lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)CC1
InChIKey: DVMXMPFGPAWRLB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 437.5, ALogP 1.95, HBA 8, HBD 1, PSA 109.39, QED 0.65
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCC[C@@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: KRQSPIGYXUHKMU-IBGZPJMESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 451.58, ALogP 3.06, HBA 8, HBD 1, PSA 92.32, QED 0.59
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cn3nc(C(F)(F)F)c4ccc(c2c43)N1C
InChIKey: CYRPAUWSHGGREB-NHYWBVRUSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from PKCbeta C1B domain
Measurement: Ki = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 394.4, ALogP 2.44, HBA 5, HBD 2, PSA 69.87, QED 0.7
Compound (SMILES): Cc1nn2cc3c4c(ccc1c42)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3
InChIKey: IYKCWOIZNVHUMI-GUYCJALGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from PKCbeta C1B domain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 1.73, HBA 5, HBD 2, PSA 69.87, QED 0.75
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1
InChIKey: IIBBFGMVMNZMGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(Cl)cc4)cc3c2=O)cc1
InChIKey: URVUJTFFOUHNFN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 448.87, ALogP 3.12, HBA 6, HBD 2, PSA 114.18, QED 0.47
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3ccc(C=C=Cc4ccccc4)cc3c2=O)cc1
InChIKey: WGABLHIJVWTAKI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 394.43, ALogP 4.47, HBA 4, HBD 1, PSA 72.19, QED 0.51
Compound (SMILES): COc1ccc(CC#Cc2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1
InChIKey: HGWNWHHVVVGHQI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 424.46, ALogP 3.75, HBA 5, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(-c4ccccc4)ccc23)C1(C)C
InChIKey: YMSCAKAZSHMHCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 415.58, ALogP 6.6, HBA 3, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): COC(=O)c1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIKey: JAIPFCNJVNJMDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.53, QED 0.54
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: NOZNXSHZCPTGEH-BJPCFZSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 17.59 nM (pChEMBL 7.75)
Descriptors: MW 506.6, ALogP 2.77, HBA 7, HBD 3, PSA 100.49, QED 0.55
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cccc[n+]2[O-])CC3)c1
InChIKey: SELXSHINISBLTM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG potassium channel expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 487.6, ALogP 4.64, HBA 5, HBD 0, PSA 68.95, QED 0.37
Compound (SMILES): O=C(c1cc[n+]([O-])cc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
InChIKey: UVYDBEOMZNPYJF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 457.57, ALogP 4.63, HBA 4, HBD 0, PSA 59.72, QED 0.41
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cc[n+]([O-])cc2)CC3)c1
InChIKey: UEDWHHXUOBFTMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG potassium channel expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 487.6, ALogP 4.64, HBA 5, HBD 0, PSA 68.95, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VXHMITAKWYIILS-FDXPNMITSA-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 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 942.13, ALogP 2.66, HBA 9, HBD 9, PSA 256.95, QED 0.05
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCCN(C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: NDSMOKBIZMIYDJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 423.52, ALogP 2.42, HBA 8, HBD 1, PSA 92.32, QED 0.67
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCC[C@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: KRQSPIGYXUHKMU-LJQANCHMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.58, ALogP 3.06, HBA 8, HBD 1, PSA 92.32, QED 0.59
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cn3ncc4ccc(c2c43)N1C
InChIKey: UWDSNDOLVCLEJW-BBRMVZONSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from PKCbeta C1B domain
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 326.4, ALogP 1.42, HBA 5, HBD 2, PSA 69.87, QED 0.75
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)CC1
InChIKey: ADUMYZLFDDEFPS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 423.52, ALogP 2.42, HBA 8, HBD 1, PSA 92.32, QED 0.65
Compound (SMILES): CCc1ccc(NC(=N)N)cc1
InChIKey: UOSZGPBYQCNGKB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: log1/Ki value was calculated against Urokinase-type plasminogen activator
Measurement: Ki = 90782.05 nM (pChEMBL 4.039999961853027)
Descriptors: MW 163.22, ALogP 1.55, HBA 1, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12
InChIKey: GPGOCTLAUAHUQO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): COC(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIKey: RHWQBDCMIUUGLN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 408.46, ALogP 3.83, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(CN)ccc23)C1(C)C
InChIKey: UDXLKGUOQBNFSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 368.52, ALogP 4.39, HBA 4, HBD 1, PSA 57.25, QED 0.8
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(C#N)ccc23)C1(C)C
InChIKey: LJZLIPSTUBWUJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.49, ALogP 4.8, HBA 4, HBD 0, PSA 55.02, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: HAILKAWGCAASKR-CMZTTYMZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 27.18 nM (pChEMBL 7.570000171661377)
Descriptors: MW 504.58, ALogP 2.54, HBA 7, HBD 3, PSA 108.33, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XHJXRHNUFXHMEV-REAJPLCASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1079.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: AWLKNBWKVMBAKT-FDXPNMITSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 943.11, ALogP 3.08, HBA 10, HBD 8, PSA 254.15, QED 0.05
Compound (SMILES): O=C(c1ccncn1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
InChIKey: GDZWYFZOGVMUEB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 442.56, ALogP 4.79, HBA 5, HBD 0, PSA 58.56, QED 0.57
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: QIPISTDFCOPXCR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium current expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 409.49, ALogP 2.03, HBA 8, HBD 1, PSA 92.32, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QZWWFDLISA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CCCCN1C(=O)C(Cc2ccccc2)NC(=O)c2ccccc21
InChIKey: XQZLCAHTPXINJY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 3.17, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QAETUUGQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): O=C1NC(Cc2ccccc2)C(=O)N(Cc2ccccc2-c2ccccc2)c2ccccc21
InChIKey: RONAYXZXQCHUAB-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 432.52, ALogP 5.24, HBA 2, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): CCCN1C(=O)C(Cc2ccccc2)NC(=O)c2ccccc21
InChIKey: SWJAFTBYNQPGLT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 308.38, ALogP 2.78, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)c1
InChIKey: AANVAJYRZQWBOW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.45, ALogP 2.48, HBA 7, HBD 2, PSA 123.41, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccncc4)cc3c2=O)cc1
InChIKey: AJEGOTWMEXMHFK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 415.41, ALogP 1.86, HBA 7, HBD 2, PSA 127.07, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)cc1
InChIKey: YOFJHCFIKFPSLE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.72 nM (pChEMBL 8.170000076293945)
Descriptors: MW 444.45, ALogP 2.48, HBA 7, HBD 2, PSA 123.41, QED 0.45
Compound (SMILES): O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1cccc(Cl)c1
InChIKey: HDNMYVBBUPHVAM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.87, ALogP 4.69, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIKey: AOWUKXFBPGVBDW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.5, ALogP 2.69, HBA 5, HBD 1, PSA 95.05, QED 0.5
Compound (SMILES): N#Cc1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIKey: RCZSEZGNROFIGF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 375.43, ALogP 3.91, HBA 4, HBD 0, PSA 58.68, QED 0.51
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(-c4ccccc4)cc23)C1(C)C
InChIKey: AVZZJQBTDOHRFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 415.58, ALogP 6.6, HBA 3, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PEATXQQSUKEHHE-KFIZHRIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 849.99, ALogP 0.01, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): CC(=O)CCCCC[C@H](NC1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: KQYOQEZNUIXORM-AIBWNMTMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.63, ALogP 4.69, HBA 6, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): CC(=O)CCCCC[C@H](NC1CCCCN1C)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: CIUMTXQEHQJOHY-PMCHYTPCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 from human HeLa cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.61, ALogP 5.23, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CC(=O)CCCCC[C@H](Nc1cncs1)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: DOEIGWXAPHHZRA-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 from human HeLa cells
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 421.57, ALogP 5.77, HBA 5, HBD 2, PSA 71.09, QED 0.39
Compound (SMILES): CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: BGIHRGIMRVRYKO-CYDGBPFRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 496.53, ALogP -3.68, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CCCCCCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: JNEZPOFKGHMQAC-XSLAGTTESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 538.65, ALogP -1.65, HBA 7, HBD 8, PSA 218.84, QED 0.08
