lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(Cl)s1
InChIKey: SNSCETRSXPPXIM-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 324.81, ALogP 3.75, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3COC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NASYCHQKVXYGPX-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 421.45, ALogP 2.37, HBA 6, HBD 3, PSA 109.78, QED 0.42
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCC(O)CO
InChIKey: MEUINWBCISNLQC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 450.58, ALogP 2.41, HBA 4, HBD 4, PSA 112.87, QED 0.38
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCCCn1ccnc1
InChIKey: GCDIUGROZAXYOQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 484.65, ALogP 4.34, HBA 4, HBD 2, PSA 90.23, QED 0.28
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)cncc21
InChIKey: BKNCGPOLFDJCQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.39, ALogP 5.02, HBA 5, HBD 3, PSA 97.86, QED 0.39
Compound (SMILES): Nc1n[nH]c2ccnc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: LQMRUEJGBJTXNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 378.82, ALogP 4.5, HBA 4, HBD 4, PSA 108.72, QED 0.42
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3CCCCN(O)C3=O)cc2)cc1
InChIKey: ZCLGRPDLXFVIIK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.45, ALogP 3.03, HBA 6, HBD 1, PSA 93.14, QED 0.79
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3CCCN(O)C3=O)cc2)cc1
InChIKey: RWHRRAZIYVBNOY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 377.42, ALogP 2.64, HBA 6, HBD 1, PSA 93.14, QED 0.81
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)cc1
InChIKey: WYCWVUGQDBCHEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.75, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: UOPYFDKQWMFBDI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.2, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN(C)Cc1ccccc1Oc1cccc(Cl)c1
InChIKey: BSYKAWMTFFQDNB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 261.75, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccccc1
InChIKey: BBLALPDUHCRAKZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 227.31, ALogP 3.54, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccccc1Cl
InChIKey: ZPMMCRKQYUFTEM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 261.75, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(Br)cc(-c2nnnn2C)c1
InChIKey: CTZCYZCFMJXNPE-MJGOQNOKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 544.47, ALogP 4.63, HBA 6, HBD 2, PSA 87.97, QED 0.43
Compound (SMILES): C[C@H](C[C@@H](C)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: YTNCTGOARJJRAX-SBHAEUEKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 479.6, ALogP 4.26, HBA 6, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@@H](C)C[C@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: BIPWHXLJDZRBGR-CWVVSJDFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 483.58, ALogP 4.4, HBA 5, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): CCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: NAWINJQHBDRTRT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 291.83, ALogP 3.13, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CCCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: BTPIAENMZXEBEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 305.85, ALogP 3.52, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: SQXMVZALZWYNAX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.77, ALogP 2.4, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1F
InChIKey: KTXYACXXINQJMM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 431.94, ALogP 4.3, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: DMKNBJGZUPGVEW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.5, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(F)c(Cl)c1
InChIKey: GMTUNRCWXIGLSX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.94, ALogP 4.3, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)CC1=O
InChIKey: NYPJXBOLQXWFKC-NAWJDLSISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 543.66, ALogP 3.34, HBA 5, HBD 3, PSA 90.9, QED 0.34
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(C[C@@H]2CCCN2C)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: DHCDUDRKAXLPJS-KCWPFWIISA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 608.68, ALogP 7.32, HBA 5, HBD 0, PSA 50.6, QED 0.18
Compound (SMILES): CCOCCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(-c2ccccc2)cn1-c1ccc(OCC)cc1
InChIKey: OGMXWLLZCIKIRP-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 583.63, ALogP 7.26, HBA 5, HBD 0, PSA 56.59, QED 0.13
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C(F)(F)F
InChIKey: BPYJWNTUBNVSJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.5, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)CC1=O
InChIKey: MWFQJCIZICLSIJ-SZWLPIDJSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 529.63, ALogP 2.95, HBA 5, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): C[C@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO
