lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BLTMVAIOAAGYAR-GKRPYSMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.43, ALogP 2.43, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N(C)CCO)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FYOURDLECHXYOY-CSEYDVTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 564.54, ALogP 5.64, HBA 4, HBD 1, PSA 53.01, QED 0.4
Compound (SMILES): COc1ccc(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)cc1OC
InChIKey: JKIZJDWIBUAMCN-QFIPXVFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 507.6, ALogP 5.05, HBA 5, HBD 1, PSA 68.03, QED 0.51
Compound (SMILES): COc1ccc(OC)c(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)c1
InChIKey: SJXJCPIMFNOZGO-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 507.6, ALogP 5.05, HBA 5, HBD 1, PSA 68.03, QED 0.51
Compound (SMILES): N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: DEYDGUCDMRYBLU-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 403.18, ALogP -2.65, HBA 10, HBD 6, PSA 223.63, QED 0.27
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIKey: XZCJCPMLMYYDQU-ILVMPNSOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MIP-1beta binding to CCR5 expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.63, ALogP 5.56, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc4c(c3)OCO4)c3ccccc32)CC1
InChIKey: ARBMCJMFENZVMO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 489.96, ALogP 4.19, HBA 7, HBD 1, PSA 69.64, QED 0.58
Compound (SMILES): CCCCNC(=O)/C=C/COc1ccc2ccccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: GORAECGXIGWNOM-FMIVXFBMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.56, ALogP 4.95, HBA 6, HBD 1, PSA 83.09, QED 0.23
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccnc3)c3ccccc32)CC1
InChIKey: ZIMDNWHAJYFSOW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.94, ALogP 3.86, HBA 6, HBD 1, PSA 64.07, QED 0.65
Compound (SMILES): O=C(NN1c2ccc(Cl)cc2N=C(N2CCN(CC3CCCCC3)CC2)c2ccccc21)c1ccccc1Cl
InChIKey: AQYOBQIIGLFQRP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 562.55, ALogP 7.07, HBA 5, HBD 1, PSA 51.18, QED 0.37
Compound (SMILES): CCC12CCC(=O)C(c3ccc(O)cc3)=C1c1ccc3[nH]nnc3c1C2
InChIKey: KLEGMOSYJXJPHV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 345.4, ALogP 3.89, HBA 4, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): CCC12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2
InChIKey: PJGGLTSPHFWUOS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 332.2, ALogP 3.38, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1ccccc1C(=O)NN1c2ccccc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: QQTQZOHDWMKOJZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 459.98, ALogP 4.77, HBA 5, HBD 1, PSA 51.18, QED 0.6
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N2CCCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XPVWAIADFDEAFW-NUYCEAJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 560.55, ALogP 6.81, HBA 3, HBD 0, PSA 32.78, QED 0.35
Compound (SMILES): COc1cc(OC)c(OC)cc1CCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N)CC(C)C)CC1
InChIKey: LXNDVQBLBLFJSL-QFIPXVFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 537.62, ALogP 5.06, HBA 6, HBD 1, PSA 77.26, QED 0.46
Compound (SMILES): OCc1ccc(-c2ccc(C3=NCCN3)o2)cc1
InChIKey: VXERYFCXABLZKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver assessed as inhibition of [14C]5-HT oxidation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 242.28, ALogP 1.79, HBA 4, HBD 2, PSA 57.76, QED 0.86
Compound (SMILES): Cc1nc2ccccc2n1C1CC12CC1CCC2N1CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIKey: BJENQUZWMHDDIJ-GVCKKYRWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MIP-1beta binding to CCR5 expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.65, ALogP 5.56, HBA 4, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): Cc1nc2ccccc2n1C1CC2COCC(C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIKey: PIYDNEWDZZFKKO-ILVMPNSOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MIP-1beta binding to CCR5 expressed in HEK293 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 472.63, ALogP 4.8, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(F)cc3C(F)(F)F)c3ccccc32)CC1
InChIKey: QTKPSGBAONTGHB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 531.94, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.44
