lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NSTKOSLZMSLHPO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 724.78, ALogP 5.75, HBA 11, HBD 0, PSA 122.19, QED 0.1
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: NFPKLGKUZSGXBR-BHYWQNONSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 587.76, ALogP 5.53, HBA 5, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1
InChIKey: CRGOYNYLYMPGKH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B (unknown origin) by 3H-cAMP scintillation proximity assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 254.31, ALogP 3.05, HBA 3, HBD 1, PSA 37.79, QED 0.68
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1-c1ccc(F)c(F)c1F
InChIKey: BVCKKEOLRDVNCQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 using [3H]AMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.28, ALogP 3.47, HBA 3, HBD 1, PSA 37.79, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(Cl)cc1
InChIKey: KKVCZNHIJHTDFP-YDWXAUTNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 303.19, ALogP 5.29, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1
InChIKey: QJZGSPYLQCUEQD-JYFOCSDGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.51, ALogP 6.58, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: OIUBVYQZMUKRRF-YDWXAUTNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.29, ALogP 6.02, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(C)c4ccccn4)ncn3)cccc2s1
InChIKey: QXLMKVMKRUKAFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 550.57, ALogP 7.09, HBA 8, HBD 2, PSA 101.92, QED 0.22
Compound (SMILES): CSc1ccc(CNC2CCCCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: WBPSLXPFDYXHRH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 494.58, ALogP 3.96, HBA 5, HBD 4, PSA 96.25, QED 0.33
Compound (SMILES): CSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: RZNILJFESMQPTO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 495.57, ALogP 2.38, HBA 6, HBD 5, PSA 108.28, QED 0.28
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NC1CNCCC1NCc1ccc(Cl)cc1
InChIKey: KFNLXORUUXKZHY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 483.92, ALogP 2.31, HBA 5, HBD 5, PSA 108.28, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cccc(Cl)c43)c2)c(C(=O)O)c1
InChIKey: XRYHLHMCGUJLKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.92, ALogP 4.79, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): COc1cccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(C)cc4C(=O)O)c3)c12
InChIKey: DHVJWXQNKUKRQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1C
InChIKey: LYXBTAXWNCLYLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 478.53, ALogP 4.45, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)c1
InChIKey: HQBVBZCJMBAXAQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 5.998 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.92, ALogP 4.49, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): NC(=O)C1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
InChIKey: CDYYTBCHMDFDIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.55, ALogP 4.19, HBA 6, HBD 1, PSA 86.27, QED 0.39
Compound (SMILES): NC(=O)C1CCCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1
InChIKey: WIVNJJUIRLDNAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.55, ALogP 4.19, HBA 6, HBD 1, PSA 86.27, QED 0.39
Compound (SMILES): CNCCCOc1ccc(-n2c(-c3ccccn3)nc3cc(F)ccc32)cc1
InChIKey: BAMHLWXAOUZMMD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 376.44, ALogP 4.21, HBA 5, HBD 1, PSA 51.97, QED 0.49
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ISXMEUJPFFXKGZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 1, PSA 50.26, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: VITMMSAVYOMOBK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.52, ALogP 3.86, HBA 5, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: FSGKVHCWDKUUMJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 488.53, ALogP 4.74, HBA 4, HBD 0, PSA 57.69, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: QYUJVXKCYGKGBB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 506.52, ALogP 4.88, HBA 4, HBD 0, PSA 57.69, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(C2CCCCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: KFAXJQMUMIBYAF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494.58, ALogP 5.12, HBA 4, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): CCNc1nccc2[nH]c3ccccc3c12
InChIKey: DKZAZCYUFWZSQX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 211.27, ALogP 3.15, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CCCNc1nccc2[nH]c3ccccc3c12