Compound (SMILES): O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N(Cc2ccc3ccccc3c2)c2cc(Cl)ccc21
InChIKey: KYBZSOAEPBZBSJ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.97, ALogP 5.86, HBA 2, HBD 2, PSA 65.2, QED 0.34
Compound (SMILES): COc1cc(CNC(=O)c2ccc3ncn(Cc4ccc(F)cc4)c(=O)c3c2)ccn1
InChIKey: AURPLPVPCDLQBS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.43, ALogP 2.92, HBA 6, HBD 1, PSA 86.11, QED 0.52
Compound (SMILES): O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1cc(F)c(O)c(F)c1
InChIKey: HVWRJWLBELGFOQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.4, ALogP 4.02, HBA 4, HBD 1, PSA 55.12, QED 0.53
Compound (SMILES): NC(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIKey: IHAOAKQKZVQAQJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.45, ALogP 3.14, HBA 4, HBD 1, PSA 77.98, QED 0.54
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIKey: ICGYHHIJQXSEQH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 394.43, ALogP 3.74, HBA 4, HBD 1, PSA 72.19, QED 0.54
Compound (SMILES): COC(=O)c1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: WXNGKWCJSFHFSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.53, QED 0.54
Compound (SMILES): COCc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: FRSWCIYESSAJBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.53, ALogP 5.08, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccc1
InChIKey: JTROBHIBXSVMKT-ZENJXJHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 446.55, ALogP 2.75, HBA 5, HBD 3, PSA 82.03, QED 0.67
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(CO)cc23)C1(C)C
InChIKey: QCHYCIPXDVXRRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 369.51, ALogP 4.43, HBA 4, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: NOZNXSHZCPTGEH-TWECRCJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 6.83 nM (pChEMBL 8.170000076293945)
Descriptors: MW 506.6, ALogP 2.77, HBA 7, HBD 3, PSA 100.49, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(C)c(CN[C@@H](CCCCCC(C)=O)C(=O)Nc3nc(-c4ccccc4)cs3)c2c1
InChIKey: BSAUJKOGNGJSIC-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 from human HeLa cells
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 518.68, ALogP 6.24, HBA 6, HBD 3, PSA 96.11, QED 0.18
Compound (SMILES): COc1ccc2[nH]c(C)c(CN[C@@H](CCCCCC(C)=O)C(=O)Nc3cccc(-c4ccccc4)c3)c2c1
InChIKey: LGSFNRNTFPEYSX-HKBQPEDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 from human HeLa cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 511.67, ALogP 6.79, HBA 4, HBD 3, PSA 83.22, QED 0.17
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
InChIKey: KHWFDRKDQCSBEW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 441.58, ALogP 5.39, HBA 4, HBD 0, PSA 45.67, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(/C=C/CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: ALYLGVYHLHSTHO-HWKANZROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.49, ALogP 4.5, HBA 6, HBD 3, PSA 105.82, QED 0.38
Compound (SMILES): O=C(NO)c1cc2cc(NC(=O)c3cccc4ccccc34)ccc2s1
InChIKey: FSBZYLBTSUIPTL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 362.41, ALogP 4.43, HBA 4, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): O=C(CCCCCSc1nc(-c2ccccc2)cc(=O)[nH]1)NO
InChIKey: YOKJODNAAKQIBZ-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 333.41, ALogP 2.59, HBA 5, HBD 3, PSA 95.08, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-YTWAJWBKSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-RCWTZXSCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): O=C1NC(Cc2ccccc2)C(=O)N(Cc2ccc3ccccc3c2)c2cc(Cl)ccc21
InChIKey: BZDRLTZGNVDUFJ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 440.93, ALogP 5.38, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): Clc1ccc(OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: ZSEJKLXYMYILHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.11, ALogP 6.32, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): NCCCCC1NC(=O)c2ccc(Cl)cc2N(Cc2ccccc2)C1=O
InChIKey: YJDGJKULBWAHHK-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 371.87, ALogP 3.11, HBA 3, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey: DWRKFAJEBUWTQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.2, ALogP 3.26, HBA 5, HBD 0, PSA 49.17, QED 0.86
Compound (SMILES): CS(=O)(=O)OCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey: QIMASXGTWQEFGS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 408.26, ALogP 1.83, HBA 8, HBD 0, PSA 92.54, QED 0.67
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NCc1ccccc1
InChIKey: ZVJJJFLRYHVRLN-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 259.31, ALogP 1.28, HBA 4, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3ncn(Cc4ccc(OC)cc4)c(=O)c3c2)cc1
InChIKey: DOADCMDDDNIBIH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 429.48, ALogP 3.39, HBA 6, HBD 1, PSA 82.45, QED 0.49
