lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: VRQOJSPHGRFTBR-VMPREFPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 427.59, ALogP 5.75, HBA 3, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3ccc(F)cc3)C[C@@H]1O2
InChIKey: AAGKZYYLJCIWKQ-VMPREFPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.58, ALogP 5.89, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3ccccc3F)C[C@@H]1O2
InChIKey: DKZOPNMVUJOXRV-VMPREFPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.58, ALogP 5.89, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCCc3ccccc3)C[C@@H]1O2
InChIKey: RGIHZEBFKDBGLU-KYJUHHDHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 441.62, ALogP 6.14, HBA 3, HBD 1, PSA 32.7, QED 0.4
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3ccc(C(F)(F)F)cc3)C[C@@H]1O2
InChIKey: XRBIPJDATYXOKH-VMPREFPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 495.59, ALogP 6.77, HBA 3, HBD 1, PSA 32.7, QED 0.35
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2
InChIKey: JANNWATVAWEGEY-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.53, ALogP 4.92, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3ccccc3C(F)(F)F)C[C@@H]1O2
InChIKey: HPDNBYLYKPITBH-VMPREFPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 495.59, ALogP 6.77, HBA 3, HBD 1, PSA 32.7, QED 0.35
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCCCc3ccccc3)C[C@@H]1O2
InChIKey: NAGYZTGPTYDRMQ-CONSDPRKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 455.64, ALogP 6.53, HBA 3, HBD 1, PSA 32.7, QED 0.35
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3cccc(C(F)(F)F)c3)C[C@@H]1O2
InChIKey: XWDGKVHZDAUUHX-VMPREFPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 495.59, ALogP 6.77, HBA 3, HBD 1, PSA 32.7, QED 0.35
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: VVAUJGRUARTNBV-KYJUHHDHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.62, ALogP 6.14, HBA 3, HBD 1, PSA 32.7, QED 0.4
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CCc3ccc(F)cc3)C[C@@H]1O2
InChIKey: UINYCIYEIIVYEA-KYJUHHDHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 459.61, ALogP 6.28, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CCc3ccccc3F)C[C@@H]1O2
InChIKey: PDPBVYPSZLWGOI-KYJUHHDHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 459.61, ALogP 6.28, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CCc3ccc(C(F)(F)F)cc3)C[C@@H]1O2
InChIKey: VXBHWQCEDNMXSE-KYJUHHDHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 509.61, ALogP 7.16, HBA 3, HBD 1, PSA 32.7, QED 0.31
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2
InChIKey: XQXRLEVMBWPGQK-UIOOFZCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 391.56, ALogP 5.31, HBA 3, HBD 1, PSA 32.7, QED 0.62
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CCc3ccccc3C(F)(F)F)C[C@@H]1O2
InChIKey: JGYRRQGTAWMJLO-KYJUHHDHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 509.61, ALogP 7.16, HBA 3, HBD 1, PSA 32.7, QED 0.31
Compound (SMILES): CCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c21
InChIKey: YFLIOQCMPHQKCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.54, ALogP 4.51, HBA 4, HBD 1, PSA 60.33, QED 0.77
Compound (SMILES): CCCCn1cc(C(=O)NC(C)(C)C)c(=O)c2cccc(OC)c21
InChIKey: YXQBNDKQWYTFCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 3.34, HBA 4, HBD 1, PSA 60.33, QED 0.91
Compound (SMILES): CCCCn1cc(C(=O)NC2CCCC2)c(=O)c2cccc(OC)c21
InChIKey: AODQAZVAXXWDGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 3.48, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): CCCCn1cc(C(=O)NCC2CC2)c(=O)c2cccc(OC)c21
InChIKey: GCOLZBOPIXIWIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 2.95, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: WWSNGYQKCSGBIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated RNA-dependent DNA polymerase activity after 30 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.82, ALogP 4.23, HBA 5, HBD 2, PSA 66.38, QED 0.69
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: VRZLSVGMCKERGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated RNA-dependent DNA polymerase activity after 30 mins
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 338.37, ALogP 3.72, HBA 5, HBD 2, PSA 66.38, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: PMVVPLDTDILEGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated RNA-dependent DNA polymerase activity after 30 mins
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 396.48, ALogP 5.25, HBA 5, HBD 2, PSA 66.38, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: ILQJMDPRXIVLIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated RNA-dependent DNA polymerase activity after 30 mins