InChIKey: QMHBXWJLIZCXMT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 225.29, ALogP 3.54, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): COCCNc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: JODYSDJXVCGOTM-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.33, ALogP 2.33, HBA 6, HBD 1, PSA 75.24, QED 0.73
Compound (SMILES): COC[C@H](C)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: QFRGWKAILYTQFP-LBPRGKRZSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 307.36, ALogP 2.71, HBA 6, HBD 1, PSA 75.24, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N[C@H]4CC[C@H](O)CC4)nn23)cc1
InChIKey: YWGCMNUFSIJDEV-WKILWMFISA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 333.4, ALogP 2.98, HBA 6, HBD 2, PSA 86.24, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N[C@H]4CCC[C@H](O)C4)nn23)cc1
InChIKey: JOSUNNCSNPYZMH-HOTGVXAUSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 333.4, ALogP 2.98, HBA 6, HBD 2, PSA 86.24, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N[C@H]4CCCC[C@@H]4O)nn23)cc1
InChIKey: FNHLCRLFBYBTNE-RDJZCZTQSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 333.4, ALogP 2.98, HBA 6, HBD 2, PSA 86.24, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NC4CCCCC4)nn23)cc1
InChIKey: DJWHAISGEPYECC-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 317.4, ALogP 4.01, HBA 5, HBD 1, PSA 66.01, QED 0.79
Compound (SMILES): CCCCc1ccc(-c2ccc3c(CC)c(-c4ccc(C(=O)O)c(O)c4)[nH]c3c2F)cc1
InChIKey: XUHXHDMOIJZESX-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 431.51, ALogP 6.95, HBA 2, HBD 3, PSA 73.32, QED 0.3
Compound (SMILES): CCCCc1ccc(-c2ccc3c(C(C)C)c(-c4ccc(C(=O)O)c(O)c4)[nH]c3c2F)cc1
InChIKey: AXCOYOPUGNEVTQ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.53, ALogP 7.51, HBA 2, HBD 3, PSA 73.32, QED 0.28
Compound (SMILES): CCCCc1ccc(-c2ccc3nc(-c4ccc(C(=O)O)cc4)[nH]c3c2)cc1
InChIKey: DXGGXFJKELTYAT-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.45, ALogP 5.94, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): CCCCc1ccc(-c2ccc3nc(-c4ccc(C(=O)O)c(O)c4)[nH]c3c2)cc1
InChIKey: GSGINGQDLLWOPZ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 386.45, ALogP 5.64, HBA 3, HBD 3, PSA 86.21, QED 0.4
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)c(C)c2)o1
InChIKey: HSCYIVKNKNXHIF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.63, ALogP 5.33, HBA 6, HBD 1, PSA 74.5, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(N)[nH]c(=O)c2c1
InChIKey: ARHWJQAVEJWQCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 334.38, ALogP 2.37, HBA 4, HBD 3, PSA 100.87, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2nc(N)[nH]c(=O)c2c1
InChIKey: FETWTOUTSOBFEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 455.52, ALogP 3.57, HBA 6, HBD 3, PSA 113.34, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2nc(N)[nH]c(=O)c2c1
InChIKey: IYRDUJFPWHTSKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 440.51, ALogP 3.73, HBA 6, HBD 3, PSA 117, QED 0.45
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C[C@@H]1O[C@H]1CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: CWGFYNPLBOXQHI-PPMIAYNCSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Binding affinity to Carica papaya papain treated up to 2 hrs at 25 degC by Dixon plot
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 568.63, ALogP 0.98, HBA 8, HBD 4, PSA 164.46, QED 0.19
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C[C@H]1O[C@H]1CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: CWGFYNPLBOXQHI-KKXZWXNMSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Binding affinity to Carica papaya papain treated up to 2 hrs at 25 degC by Dixon plot
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 568.63, ALogP 0.98, HBA 8, HBD 4, PSA 164.46, QED 0.19
Compound (SMILES): COc1c(Br)ccc2oc(COc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: KQIFSUSWYMDFOC-AREMUKBSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 602.5, ALogP 6.15, HBA 6, HBD 2, PSA 115.07, QED 0.22
Compound (SMILES): COc1ccccc1SC[C@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YDDMVPLLJTZTQL-LAABSITASA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P24347
Assay: Inhibition of MMP11
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 728.81, ALogP 5.86, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1
InChIKey: PTUCPHGSAFOJAU-MGONOCMRSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human MMP10 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate by spectrophotometric analysis
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 818.01, ALogP 4.36, HBA 8, HBD 6, PSA 239.22, QED 0.08
Compound (SMILES): Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIKey: FLTYDFYSVZBKOB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.46, ALogP 3.04, HBA 5, HBD 1, PSA 81.3, QED 0.51