Compound (SMILES): COc1cccc(CNC(=O)c2ccc3ncn(Cc4ccc(F)cc4)c(=O)c3c2)c1
InChIKey: ZQVGPQMOIOLUQX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 417.44, ALogP 3.52, HBA 5, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1
InChIKey: WMRPTLRLGQOISA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.46, ALogP 3.08, HBA 6, HBD 2, PSA 110.52, QED 0.45
Compound (SMILES): O=C(OCc1ccccc1)c1cn2c(=O)n(Cc3ccccc3)c(=O)cc2s1
InChIKey: PLBINCOCFGQAJM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13-mediated type 2 collagen cleavage
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 392.44, ALogP 2.93, HBA 7, HBD 0, PSA 69.78, QED 0.49
Compound (SMILES): O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1ccc(-c2nn[nH]n2)cc1
InChIKey: FWRSYWBCZFQNKX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 418.46, ALogP 3.22, HBA 6, HBD 1, PSA 89.35, QED 0.45
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(CN)cc23)C1(C)C
InChIKey: IRTBNEISJSBZBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.52, ALogP 4.39, HBA 4, HBD 1, PSA 57.25, QED 0.8
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C1(CCCCC1)C(=O)N2
InChIKey: YWZHBLDQJCSKRB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 323.37, ALogP 3.86, HBA 3, HBD 1, PSA 57.82, QED 0.87
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(C#N)cc23)C1(C)C
InChIKey: ZZTPACIJHCBASD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.49, ALogP 4.8, HBA 4, HBD 0, PSA 55.02, QED 0.73
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)CCN1CCCCC1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HJYQTADAMJLXQM-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 from human HeLa cells
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 544.74, ALogP 5.39, HBA 4, HBD 3, PSA 94.3, QED 0.22
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccc(Cl)cc2)CC3)c1
InChIKey: WUCNLBAXCJABQR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.06, ALogP 6.66, HBA 4, HBD 0, PSA 42.01, QED 0.38
Compound (SMILES): N=C(N)NCCCC1NC(=O)c2ccc(Cl)cc2N(Cc2ccccc2)C1=O
InChIKey: CWVXKDNUHVPLLR-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 30650 nM (pChEMBL 4.510000228881836)
Descriptors: MW 399.88, ALogP 2.25, HBA 3, HBD 4, PSA 111.31, QED 0.34
Compound (SMILES): Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1
InChIKey: HJJVPARKXDDIQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.07, ALogP 3.66, HBA 4, HBD 0, PSA 39.94, QED 0.77
Compound (SMILES): Cc1cccc2c1N(Cc1ccccc1)C(=O)C(Cc1cn(Cc3ccccc3)c3ccccc13)NC2=O
InChIKey: AZKFUYPRWRRXSX-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.61, ALogP 5.89, HBA 3, HBD 1, PSA 54.34, QED 0.32
Compound (SMILES): Clc1ccc(Cn2cc(-c3ccncc3)cn2)c(Cl)c1
InChIKey: DCMHHJQTRGXPBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.18, ALogP 4.3, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cc1cc(C(C)(C)NC(=O)C(Br)C(C)(C)C)cc(C)n1
InChIKey: AOEMSQHYYYHFRN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 341.29, ALogP 3.86, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C1(CCCC1)C(=O)N2
InChIKey: BWIVIIVAVHAPAO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 309.34, ALogP 3.47, HBA 3, HBD 1, PSA 57.82, QED 0.88
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCBr)cc23)C1(C)C
InChIKey: OGLYPVVVWXXRJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.48, ALogP 6.49, HBA 4, HBD 0, PSA 40.46, QED 0.23
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2
InChIKey: KIOOLNRTWPFVHX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 283.31, ALogP 2.93, HBA 3, HBD 1, PSA 57.82, QED 0.87
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCO)cc23)C1(C)C
InChIKey: XKZHZNUJAKUQJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.59, ALogP 5.08, HBA 5, HBD 1, PSA 60.69, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHZACAASEFWFDZ-KFIZHRIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 849.99, ALogP 0.01, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)c1cnns1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: IREBSHYBQWPVAE-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 from human HeLa cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 517.66, ALogP 4.68, HBA 6, HBD 3, PSA 116.84, QED 0.22
Compound (SMILES): COC(=O)[C@H]1[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]21
InChIKey: DOGTZVFGDIJEBQ-MGTWRFQISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor mediated WM115 cell adhesion to vitronectin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.59, ALogP -4.13, HBA 9, HBD 9, PSA 271, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-NAKRPEOUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): N=C(N)NCCCC1NC(=O)c2ccccc2N(Cc2ccccc2)C1=O
InChIKey: ISYKEWZFNMQKFW-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.6, HBA 3, HBD 4, PSA 111.31, QED 0.35