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccncc3)c3ccccc32)CC1
InChIKey: COUJBINMEWMUHW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.94, ALogP 3.86, HBA 6, HBD 1, PSA 64.07, QED 0.65
Compound (SMILES): CCN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: WXQFNASFTKDHTC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 494.43, ALogP 5.51, HBA 5, HBD 1, PSA 51.18, QED 0.52
Compound (SMILES): O=C(NN1c2ccc(Cl)cc2N=C(N2CCN(Cc3ccccc3F)CC2)c2ccccc21)c1ccccc1Cl
InChIKey: ZNTONPVDCMBCJJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 574.49, ALogP 6.83, HBA 5, HBD 1, PSA 51.18, QED 0.29
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@@H](NC(=O)C3(c4cccs4)CCCC3)C[C@@]1(c1cccc(O)c1)C2
InChIKey: GTBXJHSFIAGKDW-PDRGBRDOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 542.79, ALogP 6.83, HBA 4, HBD 2, PSA 52.57, QED 0.33
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(NC(=O)c3ccccc3I)c3ccc(Cl)cc32)CC1
InChIKey: LSBNVDGHJXSXAB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 571.85, ALogP 5.07, HBA 5, HBD 1, PSA 51.18, QED 0.44
Compound (SMILES): COc1cccc(OC)c1C(=O)NN1c2ccccc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: XNTIHSLDWFOSCV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.01, ALogP 4.48, HBA 7, HBD 1, PSA 69.64, QED 0.56
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BBCKQZTZCGMHOM-NUYCEAJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 576.55, ALogP 6.05, HBA 4, HBD 0, PSA 42.01, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GWXUHSQQMMFIEF-GOTSBHOMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of recombinant ACE N domain
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 507.59, ALogP 3.77, HBA 5, HBD 4, PSA 137.59, QED 0.31
Compound (SMILES): O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ccccc2)nc1
InChIKey: FQMMZAXRATYRCZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): Oc1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: YEPZMZDCXFRHCL-ZYWWQZICSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 510.55, ALogP 3.16, HBA 9, HBD 3, PSA 122.75, QED 0.29
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc31)[C@@H]2C
InChIKey: IJLHXZHRLFSESI-BCKRZPPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 506.69, ALogP 6.29, HBA 3, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): O=c1oc2c3c4c(cc2cc1-c1nc2ccccc2[nH]1)CCCN4CCC3
InChIKey: GPGSAESYFKTPBM-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.41, ALogP 4.04, HBA 4, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): c1ccc(-c2ccc(C3=NCCN3)cn2)cc1
InChIKey: LBNBZBDFWZOJRY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver assessed as inhibition of [14C]5-HT oxidation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 223.28, ALogP 2.1, HBA 3, HBD 1, PSA 37.28, QED 0.85
Compound (SMILES): COc1cc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc(OC)c1OC
InChIKey: PUAJJDPOGQASSI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 536.03, ALogP 4.49, HBA 8, HBD 1, PSA 78.87, QED 0.52
Compound (SMILES): CCCN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: YCWWVMILONBSIH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 508.45, ALogP 5.9, HBA 5, HBD 1, PSA 51.18, QED 0.48
Compound (SMILES): CC(C)N1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: PRDAXZPQPYWOJJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 508.45, ALogP 5.89, HBA 5, HBD 1, PSA 51.18, QED 0.48
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@@H](NC(=O)C3(c4ccsc4)CCCC3)C[C@@]1(c1cccc(O)c1)C2
InChIKey: YVEPUFDZPRBZKX-POBAWSAGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 542.79, ALogP 6.83, HBA 4, HBD 2, PSA 52.57, QED 0.33
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(C#N)cc3)c3ccc(Cl)cc32)CC1
InChIKey: XPUQEVDLHMPVLH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 505.41, ALogP 4.99, HBA 6, HBD 1, PSA 74.97, QED 0.53
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(C#N)c3)c3ccc(Cl)cc32)CC1
InChIKey: XARLOJXBQSKXEP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 505.41, ALogP 4.99, HBA 6, HBD 1, PSA 74.97, QED 0.53