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 356.36, ALogP 3.86, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): Cc1ccc(-c2csc(N/N=C3\C(=O)Nc4ccccc43)n2)cc1
InChIKey: IFQSGBUFPMRAER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated RNA-dependent DNA polymerase activity after 30 mins
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.4, ALogP 3.89, HBA 5, HBD 2, PSA 66.38, QED 0.71
Compound (SMILES): COc1ccc(-c2csc(N/N=C3\C(=O)Nc4ccccc43)n2)cc1
InChIKey: VNAFIRMQVZHMFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated RNA-dependent DNA polymerase activity after 30 mins
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 350.4, ALogP 3.59, HBA 6, HBD 2, PSA 75.61, QED 0.71
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIKey: QEBIBNVXBMTMOV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated RNA-dependent DNA polymerase activity after 30 mins
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 389.27, ALogP 4.89, HBA 5, HBD 2, PSA 66.38, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1CC(c2ccc(O)cc2)=NO1
InChIKey: PWHRJNBVHWTIRA-JTQLQIEISA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant macrophage migration inhibitory factor tautomerase activity expressed in Escherichia coli BL21(DE3) using L-dopachrome methyl ester as substrate incubated with protein prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 221.21, ALogP 1.06, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): Oc1ccc(CCN=C=S)cc1
InChIKey: DDWUOCNNMSTNMY-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 179.24, ALogP 2.04, HBA 3, HBD 1, PSA 32.59, QED 0.57
Compound (SMILES): Oc1cccc(CCN=C=S)c1
InChIKey: YTODLFMLAGOCPV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 179.24, ALogP 2.04, HBA 3, HBD 1, PSA 32.59, QED 0.57
Compound (SMILES): Oc1ccc(CCN=C=S)cc1O
InChIKey: PCQBHPIKVHRODR-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 195.24, ALogP 1.74, HBA 4, HBD 2, PSA 52.82, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(CCN=C=S)cc1
InChIKey: LETCFWAXTUHGOE-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 231.24, ALogP 3.35, HBA 2, HBD 0, PSA 12.36, QED 0.57
Compound (SMILES): S=C=NCCc1ccc(Cl)cc1
InChIKey: MRJJYUJULSZFDV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 197.69, ALogP 2.99, HBA 2, HBD 0, PSA 12.36, QED 0.54
Compound (SMILES): CC(CN=C=S)c1ccc(O)cc1
InChIKey: WTDFRIJJYCZRLG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 193.27, ALogP 2.6, HBA 3, HBD 1, PSA 32.59, QED 0.59
Compound (SMILES): Fc1ccc(CN=C=S)cc1
InChIKey: LPVNPJMEWWUFHD-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant macrophage migration inhibitory factor tautomerase activity expressed in Escherichia coli DH5alpha using L-dopachrome methyl ester as substrate incubated for 5 mins prior to substrate addition measured 24 months post determination of initial value by spectrophotometric analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 167.21, ALogP 2.43, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Fc1cccc(CN=C=S)c1
InChIKey: CCKNPKNHNFDGND-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant macrophage migration inhibitory factor tautomerase activity expressed in Escherichia coli DH5alpha using L-dopachrome methyl ester as substrate incubated for 5 mins prior to substrate addition measured 24 months post determination of initial value by spectrophotometric analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 167.21, ALogP 2.43, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CN=C=S)cc1
InChIKey: ULZLNKDNBDCKLD-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 228.3, ALogP 0.94, HBA 4, HBD 1, PSA 72.52, QED 0.62
Compound (SMILES): S=C=NCc1ccc2c(c1)OCO2
InChIKey: PUJWRDBPAFJUJW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 193.23, ALogP 2.02, HBA 4, HBD 0, PSA 30.82, QED 0.53
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CC=C(c4cn(Cc5ccccc5)c5ccccc45)CC3)cc2N1
InChIKey: PJDFUWIIHYWFLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 505.66, ALogP 6.52, HBA 4, HBD 1, PSA 46.5, QED 0.26
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CC=C(c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)CC3)cc2N1
InChIKey: POTCTIWPEKKBBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 555.7, ALogP 5.71, HBA 6, HBD 1, PSA 80.64, QED 0.27
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCC(c4cn(Cc5ccccc5)c5ccccc45)CC3)cc2N1
InChIKey: BDRBUIOJOVVPMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 507.68, ALogP 6.61, HBA 4, HBD 1, PSA 46.5, QED 0.26
