 2.7, HBA 13, HBD 1, PSA 166.98, QED 0.21
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1
InChIKey: VAAUVRVFOQPIGI-SPQHTLEESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPP synthase expressed in Escherichia coli S100 using FPP and IPP as substrates preincubated for 15 mins followed by substrate addition measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 28845 nM (pChEMBL 4.539999961853027)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1O
InChIKey: HAVWRBANWNTOJX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 208.17, ALogP 1.21, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIKey: RGCKGOZRHPZPFP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 10 mins
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIKey: CBNCIYNCWVGEKJ-UHFFFAOYSA-M
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha2bbeta3-mediated platelet aggregation in human TRAP-6-activated whole blood for 6 mins by impedence-based aggregometry
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey: ODKNJVUHOIMIIZ-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Thymidylate synthase inhibition in thymidine kinase deficient /TK cells after 2 hr treatment
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 246.19, ALogP -1.68, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): NC(=O)NC(=O)Cc1ccccc1
InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 178.19, ALogP 0.42, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): C[N+](C)(C)CCO
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: AXRCEOKUDYDWLF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(D816V) kinase domain
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 515.62, ALogP 4.93, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: JRTIDHTUMYMPRU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards human CHRM5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
InChIKey: WOZSCQDILHKSGG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 2.7, HBA 13, HBD 1, PSA 166.98, QED 0.21
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1
InChIKey: VAAUVRVFOQPIGI-SPQHTLEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1O
InChIKey: HAVWRBANWNTOJX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 208.17, ALogP 1.21, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIKey: RGCKGOZRHPZPFP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIKey: CBNCIYNCWVGEKJ-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity to alpha2b/beta3 integrin (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey: ODKNJVUHOIMIIZ-RRKCRQDMSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 246.19, ALogP -1.68, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): NC(=O)NC(=O)Cc1ccccc1
InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 178.19, ALogP 0.42, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): C[N+](C)(C)CCO
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: AXRCEOKUDYDWLF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(L576P) kinase domain
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 515.62, ALogP 4.93, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: JRTIDHTUMYMPRU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Binding affinity towards human GABBR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
InChIKey: WOZSCQDILHKSGG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 2.7, HBA 13, HBD 1, PSA 166.98, QED 0.21
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1
InChIKey: VAAUVRVFOQPIGI-SPQHTLEESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1O
InChIKey: HAVWRBANWNTOJX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 208.17, ALogP 1.21, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIKey: RGCKGOZRHPZPFP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in Escherichia coli coexpressing human NADPH-cytochrome P450 reductase using 7-ethoxyresorufin as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIKey: CBNCIYNCWVGEKJ-UHFFFAOYSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-LPO (5-lipoxygenase)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity against integrin alpha2bbeta3 open form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey: ODKNJVUHOIMIIZ-RRKCRQDMSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 246.19, ALogP -1.68, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): NC(=O)NC(=O)Cc1ccccc1
InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 178.19, ALogP 0.42, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): C[N+](C)(C)CCO
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: AXRCEOKUDYDWLF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 515.62, ALogP 4.93, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: JRTIDHTUMYMPRU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
InChIKey: WOZSCQDILHKSGG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 2.7, HBA 13, HBD 1, PSA 166.98, QED 0.21
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1
InChIKey: VAAUVRVFOQPIGI-SPQHTLEESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIKey: RGCKGOZRHPZPFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIKey: CBNCIYNCWVGEKJ-UHFFFAOYSA-M
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity to inhibit Inophore-induced arachidonic acid metabolism (inhibition of TXB2 formation) in rat
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity against integrin alpha2bbeta3 closed form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey: ODKNJVUHOIMIIZ-RRKCRQDMSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 246.19, ALogP -1.68, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): NC(=O)NC(=O)Cc1ccccc1
InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 178.19, ALogP 0.42, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): C[N+](C)(C)CCO
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48