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N2CCN(C)CC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DQBXATGXVPKBRP-BGVKPSKSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 589.6, ALogP 5.96, HBA 4, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DSIPAMNIXRGPJZ-SFTDATJTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of recombinant ACE N domain
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 468.55, ALogP 3.28, HBA 5, HBD 3, PSA 121.8, QED 0.47
Compound (SMILES): O=c1ccn([C@]23CC2[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)C3)c(=O)[nH]1
InChIKey: IIZBHXPWZJWCIA-AUXMWNHNSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.2, ALogP -1.14, HBA 8, HBD 5, PSA 188.38, QED 0.37
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3nccc4ccccc34)c3ccccc32)CC1
InChIKey: DFZQEPFGPDCJJF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497, ALogP 5.01, HBA 6, HBD 1, PSA 64.07, QED 0.42
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3-n3ccnc3)c3ccccc32)CC1
InChIKey: SRQDVOBYDYOTOQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 512.02, ALogP 4.65, HBA 7, HBD 1, PSA 69, QED 0.43
Compound (SMILES): O=C(N[C@@H](CCN1CCC(n2cnc(Cc3ccccc3)n2)CC1)c1ccccc1)C1CCC1
InChIKey: HJIFNRLOZKIKIM-SANMLTNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MIP-1beta binding to CCR5 expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.62, ALogP 4.55, HBA 5, HBD 1, PSA 63.05, QED 0.51
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cc(F)c(F)c(F)c3F)c3ccccc32)CC1
InChIKey: HMWSGGIOEHIOOI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 517.91, ALogP 5.02, HBA 5, HBD 1, PSA 51.18, QED 0.29
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@@H](NC(=O)C3(c4ccccc4)CCC3)C[C@@]1(c1cccc(O)c1)C2
InChIKey: FFSVHQSMPSUXFC-CFCKTANGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 522.73, ALogP 6.37, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): C[C@H]1CN(CCOc2ccccc2)[C@@H]2C[C@@H](NC(=O)C(C)(C)c3ccccc3)C[C@@]1(c1cccc(O)c1)C2
InChIKey: YVUQYAODMCZCJN-IAMOZKFWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 512.69, ALogP 5.68, HBA 4, HBD 2, PSA 61.8, QED 0.41
Compound (SMILES): COc1cccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3cc(Cl)ccc32)c1
InChIKey: RVACPGPYDAFYTB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 510.43, ALogP 5.12, HBA 6, HBD 1, PSA 60.41, QED 0.53
Compound (SMILES): CCCC[C@@]12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2
InChIKey: GDXSIURHFVXLSM-KRWDZBQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 1906 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.25, ALogP 4.16, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): O=C(O)c1nn(Cc2cc(Br)ccc2OCc2ccccc2)cc1CO
InChIKey: PSNVHLBPTMJBGN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.26, ALogP 3.46, HBA 5, HBD 2, PSA 84.58, QED 0.62
Compound (SMILES): COc1cccc(OCC#Cc2ncccc2C)c1
InChIKey: YHDKWCMFTUZPAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.3, ALogP 2.83, HBA 3, HBD 0, PSA 31.35, QED 0.79
Compound (SMILES): COc1cccc(OCC#Cc2cccc(OC)n2)c1
InChIKey: MMDNGPXFTMGTMH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.53, HBA 4, HBD 0, PSA 40.58, QED 0.8
Compound (SMILES): COc1cccc(OCC#Cc2nccs2)c1
InChIKey: HADYUWDMEOWLFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.3, ALogP 2.58, HBA 4, HBD 0, PSA 31.35, QED 0.78
Compound (SMILES): CCC(=O)N(C)[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: SARWMCGFDDRURK-SXCGSZHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 459.54, ALogP 3.31, HBA 7, HBD 0, PSA 103.12, QED 0.64
Compound (SMILES): CCN(C(C)=O)[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CJODJTREZJNDLK-YKRORMHESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.54, ALogP 3.31, HBA 7, HBD 0, PSA 103.12, QED 0.64
Compound (SMILES): O=C(c1nc2cc(O)ccc2[nH]1)N1CCC(Oc2ccc(F)cc2)CC1
InChIKey: VWSJKECLUAWJOY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 355.37, ALogP 3.09, HBA 4, HBD 2, PSA 78.45, QED 0.76
Compound (SMILES): O=C(c1nc2c(O)cccc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: RGOPGHKMGXCTDF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 335.41, ALogP 3.36, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: IYIKKRWPZJDFNB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.49, ALogP 3.47, HBA 7, HBD 0, PSA 92.04, QED 0.69