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1
InChIKey: PSPZHJCIFHRWNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.34, ALogP 3.11, HBA 3, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): O=c1c2sccc2[nH]c(=S)n1-c1ccccc1
InChIKey: HTRUBLMPPVBOHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.34, ALogP 3.11, HBA 4, HBD 1, PSA 37.79, QED 0.68
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(Br)ccc3o2)c1
InChIKey: VNLPVWHRKKWDQB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 315.17, ALogP 4.53, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)/C(N)=C/C(=O)N1Cc2ccccc2C1
InChIKey: AMRGXWNGMBFCCV-QDECMSLZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 310.36, ALogP 0.89, HBA 4, HBD 1, PSA 90.43, QED 0.82
Compound (SMILES): N#C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1cc2ccccc2[nH]1
InChIKey: ZMVYELWYURPOIB-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 344.42, ALogP 2.51, HBA 3, HBD 2, PSA 85.91, QED 0.77
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)/C=C/c1cccc(Cl)c1
InChIKey: AGUILNAYEDJFSM-FIFLTTCUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.19, ALogP 5.29, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): CCSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: RTSIROWBBFPFHQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 509.6, ALogP 2.77, HBA 6, HBD 5, PSA 108.28, QED 0.26
Compound (SMILES): CSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: SAQHQBAGPCZQKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 480.56, ALogP 2.79, HBA 5, HBD 4, PSA 82.26, QED 0.44
Compound (SMILES): CSc1ccc(CNC2CCN(C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: HNYWXTUFPHFELD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 509.6, ALogP 2.72, HBA 6, HBD 4, PSA 99.49, QED 0.32
Compound (SMILES): CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIKey: QCBRPSGOJNPXNN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 537.65, ALogP 3.5, HBA 6, HBD 4, PSA 99.49, QED 0.27
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c2)c1
InChIKey: KUARAUXPEGUHNO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 484.92, ALogP 4.49, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)c3)c2c1
InChIKey: PUJGLMYFIYRHIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.92, ALogP 4.49, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c2)c1C
InChIKey: RSMCCEMRGNFJPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 498.94, ALogP 4.8, HBA 6, HBD 2, PSA 114.7, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(c3nc4ccccc4[nH]3)CC2)c2ccccc21
InChIKey: DFRJFLMARWUQQJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.49, ALogP 2.88, HBA 4, HBD 1, PSA 69.3, QED 0.74
Compound (SMILES): Fc1ccc2c(c1)[nH]c(=S)n2-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: JUGGIWHGQWMUBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.51, ALogP 5.08, HBA 4, HBD 1, PSA 33.19, QED 0.47
Compound (SMILES): CCSC1Nc2cc(F)ccc2N1c1ccc(OCCCN2CCCCC2)cc1
InChIKey: LVWQLKMKLVGJBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 415.58, ALogP 5.68, HBA 5, HBD 1, PSA 27.74, QED 0.56
Compound (SMILES): CCOC1Nc2cc(F)ccc2N1c1ccc(OCCCN2CCCCC2)cc1
InChIKey: HLQPQPMYUPXRLR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.51, ALogP 4.96, HBA 5, HBD 1, PSA 36.97, QED 0.63
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: NEFFMZJKQNSKMQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.47, ALogP 2.74, HBA 7, HBD 0, PSA 96.23, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: NOSLURAXCPEKTG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.57, ALogP 3.05, HBA 6, HBD 0, PSA 84.72, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: IOSCQMWDOQVSFE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.53, ALogP 2.85, HBA 6, HBD 0, PSA 90.71, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: DROQOZZKFMYZSC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.53, ALogP 3.73, HBA 5, HBD 0, PSA 81.48, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCCC3)CC2)c(F)c1
InChIKey: JJSMOCAWYBZNSM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 523.65, ALogP 2.59, HBA 7, HBD 0, PSA 95.07, QED 0.59
Compound (SMILES): CCCCNc1nccc2[nH]c3ccccc3c12
InChIKey: IXKMSVHWGUFUOT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human recombinant urotensin 2 receptor expressed in HEK293 cells assessed as inhibition of intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 239.32, ALogP 3.93, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CCCCCNc1nccc2[nH]c3ccccc3c12