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCC(c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)CC3)cc2N1
InChIKey: YYUSYSDMZDYQHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 557.72, ALogP 5.8, HBA 6, HBD 1, PSA 80.64, QED 0.26
Compound (SMILES): O=C1CCc2ccc(OCCCCNCCc3cn(Cc4ccccc4)c4ccccc34)cc2N1
InChIKey: FDGNQWITRXOPIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.61, ALogP 5.57, HBA 4, HBD 2, PSA 55.29, QED 0.28
Compound (SMILES): O=C1CCc2ccc(OCCCCNCCc3cn(S(=O)(=O)c4ccccc4)c4ccccc34)cc2N1
InChIKey: IJFJQGSENNDENR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 517.65, ALogP 4.75, HBA 6, HBD 2, PSA 89.43, QED 0.28
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5Cc4ccccc4)CC3)cc2N1
InChIKey: PRFXSTWAKKZDRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.67, ALogP 5.56, HBA 5, HBD 1, PSA 49.74, QED 0.3
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)cc2N1
InChIKey: MVUPPHQTJNNNFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 558.7, ALogP 4.74, HBA 7, HBD 1, PSA 83.88, QED 0.3
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5Cc4ccccc4F)CC3)cc2N1
InChIKey: TUDBHIHVRZUNSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 526.66, ALogP 5.69, HBA 5, HBD 1, PSA 49.74, QED 0.28
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5Cc4cccc(F)c4)CC3)cc2N1
InChIKey: RUARTZMULZTFHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.66, ALogP 5.69, HBA 5, HBD 1, PSA 49.74, QED 0.28
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5Cc4ccc(F)cc4)CC3)cc2N1
InChIKey: CCMLDGCVAGTXJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 526.66, ALogP 5.69, HBA 5, HBD 1, PSA 49.74, QED 0.28
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cc2N1
InChIKey: DKDBPNNUSSEBFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 543.11, ALogP 6.21, HBA 5, HBD 1, PSA 49.74, QED 0.26
Compound (SMILES): NC(=O)c1ccccc1OCCCN1CC=C(c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIKey: FPGKBFKWSRCNIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 465.6, ALogP 5.35, HBA 4, HBD 1, PSA 60.49, QED 0.34
Compound (SMILES): NC(=O)c1ccccc1OCCCN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: GUZVTLAJXNRRJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 515.64, ALogP 4.54, HBA 6, HBD 1, PSA 94.63, QED 0.33
Compound (SMILES): NC(=O)c1ccccc1OCCCN1CCC(c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIKey: SJIGBFSVBCOEAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 467.61, ALogP 5.44, HBA 4, HBD 1, PSA 60.49, QED 0.33
Compound (SMILES): NC(=O)c1ccccc1OCCCN1CCC(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: FTOJNYBTEQZZPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.65, ALogP 4.63, HBA 6, HBD 1, PSA 94.63, QED 0.33
Compound (SMILES): NC(=O)c1ccccc1OCCCNCCc1cn(Cc2ccccc2)c2ccccc12
InChIKey: AXEPKFMEASEADG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.55, ALogP 4.39, HBA 4, HBD 2, PSA 69.28, QED 0.35
Compound (SMILES): NC(=O)c1ccccc1OCCCNCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: STHXBYBOTUFDBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 477.59, ALogP 3.58, HBA 6, HBD 2, PSA 103.42, QED 0.32
Compound (SMILES): NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3Cc2ccccc2)CC1
InChIKey: RODUYAHDHBLXFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 468.6, ALogP 4.38, HBA 5, HBD 1, PSA 63.73, QED 0.37
Compound (SMILES): NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3Cc2ccccc2F)CC1
InChIKey: UPCMRVZQJLKQQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 486.59, ALogP 4.52, HBA 5, HBD 1, PSA 63.73, QED 0.35
Compound (SMILES): NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3Cc2cccc(F)c2)CC1
InChIKey: VVKLFXHTLGCGNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 486.59, ALogP 4.52, HBA 5, HBD 1, PSA 63.73, QED 0.35
Compound (SMILES): NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3Cc2ccc(F)cc2)CC1
InChIKey: CCPODSOEHBIKBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 486.59, ALogP 4.52, HBA 5, HBD 1, PSA 63.73, QED 0.35
Compound (SMILES): NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3Cc2cccc(Cl)c2)CC1
InChIKey: TXNIRSWZVDUVJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 503.05, ALogP 5.03, HBA 5, HBD 1, PSA 63.73, QED 0.33
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)cc2N1
InChIKey: HIURADGFEHNSHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 544.68, ALogP 4.35, HBA 7, HBD 1, PSA 83.88, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCOc4ccc5ccoc5c4)CC3)cccc21
InChIKey: VFHUXBVWZQEOJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 515.64, ALogP 5.22, HBA 7, HBD 0, PSA 67.92, QED 0.26
Compound (SMILES): NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: KWZBJWOQFABHPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 518.64, ALogP 3.57, HBA 7, HBD 1, PSA 97.87, QED 0.34
Compound (SMILES): NC(=O)c1ccccc1OCCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: UQFXXDIPHBBVJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 532.67, ALogP 3.96, HBA 7, HBD 1, PSA 97.87, QED 0.31
Compound (SMILES): CC(C)Oc1ccccc1OCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: KSMMWWDYFYFBQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor expressed in CHOK1 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 533.69, ALogP 5.26, HBA 7, HBD 0, PSA 64.01, QED 0.26
Compound (SMILES): CC(C)Oc1ccccc1OCCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: ATBHOQNWZSXLBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor expressed in CHOK1 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 547.72, ALogP 5.65, HBA 7, HBD 0, PSA 64.01, QED 0.23
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCOc4ccccc4)CC3)cccc21
InChIKey: VESLKGGUOOCKRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor expressed in CHOK1 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 475.61, ALogP 4.47, HBA 6, HBD 0, PSA 54.78, QED 0.35
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCOc4ccccc4)CC3)cccc21
InChIKey: GRVLMLNWRPYTRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor expressed in CHOK1 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 489.64, ALogP 4.86, HBA 6, HBD 0, PSA 54.78, QED 0.31
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCOc4ccc(F)cc4)CC3)cccc21
InChIKey: CCHZUMWJDOCSOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor expressed in CHOK1 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 493.6, ALogP 4.61, HBA 6, HBD 0, PSA 54.78, QED 0.34
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCOc4ccc(F)cc4)CC3)cccc21
InChIKey: OGRCTWORYPUCJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor expressed in CHOK1 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 507.63, ALogP 5, HBA 6, HBD 0, PSA 54.78, QED 0.3
Compound (SMILES): COc1cccc2c(=O)c(C(=O)NC(C)(C)C)cn(CCCF)c12
InChIKey: FTOCJIOLVFXZMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.39, ALogP 2.9, HBA 4, HBD 1, PSA 60.33, QED 0.91
Compound (SMILES): CCOCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c21
InChIKey: FXZFAZROTLMFTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 3.75, HBA 5, HBD 1, PSA 69.56, QED 0.69
Compound (SMILES): CCOCCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cccc(OC)c21
InChIKey: QKCBUMJCRHUCAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 3.02, HBA 5, HBD 1, PSA 69.56, QED 0.57
Compound (SMILES): CCOCCn1cc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)c(=O)c2cccc(OC)c21
InChIKey: LIPHFEVGKVUDBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.54, ALogP 2.86, HBA 6, HBD 2, PSA 89.79, QED 0.65
Compound (SMILES): CCOCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(O[11CH3])c21
InChIKey: FXZFAZROTLMFTB-JVVVGQRLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 424.54, ALogP 3.75, HBA 5, HBD 1, PSA 69.56, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1Cl
InChIKey: GWVWYFGGDPKPQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 447.36, ALogP 4.83, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: CTSPVOIVQCLQLX-JTQLQIEISA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 433.45, ALogP 0.73, HBA 7, HBD 6, PSA 191.26, QED 0.28
Compound (SMILES): Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: HQPQAUMWVMDRCN-NSHDSACASA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): Nc1nc2[nH]cc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: JLRJTWXBYRMGEB-LBPRGKRZSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): Nc1nc2[nH]cc(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: ARIQPXNXGFKWNW-ZDUSSCGKSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 475.53, ALogP 1.9, HBA 7, HBD 6, PSA 191.26, QED 0.21
Compound (SMILES): Nc1nc2[nH]cc(CCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: BSXZWPIJIYKAQE-AWEZNQCLSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.55, ALogP 2.29, HBA 7, HBD 6, PSA 191.26, QED 0.2
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccccc1
InChIKey: UICKKEXHGQXSQJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.43, ALogP 2.94, HBA 6, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1cccc(Cl)c1