Compound (SMILES): CCc1ccc(OCCCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: AFQIAKAIRKBLKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 462.54, ALogP 5.57, HBA 5, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CDXOSGNAXOTFBO-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha by SPA
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 488.5, ALogP 7.06, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): C[C@H](CCOc1ccc(CCC(=O)O)c(C(F)(F)F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
InChIKey: HIOGFQCBUGMDNX-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha by SPA
Measurement: IC50 = 4386 nM (pChEMBL 5.360000133514404)
Descriptors: MW 508.92, ALogP 7.4, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): CCNC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RZGMMSUMAGPXEO-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.51, ALogP 2.96, HBA 7, HBD 1, PSA 111.91, QED 0.71
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)N(C)C)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: SCFOTQFUDWXWNV-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.51, ALogP 2.92, HBA 7, HBD 0, PSA 103.12, QED 0.66
Compound (SMILES): CCOc1ncnc(N2CCC(c3[nH]cnc3C)CC2)c1-c1ccccc1
InChIKey: XVJHCYVTUCYGCH-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 363.46, ALogP 3.96, HBA 5, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): Cc1cccc(-c2cncnc2N2CCC(c3[nH]cnc3C)CC2)c1
InChIKey: RNYXPPQUXCPXMN-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 333.44, ALogP 3.87, HBA 4, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: FIWBNUYYYKCFHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 470.88, ALogP 6.57, HBA 4, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): CC(O)C(CCN1CC[C@@]2(C=Cc3ccccc32)[C@@H](C)C1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LRBSYXWKXPQNJU-IPNMJMCVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 554.58, ALogP 6.03, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CCCCC4)ccc3C)ccc2n1
InChIKey: PTGIHEYKZLYIOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 519.57, ALogP 6.91, HBA 5, HBD 2, PSA 70.15, QED 0.3
Compound (SMILES): CCN1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: WGWXPLYSSPRLBQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 533.5, ALogP 6.34, HBA 4, HBD 1, PSA 59.37, QED 0.42
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CCN(C3CCC3)CC2)c1
InChIKey: FZTBMMNDYRLJID-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 559.54, ALogP 6.87, HBA 4, HBD 1, PSA 59.37, QED 0.37
Compound (SMILES): CNc1ncc2cc(-c3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)ccc2n1
InChIKey: VJPGNKAKJWMHKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.41, ALogP 5.61, HBA 4, HBD 2, PSA 66.91, QED 0.45
Compound (SMILES): COc1cccc(OCC#Cc2cnccn2)c1
InChIKey: VQRUUEPBUJFNAP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 1.92, HBA 4, HBD 0, PSA 44.24, QED 0.77
Compound (SMILES): COc1cccc(OCC#Cc2ccncc2)c1
InChIKey: PGXBAMUBKFUSMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.27, ALogP 2.52, HBA 3, HBD 0, PSA 31.35, QED 0.77
Compound (SMILES): Cc1cccc(C#CCOc2ccccc2)n1
InChIKey: YSODDRHEYMGLIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 2.82, HBA 2, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)C[C@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IEYQHTJOUJKMRE-XIEYUCHBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 546.53, ALogP 6.47, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): O=C(c1nc2cc(O)ccc2[nH]1)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: WMDRFHIBJASGEQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.4, ALogP 3.5, HBA 3, HBD 2, PSA 69.22, QED 0.76
Compound (SMILES): Nc1ccc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)nc2c1
InChIKey: MZRDVTSFGVXKIW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 334.42, ALogP 3.24, HBA 3, HBD 2, PSA 75.01, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)nc2c1
InChIKey: VLGZYFFHTHGXKK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.51, ALogP 3.03, HBA 4, HBD 2, PSA 95.16, QED 0.67
Compound (SMILES): CN[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CUUMKKLQAZHRPL-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 403.48, ALogP 2.66, HBA 7, HBD 1, PSA 94.84, QED 0.78
Compound (SMILES): CCN[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: KIWYTHJPWBFZPM-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.5, ALogP 3.05, HBA 7, HBD 1, PSA 94.84, QED 0.75