InChIKey: QIUBQAXHKBRFBV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 253.35, ALogP 4.32, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): CCCCCCNc1nccc2[nH]c3ccccc3c12
InChIKey: OUUFORIAIYLPKV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 267.38, ALogP 4.71, HBA 2, HBD 2, PSA 40.71, QED 0.64
Compound (SMILES): CCCC(C)Nc1nccc2[nH]c3ccccc3c12
InChIKey: KGEYNLYMGMIPGL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 253.35, ALogP 4.32, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): CCC(C)CNc1nccc2[nH]c3ccccc3c12
InChIKey: YZWMTFORQSIEAP-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 253.35, ALogP 4.17, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): CC(C)CCNc1nccc2[nH]c3ccccc3c12
InChIKey: GQDYLWRPYFOLCP-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 253.35, ALogP 4.17, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): c1ccc2c(c1)[nH]c1ccnc(NC3CC3)c12
InChIKey: QQSIXKFLZGZDPA-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.28, ALogP 3.29, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NC4CCCNC4)nn23)cc1
InChIKey: IFPOOFCCNJJYIN-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.38, ALogP 2.43, HBA 6, HBD 2, PSA 78.04, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccc(N5CCOCC5)cc4)nn23)cc1
InChIKey: MMVYDPKCKNBKDM-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.48, ALogP 3.72, HBA 7, HBD 1, PSA 78.48, QED 0.54
Compound (SMILES): CC(C)[C@H](N)c1cccc(N2CCOCC2)c1
InChIKey: CWUIPIXTQOQATR-AWEZNQCLSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 234.34, ALogP 2.18, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): C[C@@H](N)c1cccc(N2CCOCC2)c1
InChIKey: HUBJUNYFFJVKPC-SNVBAGLBSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 206.29, ALogP 1.54, HBA 3, HBD 1, PSA 38.49, QED 0.8
Compound (SMILES): C[C@H](N)c1cccc(N2CCOCC2)c1
InChIKey: HUBJUNYFFJVKPC-JTQLQIEISA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.29, ALogP 1.54, HBA 3, HBD 1, PSA 38.49, QED 0.8
Compound (SMILES): CCCCc1ccc(-c2ccc3c4c([nH]c3c2F)-c2ccc(NC(C)=O)cc2C4)cc1
InChIKey: LDZBNTKIPYMZGE-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.51, ALogP 6.85, HBA 1, HBD 2, PSA 44.89, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)[nH]c(-c3cccs3)nc2c1
InChIKey: IWXAZQJAMFBEQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 401.49, ALogP 4.52, HBA 4, HBD 2, PSA 74.85, QED 0.53
Compound (SMILES): CCCCn1c(=O)[nH]c2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc2c1=O
InChIKey: MLRPTMQFKQABQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 391.47, ALogP 3.36, HBA 4, HBD 2, PSA 83.96, QED 0.68
Compound (SMILES): CCCCn1c(=O)[nH]c2cc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)ccc2c1=O
InChIKey: AYTRQBCIXWLXSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 512.61, ALogP 4.55, HBA 6, HBD 2, PSA 96.43, QED 0.38
Compound (SMILES): CCCCn1c(=O)[nH]c2cc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)ccc2c1=O
InChIKey: CBEOGLQHMQIJNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.6, ALogP 4.71, HBA 6, HBD 2, PSA 100.09, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3[C@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: RJSKOAOWDAMMHR-FYYLOGMGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 448.52, ALogP 3.28, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@]3(CC(=O)NO)C[C@@H](C)N[C@@H](C)C3)cc2)c2ccccc2n1
InChIKey: OBBSDCUMPDPHQF-BEEZEEGUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 476.58, ALogP 3.65, HBA 6, HBD 4, PSA 112.58, QED 0.31
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)N[C@H](CN)C1CCCCC1
InChIKey: JSBBPBYPNTXUOQ-QWHCGFSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 264.37, ALogP 1.59, HBA 3, HBD 2, PSA 82.15, QED 0.81
Compound (SMILES): N[C@@H](COc1cc(F)cc(F)c1)Cc1cc2ccccc2[nH]1
InChIKey: ZMMYLJZWOPBDMF-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.32, ALogP 3.39, HBA 2, HBD 2, PSA 51.04, QED 0.76
Compound (SMILES): CCCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIKey: ZLCNHSCBXLSFMN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 551.68, ALogP 3.89, HBA 6, HBD 4, PSA 99.49, QED 0.25
Compound (SMILES): CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC)C1
InChIKey: INPOAGGWPPCRMS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 594.7, ALogP 3.67, HBA 6, HBD 5, PSA 114.6, QED 0.25
Compound (SMILES): CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCCC2)C1
InChIKey: JGMQOJSHZALBEB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 634.77, ALogP 4.54, HBA 6, HBD 4, PSA 105.81, QED 0.27
Compound (SMILES): CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1
InChIKey: DTVGIALKWCQVQS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 537.65, ALogP 3.5, HBA 6, HBD 4, PSA 99.49, QED 0.27
