lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccc(C(F)(F)F)cc3)C[C@@H]1O2
InChIKey: ZJYXDBCNDMMCRG-NSOVKSMOSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.56, ALogP 6.38, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): C=CCN1CC[C@@]2(CCCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: FOTIPSDEAZIQOX-GOTSBHOMSA-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 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 349.47, ALogP 4.31, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2
InChIKey: WLAXOBRBFRAGSH-ZEQRLZLVSA-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 363.5, ALogP 4.53, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccccc3C(F)(F)F)C[C@@H]1O2
InChIKey: QBIYHZOXJQXVGU-NSOVKSMOSA-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 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 481.56, ALogP 6.38, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3cccc(C(F)(F)F)c3)C[C@@H]1O2
InChIKey: VPKXLCFVDBLSBX-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 481.56, ALogP 6.38, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: VRQOJSPHGRFTBR-VMPREFPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 10.1 nM (pChEMBL 8)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
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: 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 = 68 nM (pChEMBL 7.170000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.41, ALogP 2.95, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): Oc1ccc(-c2cc3cc(Br)cc(O)c3o2)cc1O
InChIKey: LXVYGGMNBMCKMV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 321.13, ALogP 3.98, HBA 4, HBD 3, PSA 73.83, QED 0.59
Compound (SMILES): CCOC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: MAAOATHMMYUVQB-VMPITWQZSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 15460 nM (pChEMBL 4.809999942779541)
Descriptors: MW 340.33, ALogP 3.79, HBA 6, HBD 3, PSA 100.13, QED 0.38
Compound (SMILES): CCOC(=O)/C=C/c1cc(O)c2oc(-c3cc(O)c(O)c(O)c3)cc2c1
InChIKey: PTWJPEKUAIVRIF-ONEGZZNKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 356.33, ALogP 3.5, HBA 7, HBD 4, PSA 120.36, QED 0.32
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 DNA polymerase-independent RNase H activity after 1 hr
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
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 DNA polymerase-independent RNase H activity after 1 hr
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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 DNA polymerase-independent RNase H activity after 1 hr
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 DNA polymerase-independent RNase H activity after 1 hr
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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 DNA polymerase-independent RNase H activity after 1 hr
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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 DNA polymerase-independent RNase H activity after 1 hr
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
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 DNA polymerase-independent RNase H activity after 1 hr
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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 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 = 11300 nM (pChEMBL 4.949999809265137)
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 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 for 2 mins by spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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 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 for 2 mins by spectrophotometric analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
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 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 for 2 mins by spectrophotometric analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
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 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 for 2 mins by spectrophotometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.24, ALogP 3.35, HBA 2, HBD 0, PSA 12.36, QED 0.57
Compound (SMILES): FC(F)(F)c1cccc(CCN=C=S)c1
InChIKey: FLBBGXMGWAVFTO-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 = 10400 nM (pChEMBL 4.980000019073486)
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 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 for 2 mins by spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 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 for 2 mins by spectrophotometric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 193.27, ALogP 2.6, HBA 3, HBD 1, PSA 32.59, QED 0.59
Compound (SMILES): Oc1ccc(C(N=C=S)c2ccc(O)cc2)cc1
InChIKey: FBVPHFUFTOABNP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.31, ALogP 3.29, HBA 4, HBD 2, PSA 52.82, QED 0.65
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 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 24 months post determination of initial value by spectrophotometric analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
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 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 24 months post determination of initial value by spectrophotometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 167.21, ALogP 2.43, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(CN=C=S)c1
InChIKey: ROXHCSQEJLPTSB-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 217.21, ALogP 3.31, HBA 2, HBD 0, PSA 12.36, QED 0.55
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 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 for 2 mins by spectrophotometric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
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 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 for 2 mins by spectrophotometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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: 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 = 73 nM (pChEMBL 7.139999866485596)
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: 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 = 40 nM (pChEMBL 7.400000095367432)
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: 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 = 4.8 nM (pChEMBL 8.319999694824219)
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: 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 = 14 nM (pChEMBL 7.849999904632568)
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: 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 = 70 nM (pChEMBL 7.159999847412109)
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: 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 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: 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 = 20 nM (pChEMBL 7.699999809265137)
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: 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 = 1.3 nM (pChEMBL 8.890000343322754)