Compound (SMILES): CCN[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIKey: HXYBGSBEAXRDNM-XXOQXHNZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 463.44, ALogP 6.87, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC(=O)[C@H]3CO[C@H](c4ccoc4)CC3(C)[C@H]2C1=O
InChIKey: UOHZVTISHAIGDV-OQQZPZEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 404.46, ALogP 2.47, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): Cc1[nH]cnc1C1CCN(c2ncnc(N3CCOCC3)c2-c2ccccc2)CC1
InChIKey: JWKDOPODZQPAQG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 404.52, ALogP 3.4, HBA 6, HBD 1, PSA 70.17, QED 0.72
Compound (SMILES): Cc1[nH]cnc1C1CCN(c2ncnc(Cl)c2-c2ccccc2)CC1
InChIKey: NISHIGIRWIWAAM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 353.86, ALogP 4.21, HBA 4, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): C[C@H]1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC2)CC[C@@]12C=Cc1ccccc12
InChIKey: XLRKVUXIKLTNKO-TVIOGVOPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.59, ALogP 7.06, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CCN(C)C4=O)ccc3C)ccc2n1
InChIKey: KQWCGDXCRBTZJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.54, ALogP 5.79, HBA 5, HBD 2, PSA 90.46, QED 0.34
Compound (SMILES): Nc1ncc2cc(-c3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)ccc2n1
InChIKey: CXKAZUAJKXLXMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 408.38, ALogP 5.15, HBA 4, HBD 2, PSA 80.9, QED 0.49
Compound (SMILES): C[C@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1
InChIKey: FXXJNNWOYBQHCC-CJNGLKHVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 323.87, ALogP 2.55, HBA 3, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: NBLULIAPJNMHAP-LHJRTOHJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.46, ALogP 3.08, HBA 7, HBD 0, PSA 92.04, QED 0.71
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](N(C)C[C@@H]2CCC(=O)N2C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UOBQZHSGRBSFHI-NFXZAXJRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 560.55, ALogP 6.81, HBA 3, HBD 0, PSA 32.78, QED 0.35
Compound (SMILES): O=C(NCC1CCN(CC2CCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XWZQPFIZAGITHQ-IZNNDHRXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 730.87, ALogP 5.41, HBA 5, HBD 2, PSA 93.19, QED 0.26
Compound (SMILES): O=C(NCC1CCN(CC2CCCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UPPZIKNLEDOKKO-PHAUOLPESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 744.9, ALogP 5.8, HBA 5, HBD 2, PSA 93.19, QED 0.24
Compound (SMILES): CC(C)NC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XNEGPONSGSBZSW-OCBJUFRSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 607.67, ALogP 4.31, HBA 4, HBD 2, PSA 89.95, QED 0.37
Compound (SMILES): O=C(NCC1CCN(C2CCCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: SSQJHXZOEJZLAK-IZNNDHRXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 730.87, ALogP 5.55, HBA 5, HBD 2, PSA 93.19, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JBDNNHQZUREDCQ-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 431.53, ALogP 3.44, HBA 7, HBD 1, PSA 94.84, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFWDZXVIJNCCSH-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 417.5, ALogP 3, HBA 7, HBD 0, PSA 86.05, QED 0.7
Compound (SMILES): NCC1CCN(C(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIKey: SIIRFLRGILJEAH-VMXYRSAXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 592.78, ALogP 4.59, HBA 4, HBD 1, PSA 86.95, QED 0.39
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: PVKKHILMTNMADV-VMXYRSAXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 592.78, ALogP 4.51, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZUCVDMXMSJHSSK-ZAYVUINWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 592.78, ALogP 4.51, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): COC1=CCC(CCN2C(=O)CSC2c2ccc(C)c(C)c2)C=C1
InChIKey: SDSADBCGGXETBG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Blockade of Kv1.5 channel expressed in LTK cells by patch clamp method
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 343.49, ALogP 4.37, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COCCN[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIKey: SCTMGBDXYTYTJH-KAJMWERUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 493.46, ALogP 6.49, HBA 3, HBD 1, PSA 30.49, QED 0.34