Compound (SMILES): O=C1OC2(CCN(c3nc4ccccc4[nH]3)CC2)c2ccccc21
InChIKey: QCYXSEHOIKPNEU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 319.36, ALogP 3.23, HBA 4, HBD 1, PSA 58.22, QED 0.7
Compound (SMILES): O=C1OC2(CCN(c3nc4ccccc4s3)CC2)c2ccccc21
InChIKey: NCUNIFKXVMUICV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 3.96, HBA 5, HBD 0, PSA 42.43, QED 0.63
Compound (SMILES): O=C1OC2(CCN(c3nc4cccnc4[nH]3)CC2)c2ccccc21
InChIKey: HGIKLJRULHRHFD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.35, ALogP 2.62, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): O=C1OC2(CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccccc21
InChIKey: YCPYOJBHAKGTTA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 333.39, ALogP 3.22, HBA 4, HBD 1, PSA 58.22, QED 0.73
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cccnc4[nH]3)CC2)c2ccccc21
InChIKey: USLMZJYYMQBCLK-GGZYXLCDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 319.36, ALogP 3.68, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3N3CCOCC3)CC2)c(F)c1
InChIKey: UUPNMBYEWFVNFJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.48, ALogP 2.83, HBA 5, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(N)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: MJMSKGOJHIEYSL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.49, ALogP 2.41, HBA 6, HBD 1, PSA 79.11, QED 0.6
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(C)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: WOSATHWKIQUKKX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.5, ALogP 3.14, HBA 5, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(Br)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: OAXOCFSEJVQHJF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.37, ALogP 3.59, HBA 5, HBD 0, PSA 53.09, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CC3)CC2)c(F)c1
InChIKey: DXQWUWTWIWAQPL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 510.61, ALogP 2.38, HBA 7, HBD 0, PSA 101.06, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3)CC2)c(F)c1
InChIKey: CDDNTKMGFOAWQC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 516.62, ALogP 3.26, HBA 6, HBD 0, PSA 91.83, QED 0.52
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QPNWHIMAZBIEMR-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.88, ALogP 2.01, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): c1ccc2c(c1)[nH]c1ccnc(NCC3CC3)c12
InChIKey: QYUKJFOMDLBKEW-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 237.31, ALogP 3.54, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): c1ccc2c(c1)[nH]c1ccnc(NC3CCCCC3)c12
InChIKey: KQCOOFQMYJSORJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.36, ALogP 4.46, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): c1ccc2c(c1)[nH]c1ccnc(NCC3CCCCC3)c12
InChIKey: NDWLFGIFNWWEJB-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 279.39, ALogP 4.71, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): c1ccc(Nc2nccc3[nH]c4ccccc4c23)cc1
InChIKey: JDDJYFBQNPNWCT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.31, ALogP 4.46, HBA 2, HBD 2, PSA 40.71, QED 0.56
Compound (SMILES): c1ccc(CNc2nccc3[nH]c4ccccc4c23)cc1
InChIKey: BAXGMVZPIKBETJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 273.34, ALogP 4.33, HBA 2, HBD 2, PSA 40.71, QED 0.58
Compound (SMILES): c1ccc(CCNc2nccc3[nH]c4ccccc4c23)cc1
InChIKey: PNQVUOMNSMHNSU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 287.37, ALogP 4.37, HBA 2, HBD 2, PSA 40.71, QED 0.58
Compound (SMILES): c1csc(CNc2nccc3[nH]c4ccccc4c23)c1
InChIKey: GTBMANUVWDTQIY-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 279.37, ALogP 4.39, HBA 3, HBD 2, PSA 40.71, QED 0.58
Compound (SMILES): CCCCc1ccc(-c2ccc3c4c([nH]c3c2F)-c2ccc(NC(=O)C(=O)O)cc2C4)cc1
InChIKey: KBHMPAXRTWKCOT-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.49, ALogP 5.91, HBA 2, HBD 3, PSA 82.19, QED 0.3
Compound (SMILES): CCCCc1ccc(-c2ccc3c4c([nH]c3c2F)-c2cc(NC(C)=O)c(C(=O)O)cc2C4)cc1
InChIKey: WHGSUNIEZVUQEJ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.52, ALogP 6.54, HBA 2, HBD 3, PSA 82.19, QED 0.27
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: IHHDULBFZKMDGI-QFIPXVFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.53, ALogP 3, HBA 4, HBD 3, PSA 83.12, QED 0.55
Compound (SMILES): CCCCn1c(=O)[nH]c2cc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)ccc2c1=O
InChIKey: SNCYZGYEGOTFEM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.68, ALogP 4.47, HBA 6, HBD 2, PSA 90.44, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)nnc2c1
InChIKey: GURGQFBRXVKIQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.44, ALogP 3.07, HBA 5, HBD 1, PSA 76.88, QED 0.74