InChIKey: JTKGCBSVSMENSY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.88, ALogP 3.6, HBA 6, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(Cl)cc1
InChIKey: BGZRPCJRWKJCDU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 396.88, ALogP 3.6, HBA 6, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): CN(CCO)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
InChIKey: XJKWUSYIOHJDIM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB-2 intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELVAKKK-CONH2 as substrate after 10 mins by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.5, ALogP 3.59, HBA 8, HBD 2, PSA 91.99, QED 0.41
Compound (SMILES): [O-][S+]1CCN(Cc2ccc(-c3cc4c(Nc5ccc(OCc6cccc(F)c6)cc5)ncnc4cn3)o2)CC1
InChIKey: XVYFFLKPJMPMPH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB-2 intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELVAKKK-CONH2 as substrate after 10 mins by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 543.62, ALogP 5.31, HBA 8, HBD 1, PSA 99.37, QED 0.26
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
InChIKey: LOOADDNERSICKU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB-2 intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELVAKKK-CONH2 as substrate after 10 mins by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.62, ALogP 4.74, HBA 9, HBD 2, PSA 119.24, QED 0.23
Compound (SMILES): CC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCc2ccccc2)c2ccc3ccccc3c21.[Br-]
InChIKey: NLSVHHVYIAAKOR-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT5 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 665.95, ALogP 11.87, HBA 1, HBD 0, PSA 6.25, QED 0.13
Compound (SMILES): CCCCN1/C(=C/C=C/c2sc3ccc(Br)cc3[n+]2CCCC)Sc2ccc(Br)cc21.[I-]
InChIKey: SOTSQINELSAPMT-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT5 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 579.45, ALogP 8.78, HBA 3, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): C(/C=C/c1sc2c3ccccc3ccc2[n+]1CCCc1ccccc1)=C1/Sc2c(ccc3ccccc23)N1CCCc1ccccc1.[I-]
InChIKey: RUWWPKPJOAZBIT-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT8 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 645.92, ALogP 11.23, HBA 3, HBD 0, PSA 7.12, QED 0.14
Compound (SMILES): CCCCN1/C(=C/C=C(Br)/C=C/C2=[N+](CCCC)c3ccc(Br)cc3C2(C)C)C(C)(C)c2cc(Br)ccc21.[I-]
InChIKey: LLDCJQQWMKMDPX-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT8 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 84900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 704.41, ALogP 10.7, HBA 1, HBD 0, PSA 6.25, QED 0.19
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(F)c(Cl)c1
InChIKey: ZFIVXDMTQOXNGE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.87, ALogP 3.74, HBA 6, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(Cl)c(F)c1
InChIKey: JHIUSYBBQGEJOA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.87, ALogP 3.74, HBA 6, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1CCc1ccc(Cl)c(F)c1
InChIKey: NOOAKNBOIMAWSA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 428.9, ALogP 3.93, HBA 6, HBD 1, PSA 69.04, QED 0.64
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccccc1
InChIKey: JSEIFJGDPNHSLS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.46, ALogP 2.48, HBA 7, HBD 2, PSA 89.27, QED 0.67
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccccc1Cl
InChIKey: NWUCBNLBJRAMFX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 426.9, ALogP 3.13, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)cc1
InChIKey: UMCRTOONIKKCKZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.9, ALogP 3.13, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(Cl)c1
InChIKey: GBUFGAHGZPUUTQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.9, ALogP 3.13, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(F)c1
InChIKey: PZERAHOWFARGGG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.45, ALogP 2.62, HBA 7, HBD 2, PSA 89.27, QED 0.65
Compound (SMILES): Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIKey: VPQNTXFFSYPIID-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 406.49, ALogP 2.79, HBA 7, HBD 2, PSA 89.27, QED 0.65
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(C(F)(F)F)c1
InChIKey: BRSBEEDGRKMCQT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 177 nM (pChEMBL 6.75)
Descriptors: MW 460.46, ALogP 3.5, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): COc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIKey: YYIUAXNJZZNNMJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 179 nM (pChEMBL 6.75)
Descriptors: MW 422.49, ALogP 2.49, HBA 8, HBD 2, PSA 98.5, QED 0.6