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: 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 = 11 nM (pChEMBL 7.960000038146973)
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: 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 = 6.1 nM (pChEMBL 8.210000038146973)
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: 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 = 12 nM (pChEMBL 7.920000076293945)
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: 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 = 1.3 nM (pChEMBL 8.890000343322754)
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: 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 = 31 nM (pChEMBL 7.510000228881836)
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: 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 = 160 nM (pChEMBL 6.800000190734863)
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: 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 = 29 nM (pChEMBL 7.539999961853027)
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: 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 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: 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 = 270 nM (pChEMBL 6.570000171661377)
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: 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 = 180 nM (pChEMBL 6.75)
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: 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 = 95 nM (pChEMBL 7.019999980926514)
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: 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 = 21 nM (pChEMBL 7.679999828338623)
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: 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 = 45 nM (pChEMBL 7.349999904632568)
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: 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 = 44 nM (pChEMBL 7.360000133514404)
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: 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 = 76 nM (pChEMBL 7.119999885559082)
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: 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 = 23 nM (pChEMBL 7.639999866485596)
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: 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 = 220 nM (pChEMBL 6.659999847412109)
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: 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 = 6.3 nM (pChEMBL 8.199999809265137)
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: 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 = 78 nM (pChEMBL 7.110000133514404)
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: 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 = 1.7 nM (pChEMBL 8.770000457763672)
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: 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 = 11 nM (pChEMBL 7.960000038146973)
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: 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 = 7.6 nM (pChEMBL 8.119999885559082)
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: 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 = 16 nM (pChEMBL 7.800000190734863)
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: 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 = 5.4 nM (pChEMBL 8.270000457763672)
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: 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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 507.63, ALogP 5, HBA 6, HBD 0, PSA 54.78, QED 0.3
Compound (SMILES): Cc1c(Cc2ccccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cn1
InChIKey: HNZNVWVVPQVTKE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His-tagged human DHODH assessed as reduction of DCIP by spectrophotometry
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 366.44, ALogP 4.37, HBA 5, HBD 0, PSA 52.83, QED 0.65
Compound (SMILES): Cc1c(C(O)c2ccccc2)c(OC(C)C)nn1-c1ncc(C2CC2)cn1
InChIKey: BSNKBAPMWCMENP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His-tagged human DHODH assessed as reduction of DCIP by spectrophotometry
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.45, ALogP 3.72, HBA 6, HBD 1, PSA 73.06, QED 0.72
Compound (SMILES): CCOc1nn(-c2ncc(CC)cn2)c(C)c1Oc1ccccc1Br
InChIKey: SNDPFEDGFPXNIX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His-tagged human DHODH assessed as reduction of DCIP by spectrophotometry
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 403.28, ALogP 4.49, HBA 6, HBD 0, PSA 62.06, QED 0.61
Compound (SMILES): COc1cccc2c(=O)c(C(=O)NC(C)(C)C)cn(CCCF)c12
InChIKey: FTOCJIOLVFXZMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
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): CCOCCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cccc(OC)c21
InChIKey: QKCBUMJCRHUCAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin)
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): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1Cl
InChIKey: GWVWYFGGDPKPQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 4772 nM (pChEMBL 5.320000171661377)
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: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
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: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
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: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
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: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 243.2 nM (pChEMBL 6.610000133514404)
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: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 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=C(O)Cn1c(=O)c(-c2ccc(F)cc2)nc2ccccc21
InChIKey: FMPCMGUWHKZBTD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 298.27, ALogP 2.29, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccc(F)cc2)nc2ccc(F)cc21
InChIKey: BPCGHXZZZDNNTG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 316.26, ALogP 2.43, HBA 4, HBD 1, PSA 72.19, QED 0.81
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccc(F)cc2)nc2ccc(Cl)cc21
InChIKey: DSIMGDBQIOOBQU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1516 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.72, ALogP 2.94, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccc(F)cc2)nc2ccc(-c3ccc(F)cc3)cc21
InChIKey: XJFPKGPLWORJDS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 2131 nM (pChEMBL 5.670000076293945)
Descriptors: MW 392.36, ALogP 4.09, HBA 4, HBD 1, PSA 72.19, QED 0.57
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccc(O)cc2)nc2ccccc21
InChIKey: SYXNJMUYDHONBY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 2592 nM (pChEMBL 5.590000152587891)
Descriptors: MW 296.28, ALogP 1.85, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2ccccc21
InChIKey: GULDWYWFHFWKOW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.28, ALogP 1.56, HBA 6, HBD 3, PSA 112.65, QED 0.68