InChIKey: WZEUNGUUUBFSGF-KRWDZBQOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2 expressed in human MCF7 cells by autophosphorylation assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 507.98, ALogP 4.22, HBA 8, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N1CCOCC1
InChIKey: DBSISHZEFSMQPK-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2 expressed in human MCF7 cells by autophosphorylation assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 519.99, ALogP 4.63, HBA 8, HBD 1, PSA 98.7, QED 0.36
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2N)c2ncccc2c1
InChIKey: SGADTTGVWFMUEK-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.41, ALogP 2.93, HBA 5, HBD 2, PSA 94.31, QED 0.71
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO
InChIKey: WZEUNGUUUBFSGF-QGZVFWFLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2 expressed in human MCF7 cells by autophosphorylation assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 507.98, ALogP 4.22, HBA 8, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(Cc4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LBCLZTXMMZKWOQ-AZGAKELHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 500.56, ALogP 3.45, HBA 7, HBD 3, PSA 116.93, QED 0.25
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccccc3N)c2n1
InChIKey: QXWYTDYZQIMZBQ-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.38, ALogP 2.93, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): C[C@H](O)CN/C(N)=N\C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIKey: JGJCMKRVGNTUNF-BALBBAFXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 434.58, ALogP 3.43, HBA 3, HBD 3, PSA 92.64, QED 0.48
Compound (SMILES): Nc1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: NIOOKXAMJQVDGB-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 299.36, ALogP 2.62, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21
InChIKey: UUVMNPKFPGJBNX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.85, ALogP 4.51, HBA 5, HBD 3, PSA 97.86, QED 0.48
Compound (SMILES): C[C@@H](O)CN/C(N)=N\C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIKey: JGJCMKRVGNTUNF-ZFGQVMFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 434.58, ALogP 3.43, HBA 3, HBD 3, PSA 92.64, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: GEGCXGMFUYJULA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 372.43, ALogP 4.17, HBA 5, HBD 3, PSA 97.86, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1
InChIKey: NTBWZJPOWXTNPN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.37, ALogP 1.56, HBA 4, HBD 1, PSA 63.99, QED 0.82
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)Cn3cccc(O)c3=O)s2)cc1
InChIKey: LJTOKVQVUWPBDT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 393.44, ALogP 2.85, HBA 8, HBD 1, PSA 94.83, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Cn3cccc(O)c3=O)s2)cc1
InChIKey: GJWCBBLTUFPHCJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 377.44, ALogP 2.72, HBA 7, HBD 1, PSA 85.6, QED 0.74
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)C[C@@H](N(C)C)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: FGWVPTQNIIZCGL-CGHRXAFASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 < 0.03 nM (pChEMBL 10.52299976348877)
Descriptors: MW 536.7, ALogP 4.32, HBA 7, HBD 2, PSA 91.21, QED 0.4
Compound (SMILES): C[C@H](C[C@@H](N)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: KLUPWQNJJYFUHQ-FHJLPGHOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.59, ALogP 3.16, HBA 7, HBD 3, PSA 113.99, QED 0.46
Compound (SMILES): CC(=O)N[C@H](C[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)N1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: JTRFENATSPZVNG-QLWBXOBMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 522.63, ALogP 3.33, HBA 7, HBD 3, PSA 117.07, QED 0.4
Compound (SMILES): C[C@@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: RRHZFCXDULLQHS-ICSRJNTNSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 465.58, ALogP 3.87, HBA 6, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@H](C)C[C@@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: BIPWHXLJDZRBGR-FQHLQPMKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 483.58, ALogP 4.4, HBA 5, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): CN1CCC(N(C)Cc2cc(Cl)ccc2Br)CC1
InChIKey: OSBBFYKVAPNQQI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 331.68, ALogP 3.63, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN1CCC(N(C)Cc2cc(Br)ccc2C#N)CC1
InChIKey: CLLXBPULJAFQHZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 322.25, ALogP 2.85, HBA 3, HBD 0, PSA 30.27, QED 0.86
Compound (SMILES): CN1CCC(N(C)Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIKey: AZJNQBYCQWTHDS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.79, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(F)c1
InChIKey: PIVRFBAMCBQCDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 397.49, ALogP 3.65, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(F)cc1
InChIKey: LOMPCAVUANIGGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 397.49, ALogP 3.65, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(C[C@H]2CCCN2)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: ONFQHFUVRJPWCM-RCZVLFRGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 594.65, ALogP 6.98, HBA 5, HBD 1, PSA 59.39, QED 0.2
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(C[C@@H]2CCCN2)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: ONFQHFUVRJPWCM-RDGATRHJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 594.65, ALogP 6.98, HBA 5, HBD 1, PSA 59.39, QED 0.2
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(C[C@H]2CCCN2C)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: DHCDUDRKAXLPJS-YIXXDRMTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 608.68, ALogP 7.32, HBA 5, HBD 0, PSA 50.6, QED 0.18
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1F
InChIKey: ORIYQOUBEPERFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 397.49, ALogP 3.65, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)CC1=O
InChIKey: WDMHJLIMBHMWJK-XXKHLWARSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 515.6, ALogP 2.56, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c2nc(C)ccc2c1
InChIKey: MAMCLHLVWFBEGY-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 387.42, ALogP 3.57, HBA 6, HBD 1, PSA 111.43, QED 0.53
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2nc(C)ccc2c1
InChIKey: KLMFRGYXBZFEPX-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.42, ALogP 3.66, HBA 4, HBD 1, PSA 68.29, QED 0.79
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCCCCO
InChIKey: AOJLTSHEKDBULR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 448.61, ALogP 3.83, HBA 3, HBD 3, PSA 92.64, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(Cc4ccccc4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XZHJCGLTNPMNLE-XTEPFMGCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 510.59, ALogP 3.86, HBA 6, HBD 3, PSA 103.79, QED 0.25
Compound (SMILES): Cc1ccc(C#Cc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: UHKFCKGWGNVWOQ-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 388.45, ALogP 1.03, HBA 5, HBD 3, PSA 106.94, QED 0.4
Compound (SMILES): CCN(C(=O)C1(c2ccccc2)CC1CN)C1CCCCC1
InChIKey: NUQCHJVIHOGEMV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.45, ALogP 3.08, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCN(C(=O)C1(c2ccccc2)CC1CN)C(C)(C)C
InChIKey: PNHQUTMNPCBPOX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCCCNCC1CC1(C(=O)N(CC)CC)c1ccccc1
InChIKey: VPKOLELPULBVMY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.46, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CCNCC1CC1(C(=O)N(CC)CC)c1ccccc1
InChIKey: BHAREOZDRRGSHA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 2.42, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3F)ccc2C)c(OC)n1
InChIKey: YWDUWTRHFYJSRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 477.42, ALogP 4.5, HBA 6, HBD 3, PSA 105.24, QED 0.45
Compound (SMILES): CC(N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: FBDCQORXLIVIPH-PWUSVURUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 564.73, ALogP 3.34, HBA 6, HBD 4, PSA 120, QED 0.3
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: MLTMAABMXBCIEM-YNOBPPCASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 30015 nM (pChEMBL 4.519999980926514)
Descriptors: MW 550.7, ALogP 2.95, HBA 6, HBD 4, PSA 120, QED 0.32
Compound (SMILES): CCCCCS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)c1
InChIKey: FBMGVFBNGKNQCB-WTWMYVDVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 571.78, ALogP 3.78, HBA 6, HBD 4, PSA 124.6, QED 0.24
Compound (SMILES): CCCCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: XAFDYZFDMXIOPG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): CCCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: UJXZJZLGZRRPNH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.38, ALogP 2.16, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)CC1CNC
InChIKey: OCYYUEJRVUGFGH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.38, ALogP 2.03, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)ccc1O
InChIKey: ODBZGVNPNRYIIU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.26, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c(OC)n1
InChIKey: GRBLLKQGHHQICT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 459.43, ALogP 4.36, HBA 6, HBD 3, PSA 105.24, QED 0.51
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
InChIKey: NUXXROATVMQIKI-NJTBCWBZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 25630 nM (pChEMBL 4.590000152587891)
Descriptors: MW 520.67, ALogP 2.94, HBA 5, HBD 4, PSA 110.77, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIKey: ROSDPTSFBCNKOB-RRWZXMNXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.64, ALogP 2.77, HBA 5, HBD 5, PSA 119.56, QED 0.33