Compound (SMILES): O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: YEQKJKZQLXZDFA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.46, ALogP 4.06, HBA 2, HBD 2, PSA 65.2, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2cc(-c3ccncc3)cn2)cc1
InChIKey: CQAZSXLFKOPBIY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 313.38, ALogP 2.4, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): O=C1NC(Cc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: NXEAZDQUXPQNGE-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 3.57, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccccc3)nc(-c3cccnc3)n2)nc1
InChIKey: NMEUHELRRBWEPG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 354.42, ALogP 3.92, HBA 6, HBD 1, PSA 76.48, QED 0.59
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccccc3)nc(-c3ccncc3)n2)nc1
InChIKey: XCYJXGREMGRASS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 354.42, ALogP 3.92, HBA 6, HBD 1, PSA 76.48, QED 0.59
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccccc3)nc(-c3ccccn3)n2)nc1
InChIKey: QERIBPHEBTWPBO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 354.42, ALogP 3.92, HBA 6, HBD 1, PSA 76.48, QED 0.59
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1F)C(C)(C)C(=O)N2
InChIKey: SBURKTXWJASIPG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 283.31, ALogP 2.93, HBA 3, HBD 1, PSA 57.82, QED 0.87
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc(NS(C)(=O)=O)c23)C1(C)C
InChIKey: IMVPJCWCKUNHSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.6, ALogP 3.21, HBA 6, HBD 1, PSA 80.64, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2C(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WUPNBGOBZWSAPY-RUPCYPOASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 884.01, ALogP 0.77, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc([N+](=O)[O-])c1
InChIKey: NDNMHHFETMBSOL-XGTKUTNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 491.54, ALogP 2.66, HBA 7, HBD 3, PSA 125.17, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
InChIKey: RGZNEXHZUKHBNS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG potassium channel expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 475.03, ALogP 6.65, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: PHFUCJXOLZAQNH-OTMOLZNZSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 498.75, ALogP 7.66, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): FCCCOc1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: XWFSWRARAVLBFN-ICSRJNTNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.48, ALogP 4.25, HBA 4, HBD 1, PSA 30.49, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: FBYDVYUKCVAEAU-WMZOPIPTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.45, ALogP 3.3, HBA 5, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): FCCOc1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: JTLPJEXKDFZLAY-HKUYNNGSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 347.46, ALogP 3.86, HBA 4, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: SLTMEZLQPRTTBL-WYUUTHIRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCCC2)nc(-c2ccncc2)n1
InChIKey: SGDGSDPRWPCTHO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 318.4, ALogP 1.68, HBA 6, HBD 0, PSA 76.05, QED 0.85
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIKey: XVESHLWLQJLGGM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 317.41, ALogP 2.29, HBA 5, HBD 0, PSA 63.16, QED 0.87
Compound (SMILES): CCOC(=O)C(Cc1ccc(Cl)cc1Cl)c1ccno1
InChIKey: AXKQUNLOEFWORV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 314.17, ALogP 3.87, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(CNS(=O)(=O)c3ccccc3)on2)cc1
InChIKey: GHLQJCUCOQSQFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 344.39, ALogP 2.83, HBA 5, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: LYDVUNMUKWQJAS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.76, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc(N)c23)C1(C)C
InChIKey: XCBYGYHHTWZKKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 369.51, ALogP 3.42, HBA 5, HBD 1, PSA 60.49, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc2c1c(C(=O)C1C(C)(C)C1(C)C)cn2CCN1CCOCC1
InChIKey: OCDPRZTVUBXJND-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 411.55, ALogP 3.8, HBA 5, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccc1
InChIKey: JTROBHIBXSVMKT-XGTKUTNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 9.72 nM (pChEMBL 8.010000228881836)
Descriptors: MW 446.55, ALogP 2.75, HBA 5, HBD 3, PSA 82.03, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: VANVVYOTKNTIED-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 327.38, ALogP 2.58, HBA 5, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CSc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: ZWMWTNKSRCRPSI-WMZOPIPTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 90.88 nM (pChEMBL 7.039999961853027)
Descriptors: MW 315.44, ALogP 3.52, HBA 4, HBD 1, PSA 30.49, QED 0.86