Compound (SMILES): COCCN(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIKey: KUABBMFFSKTSBO-IOTOJMDBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 507.49, ALogP 6.83, HBA 3, HBD 0, PSA 21.7, QED 0.37
Compound (SMILES): CNC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2C3(C)C[C@@H](c4ccoc4)OC[C@@H]3C(=O)C[C@@]12C
InChIKey: ATCVFCAYHXMHAD-CNZLOUGJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.5, ALogP 2.7, HBA 7, HBD 1, PSA 94.84, QED 0.75
Compound (SMILES): c1ccc(CCn2ccnc2)cc1
InChIKey: SSENHTOBLYRWKU-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition Assay: To gain insight into the selectivity of the synthetic compounds for inhibition of other CYPs, we examined the major CYPs present in human liver. Prior to these studies we showed that the nicotine analogs were quite metabolically stable in the presence of mouse or rat or human liver microsomes (i.e., T1/2>60 mins). That the nicotine analogs showed low or no inhibitory activity against other CYPs suggests that the inhibitors examined selectively inhibited CYP2A6. A typical incubation mixture (final volume 0.25 mL) contained 50 mM Tris or KPhos buffer (pH 7.5), 0.5 mM NADP+, 2.0 mM G6P, 1 U of G6P dehydrogenase and 0.6 mg DETAPAC and the inhibitor was added last to minimize interaction with the protein. After mixing on ice, the reaction was initiated by the addition of substrate and incubated at 37Â° C. with shaking in air. Organic extracts were analyzed by fluorescence (for fluorometric substrates) or injected onto a Hitachi L-7100 system equipped with a Hitachi L-7400 UV detector.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 172.23, ALogP 2.13, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): c1ccc(CCCn2ccnc2)cc1
InChIKey: DDGQVFKVBFAACE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testis 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 30950 nM (pChEMBL 4.510000228881836)
Descriptors: MW 186.26, ALogP 2.52, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Cc1[nH]cnc1C1CCN(c2ncncc2-c2ccc(Cl)cc2)CC1
InChIKey: XVOUKEXUZILDIB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 353.86, ALogP 4.21, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(C=Cc3ccccc32)CC1)C1CC1
InChIKey: AUGHKPPZWXWECG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 536.56, ALogP 6.82, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): C[C@H]1CN(CC[C@@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC2)CC[C@@]12C=Cc1ccccc12
InChIKey: XLRKVUXIKLTNKO-XECDKEEKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 550.59, ALogP 7.06, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): CS(=O)(=O)NC(CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QTHFFZVJRFWNKK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 589.6, ALogP 4.71, HBA 4, HBD 2, PSA 78.51, QED 0.44
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1
InChIKey: MBUOVFVHMFPNRZ-QFIPXVFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 510, ALogP 5.72, HBA 4, HBD 1, PSA 66.64, QED 0.46
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(c2ccccc2)CC1)C1CC1
InChIKey: VNMQSFGXHMQIMW-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.54, ALogP 6.64, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CCC[C@H](CCN1CCC(c2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RSPBPCIHBNXMEH-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 514.55, ALogP 7.03, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CC(C)(C)C4=O)ccc3C)ccc2n1
InChIKey: OJMWPSHLUJUPDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 533.55, ALogP 6.29, HBA 5, HBD 2, PSA 87.22, QED 0.29
Compound (SMILES): CC[C@@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1
InChIKey: JNNGCIXRTQNRGM-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.9, ALogP 2.94, HBA 3, HBD 2, PSA 58.36, QED 0.8
Compound (SMILES): CC(C)[C@@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1
InChIKey: NOLJLNJGSNBJHE-ZWKOTPCHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.92, ALogP 3.18, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): CCO[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: IYIKKRWPZJDFNB-ASUQIVHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 3.47, HBA 7, HBD 0, PSA 92.04, QED 0.69