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N2CCCS2(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: PXYHFUBZOJLFQW-NJTBCWBZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 556.73, ALogP 2.36, HBA 6, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Binding affinity to human INSR
Measurement: Kd = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): NCC1CC1(C(=O)NCc1ccccc1)c1ccccc1
InChIKey: WLIAMZZYIMPMEA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 2.22, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CCN(C)C(=O)C1(c2ccccc2)CC1CN
InChIKey: LRQFAGSCSIOKKB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 232.33, ALogP 1.38, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): NCC1CC1(C(=O)Nc1ccccc1)c1ccccc1
InChIKey: CBSPAZYMJJLPIY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 2.54, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(F)cc1
InChIKey: ZDYQINDXPNAOKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of histidine-tagged human recombinant ABL T315I mutant expressed in baculovirus system assessed as [gamma32P]ATP utilization after 10 mins by liquid scintillation counting using abtide peptide as substrate
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 363.41, ALogP 4.36, HBA 5, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): NCC1CC1(C(=O)NC1CC1)c1ccccc1
InChIKey: ZYQIUGBSDWKKMU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 1.18, HBA 2, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): CCNC(=O)[C@@]1(c2ccccc2)CC1CN
InChIKey: UVKUMJGXPDEXSQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.3, ALogP 1.04, HBA 2, HBD 2, PSA 55.12, QED 0.79
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccccc2)cc1
InChIKey: HMCYLAUUSNONFW-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 366.4, ALogP 1.11, HBA 6, HBD 3, PSA 116.17, QED 0.5
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)[C@@H]2CN(CC3CC3)C[C@@H]2C1
InChIKey: SMDURVDNVKUIAT-JTHBVZDNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells by [3H]R(-)-alpha-methylhistamine displacement assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 336.52, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OIUBYZLTFSLSBY-HMGRVEAOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for every 10 secs for 50 mins by spectrophotometry
Measurement: IC50 = 95310 nM (pChEMBL 4.019999980926514)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.24
Compound (SMILES): CC(C)(C)CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1
InChIKey: MJQUKUIDCUNAAB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 548.71, ALogP 4.21, HBA 7, HBD 3, PSA 108.36, QED 0.44
Compound (SMILES): CC(C)c1c(-c2nnc(OC3CCNCC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: AIAKFZWQGGMPFJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 538.56, ALogP 3.95, HBA 10, HBD 3, PSA 131.5, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)Cc3ccncc3)cc2)cc1
InChIKey: SQWGCQTZANCRQT-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 457.51, ALogP 2.39, HBA 7, HBD 3, PSA 129.06, QED 0.33
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)N(C)C)cc2)cc1
InChIKey: MDYILYKXSLZVLM-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 409.46, ALogP 1.27, HBA 6, HBD 3, PSA 119.41, QED 0.45
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccccc1
InChIKey: INXWGOLWSBWSOQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 expressed in mammalian cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.33, ALogP 4.31, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3F)ccc2C)c(NC)n1
InChIKey: YJAHLZMTOSJPLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 476.43, ALogP 4.53, HBA 6, HBD 4, PSA 108.04, QED 0.39
Compound (SMILES): NCC(=O)NCC1CC1(C(=O)C1NCCc2ccccc21)c1ccccc1
InChIKey: JJVUOKFSHYKOJS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 1.48, HBA 4, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)Cc3cccnc3)cc2)cc1
InChIKey: WPAHDVHPQGUCCP-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 457.51, ALogP 2.39, HBA 7, HBD 3, PSA 129.06, QED 0.33
Compound (SMILES): NCC(=O)NCC1CC1(C(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: WRXKFTMLELOBNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 1.61, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIKey: KWWODZMHQNKZHP-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.52, ALogP 2.99, HBA 6, HBD 3, PSA 116.17, QED 0.34
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)nc(-c3ccccn3)n2)n1
InChIKey: ZKEREZNJKGRMFY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells by cAMP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.54, ALogP 2.93, HBA 8, HBD 1, PSA 119.73, QED 0.47
Compound (SMILES): COc1nc(NCCCCN(C)C)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2C)ccc1C
InChIKey: URQPVDYOROHODX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 558.61, ALogP 5.38, HBA 7, HBD 3, PSA 108.48, QED 0.27
Compound (SMILES): COc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C
InChIKey: AUXWRZFXSWNNSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 637.64, ALogP 5.95, HBA 8, HBD 3, PSA 111.72, QED 0.2
Compound (SMILES): COc1nc(NCCCN2CCN(C)CC2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2C)ccc1C
InChIKey: IZGPDIJRXUJVSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 599.66, ALogP 4.67, HBA 8, HBD 3, PSA 111.72, QED 0.29
Compound (SMILES): FCCOc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: ISUMRTRTOVSWNW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.85, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): COc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c(OCCF)cc1OC
InChIKey: XBXGSRGFTFVODB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 408.9, ALogP 4.03, HBA 5, HBD 0, PSA 34.17, QED 0.66
Compound (SMILES): CC(C)N(C(=O)C1(c2ccccc2)CC1CNC(=O)CN)C(C)C
InChIKey: LHEVFGSJGDXFCO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 331.46, ALogP 1.66, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: PDLSPVLGWRRTFM-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 442.49, ALogP 2.85, HBA 6, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ccncc1
InChIKey: NOZPULFYDFZTCM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CN(C)C
InChIKey: NMRSWXVEITZBIQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 274.41, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: NZSRSKNDCCSSGY-KAVGSWPWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.39, ALogP 3.94, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): COc1nc(NCCN2CCOCC2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C
InChIKey: WUMDGSDOEVTXMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 558.56, ALogP 4.06, HBA 8, HBD 3, PSA 117.71, QED 0.36
Compound (SMILES): COc1nc(NC2CCN(C)CC2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C
InChIKey: COOKXSKUMOQNOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 542.56, ALogP 4.82, HBA 7, HBD 3, PSA 108.48, QED 0.39
Compound (SMILES): FCCOc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: INXHZFDLASUEAY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.85, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)c1c(-c2nnc(NCCCCN)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: ZWBUEQUTXFJDFT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 525.56, ALogP 3.97, HBA 10, HBD 4, PSA 148.29, QED 0.21
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)c(OCCF)cc1OC
InChIKey: KPFBQVMYZMGXQK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 404.48, ALogP 3.38, HBA 6, HBD 0, PSA 43.4, QED 0.64
Compound (SMILES): COc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)ccc1OCCF
InChIKey: VVRAANFGOIKBRD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 378.88, ALogP 4.02, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(Cc2cccc(OCCF)c2)CC1
InChIKey: FTRMVNZQPKCUAS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 344.43, ALogP 3.37, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)C(C)C)cc2)cc1
InChIKey: BEGMRZSKEXZQQD-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 408.48, ALogP 2.2, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C)cc2)cc1
InChIKey: QTXVUOFTEGYFFX-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 408.48, ALogP 2.2, HBA 6, HBD 3, PSA 116.17, QED 0.43
Compound (SMILES): CCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C)cc2)cc1
InChIKey: KATLUBNAFTZQRL-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.45, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1cccnc1
InChIKey: SKEKTDQXWYTVGO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c(Oc2ccccc2)n1
InChIKey: GSKDHAVJCUTIGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 521.5, ALogP 6.14, HBA 6, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc(NCCN2CCOCC2)nc1Oc1ccccc1
InChIKey: WGALYVGOLFTUBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 620.63, ALogP 5.84, HBA 8, HBD 3, PSA 117.71, QED 0.2
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3C)ccc2C)c(OC)n1
InChIKey: HDZJMFILKBJUIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 473.46, ALogP 4.67, HBA 6, HBD 3, PSA 105.24, QED 0.48
Compound (SMILES): CC(C)c1c(-c2nnc(NCCCN(C)C)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: NATXHFKXFMNQDO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 539.59, ALogP 4.18, HBA 10, HBD 3, PSA 125.51, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(OCCF)cc2)CC1
InChIKey: RLXWQKHLDFBDJH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 344.43, ALogP 3.37, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCF
InChIKey: FKHJOYFNYFVDRF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.46, ALogP 3.37, HBA 5, HBD 0, PSA 34.17, QED 0.71
Compound (SMILES): NCC1CC1(C(=O)C1NCCc2ccccc21)c1ccccc1
InChIKey: QSCRGZVJRUUPPV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 2.36, HBA 3, HBD 2, PSA 55.12, QED 0.91